Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_n-octanol.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-80494.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= 80496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 7-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=n-octanol) ---------------------------------------------------------------------- 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=25,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74913481 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09250 -24.81285 -24.80118 -19.23155 -14.49467 Alpha occ. eigenvalues -- -14.42606 -14.42594 -14.40917 -14.39492 -10.33363 Alpha occ. eigenvalues -- -10.32917 -10.32577 -10.32576 -10.30235 -10.29623 Alpha occ. eigenvalues -- -10.29091 -10.28910 -10.28711 -10.28559 -10.28108 Alpha occ. eigenvalues -- -10.27804 -10.27174 -10.27095 -10.26880 -10.26817 Alpha occ. eigenvalues -- -10.26186 -10.26078 -10.25895 -10.25825 -10.25476 Alpha occ. eigenvalues -- -10.23306 -8.06107 -5.99803 -5.99437 -5.99175 Alpha occ. eigenvalues -- -1.26852 -1.26245 -1.11854 -1.07417 -1.01901 Alpha occ. eigenvalues -- -0.94339 -0.93877 -0.91095 -0.90862 -0.87466 Alpha occ. eigenvalues -- -0.85584 -0.84349 -0.82926 -0.80509 -0.79430 Alpha occ. eigenvalues -- -0.78384 -0.76713 -0.75873 -0.69982 -0.68603 Alpha occ. eigenvalues -- -0.66953 -0.65681 -0.65160 -0.64862 -0.62874 Alpha occ. eigenvalues -- -0.61675 -0.61493 -0.58439 -0.58214 -0.56512 Alpha occ. eigenvalues -- -0.55898 -0.55724 -0.54307 -0.53588 -0.52091 Alpha occ. eigenvalues -- -0.51097 -0.50023 -0.49804 -0.49009 -0.48528 Alpha occ. eigenvalues -- -0.48033 -0.47749 -0.46663 -0.46183 -0.46006 Alpha occ. eigenvalues -- -0.45323 -0.45093 -0.44896 -0.44255 -0.44087 Alpha occ. eigenvalues -- -0.43239 -0.42543 -0.42135 -0.41501 -0.40076 Alpha occ. eigenvalues -- -0.39930 -0.39521 -0.39397 -0.38577 -0.38214 Alpha occ. eigenvalues -- -0.37764 -0.37391 -0.36976 -0.36118 -0.35646 Alpha occ. eigenvalues -- -0.35117 -0.34808 -0.31817 -0.31702 -0.30535 Alpha occ. eigenvalues -- -0.30154 -0.30008 -0.29688 -0.28667 -0.28008 Alpha occ. eigenvalues -- -0.27333 -0.25643 -0.24660 Alpha virt. eigenvalues -- -0.06534 -0.03385 -0.02059 -0.01514 -0.00036 Alpha virt. eigenvalues -- 0.01206 0.01455 0.03485 0.03552 0.05865 Alpha virt. eigenvalues -- 0.08376 0.09118 0.10380 0.10629 0.11036 Alpha virt. eigenvalues -- 0.12328 0.12996 0.13776 0.13940 0.14626 Alpha virt. eigenvalues -- 0.15491 0.15554 0.15985 0.16382 0.17286 Alpha virt. eigenvalues -- 0.17479 0.17678 0.18179 0.18447 0.18611 Alpha virt. eigenvalues -- 0.18939 0.19916 0.20214 0.20941 0.21761 Alpha virt. eigenvalues -- 0.22756 0.23216 0.23586 0.24135 0.25153 Alpha virt. eigenvalues -- 0.25464 0.26225 0.26965 0.27331 0.28422 Alpha virt. eigenvalues -- 0.29097 0.30395 0.30690 0.31377 0.32195 Alpha virt. eigenvalues -- 0.33115 0.33627 0.34437 0.35345 0.36964 Alpha virt. eigenvalues -- 0.37529 0.39266 0.39607 0.40421 0.40929 Alpha virt. eigenvalues -- 0.43939 0.44151 0.45169 0.47443 0.48410 Alpha virt. eigenvalues -- 0.49345 0.50008 0.50728 0.51227 0.51947 Alpha virt. eigenvalues -- 0.52389 0.53457 0.53834 0.54042 0.54568 Alpha virt. eigenvalues -- 0.54610 0.55447 0.55795 0.56413 0.56930 Alpha virt. eigenvalues -- 0.57348 0.57904 0.58256 0.58815 0.59020 Alpha virt. eigenvalues -- 0.59271 0.59511 0.59823 0.60524 0.60597 Alpha virt. eigenvalues -- 0.60730 0.61546 0.61782 0.62625 0.63110 Alpha virt. eigenvalues -- 0.64237 0.64464 0.65763 0.66123 0.66408 Alpha virt. eigenvalues -- 0.66519 0.66997 0.67519 0.68533 0.69367 Alpha virt. eigenvalues -- 0.70724 0.70969 0.71550 0.72593 0.73271 Alpha virt. eigenvalues -- 0.73402 0.74549 0.75031 0.75884 0.77357 Alpha virt. eigenvalues -- 0.77606 0.78274 0.78865 0.79208 0.79566 Alpha virt. eigenvalues -- 0.80151 0.80441 0.80579 0.81244 0.82243 Alpha virt. eigenvalues -- 0.82724 0.82985 0.83240 0.83629 0.84635 Alpha virt. eigenvalues -- 0.84874 0.85079 0.85677 0.86238 0.86951 Alpha virt. eigenvalues -- 0.87600 0.87924 0.88623 0.88890 0.89228 Alpha virt. eigenvalues -- 0.89872 0.90111 0.90902 0.91539 0.92474 Alpha virt. eigenvalues -- 0.93247 0.93320 0.94457 0.94898 0.95255 Alpha virt. eigenvalues -- 0.96208 0.97076 0.97265 0.98592 0.99364 Alpha virt. eigenvalues -- 1.00699 1.01357 1.02542 1.02757 1.02930 Alpha virt. eigenvalues -- 1.04195 1.05732 1.07697 1.09194 1.10680 Alpha virt. eigenvalues -- 1.11382 1.11583 1.12116 1.12689 1.13767 Alpha virt. eigenvalues -- 1.14542 1.15629 1.17217 1.17878 1.18595 Alpha virt. eigenvalues -- 1.19403 1.20543 1.21145 1.21637 1.22700 Alpha virt. eigenvalues -- 1.23431 1.24252 1.25505 1.27439 1.27990 Alpha virt. eigenvalues -- 1.28906 1.29786 1.29933 1.31404 1.31630 Alpha virt. eigenvalues -- 1.33696 1.33743 1.35275 1.35642 1.36495 Alpha virt. eigenvalues -- 1.37155 1.37380 1.37715 1.38173 1.38379 Alpha virt. eigenvalues -- 1.39093 1.39920 1.40966 1.41596 1.42897 Alpha virt. eigenvalues -- 1.43794 1.43847 1.44828 1.46395 1.47700 Alpha virt. eigenvalues -- 1.47936 1.49203 1.50116 1.50786 1.50966 Alpha virt. eigenvalues -- 1.51798 1.52535 1.52969 1.54575 1.54880 Alpha virt. eigenvalues -- 1.56075 1.57741 1.60149 1.61369 1.63333 Alpha virt. eigenvalues -- 1.64349 1.66921 1.67790 1.68852 1.70061 Alpha virt. eigenvalues -- 1.70885 1.74463 1.75637 1.75826 1.76713 Alpha virt. eigenvalues -- 1.77631 1.77944 1.78802 1.79788 1.80582 Alpha virt. eigenvalues -- 1.80825 1.81184 1.82425 1.82734 1.83795 Alpha virt. eigenvalues -- 1.83975 1.84930 1.86099 1.86889 1.87592 Alpha virt. eigenvalues -- 1.88146 1.89300 1.89514 1.90501 1.91528 Alpha virt. eigenvalues -- 1.92492 1.92890 1.93424 1.94002 1.94346 Alpha virt. eigenvalues -- 1.95030 1.95144 1.95739 1.96258 1.97018 Alpha virt. eigenvalues -- 1.97189 1.97743 1.98186 1.98986 1.99549 Alpha virt. eigenvalues -- 2.01329 2.01754 2.03120 2.04079 2.05612 Alpha virt. eigenvalues -- 2.06022 2.07120 2.07442 2.08118 2.08830 Alpha virt. eigenvalues -- 2.10297 2.10877 2.11262 2.12162 2.12358 Alpha virt. eigenvalues -- 2.12798 2.14362 2.15305 2.16323 2.16743 Alpha virt. eigenvalues -- 2.17607 2.19032 2.21675 2.23201 2.23539 Alpha virt. eigenvalues -- 2.24084 2.25029 2.25994 2.27405 2.27629 Alpha virt. eigenvalues -- 2.28407 2.29027 2.29643 2.30299 2.31060 Alpha virt. eigenvalues -- 2.31598 2.32787 2.33212 2.33786 2.34467 Alpha virt. eigenvalues -- 2.35784 2.35999 2.37034 2.37388 2.38159 Alpha virt. eigenvalues -- 2.40122 2.40488 2.41119 2.41331 2.42060 Alpha virt. eigenvalues -- 2.42484 2.44151 2.45287 2.45654 2.46692 Alpha virt. eigenvalues -- 2.48497 2.49582 2.50031 2.50697 2.51089 Alpha virt. eigenvalues -- 2.51757 2.52464 2.53092 2.54261 2.55000 Alpha virt. eigenvalues -- 2.56732 2.57692 2.58324 2.58767 2.59588 Alpha virt. eigenvalues -- 2.60018 2.60856 2.62435 2.63362 2.63887 Alpha virt. eigenvalues -- 2.64454 2.65464 2.66220 2.66566 2.66810 Alpha virt. eigenvalues -- 2.67361 2.69852 2.70027 2.71174 2.71509 Alpha virt. eigenvalues -- 2.72955 2.74300 2.75736 2.76652 2.76849 Alpha virt. eigenvalues -- 2.78706 2.79196 2.81094 2.82650 2.83415 Alpha virt. eigenvalues -- 2.84316 2.84462 2.85924 2.87806 2.89369 Alpha virt. eigenvalues -- 2.90742 2.92245 2.92802 2.94309 2.95790 Alpha virt. eigenvalues -- 2.97385 2.98409 3.03427 3.05242 3.06572 Alpha virt. eigenvalues -- 3.07347 3.08276 3.09604 3.10263 3.14388 Alpha virt. eigenvalues -- 3.15751 3.18893 3.19335 3.20729 3.22795 Alpha virt. eigenvalues -- 3.24759 3.26748 3.27992 3.30971 3.34810 Alpha virt. eigenvalues -- 3.37567 3.38164 3.40069 3.41213 3.47464 Alpha virt. eigenvalues -- 3.48803 3.49624 3.50223 3.51116 3.53092 Alpha virt. eigenvalues -- 3.54231 3.58715 3.60290 3.79205 3.80877 Alpha virt. eigenvalues -- 3.85436 3.97783 4.05406 4.07649 4.08072 Alpha virt. eigenvalues -- 4.11636 4.13002 4.15070 4.17018 4.17294 Alpha virt. eigenvalues -- 4.20418 4.24723 4.26894 4.29084 4.32900 Alpha virt. eigenvalues -- 4.35557 4.39923 4.42531 4.44441 4.45969 Alpha virt. eigenvalues -- 4.47455 4.49473 4.55233 4.65678 4.66416 Alpha virt. eigenvalues -- 4.70404 4.77802 4.88860 4.92968 5.34157 Alpha virt. eigenvalues -- 5.78430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.276035 -0.000067 0.000000 -0.000420 -0.000012 -0.000004 2 F -0.000067 9.100253 0.000000 0.000018 -0.000026 -0.000001 3 F 0.000000 0.000000 9.089323 0.000000 -0.000000 -0.000000 4 O -0.000420 0.000018 0.000000 8.234050 -0.002801 0.002928 5 N -0.000012 -0.000026 -0.000000 -0.002801 6.740480 0.289861 6 N -0.000004 -0.000001 -0.000000 0.002928 0.289861 6.791635 7 N -0.000000 -0.000000 0.000000 -0.000067 -0.076889 -0.068986 8 N -0.081802 -0.000000 0.000000 -0.015729 -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 0.000355 -0.119753 0.471817 11 C 0.000000 0.000009 -0.000001 0.000879 0.378460 -0.107703 12 C 0.001360 -0.006756 0.000000 -0.060499 0.239336 -0.055268 13 C 0.001460 0.001842 -0.000033 0.232468 -0.053368 -0.002414 14 C -0.058640 -0.007517 0.000000 -0.048793 0.004091 -0.000016 15 C 0.000598 -0.000105 -0.000000 -0.006144 -0.000096 0.000000 16 C 0.312155 0.000270 -0.000000 -0.010387 0.000046 -0.000049 17 C 0.316162 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.085943 0.000000 0.000000 0.000497 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003152 0.000000 0.000000 0.000086 0.000000 -0.000005 21 C 0.000240 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000060 -0.000000 -0.000000 -0.000113 0.000000 0.000004 26 C -0.000221 -0.061287 0.003650 -0.051851 -0.003970 0.000060 27 C 0.000003 0.002916 -0.038518 -0.008967 0.000850 0.000018 28 C 0.000000 -0.000059 0.287218 0.000754 -0.000012 0.000001 29 C 0.000000 0.002970 -0.043556 -0.000008 0.000012 0.000000 30 C -0.000001 -0.042621 0.003386 -0.000060 -0.000004 0.000000 31 C -0.000025 0.280215 0.000109 0.003003 -0.000958 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005430 -0.048120 33 H -0.000000 -0.000091 -0.000000 0.000030 -0.042405 0.003053 34 H 0.000980 0.000002 0.000000 0.285755 -0.000779 0.003171 35 H -0.001869 0.016038 -0.000000 0.003476 -0.000001 -0.000002 36 H -0.027885 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000055 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000041 -0.000000 0.000000 0.000121 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000762 0.015634 -0.000035 0.000006 42 H -0.000000 -0.000019 -0.000924 0.000000 0.000000 -0.000000 43 H 0.000000 0.000077 -0.000018 0.000000 0.000000 0.000000 44 H 0.000126 0.014622 -0.000000 0.003298 -0.032556 0.002865 45 H -0.000985 0.000124 -0.000000 -0.002039 -0.034659 0.005441 46 H 0.000117 -0.000005 0.000000 0.012041 -0.000002 -0.000000 47 H 0.002637 -0.000002 0.000000 0.000164 0.000001 -0.000000 48 H -0.000242 0.000054 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081802 -0.000000 -0.000000 0.000000 0.001360 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006756 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000067 -0.015729 -0.000000 0.000355 0.000879 -0.060499 5 N -0.076889 -0.000027 -0.000000 -0.119753 0.378460 0.239336 6 N -0.068986 -0.000035 -0.000000 0.471817 -0.107703 -0.055268 7 N 6.764749 0.000000 0.000000 0.454903 0.509308 0.005943 8 N 0.000000 6.962856 -0.000000 0.000001 -0.000004 -0.005512 9 N 0.000000 -0.000000 6.728197 -0.000000 -0.000000 0.000000 10 C 0.454903 0.000001 -0.000000 4.718737 -0.128372 0.008938 11 C 0.509308 -0.000004 -0.000000 -0.128372 4.707863 -0.037838 12 C 0.005943 -0.005512 0.000000 0.008938 -0.037838 5.089218 13 C 0.000010 -0.002844 0.000000 0.000244 -0.004059 0.335372 14 C -0.000000 -0.062098 0.000000 0.000006 0.000122 -0.071970 15 C 0.000000 -0.004843 -0.000000 -0.000000 -0.000000 0.005261 16 C -0.000000 0.405362 0.000000 0.000001 -0.000011 -0.008275 17 C 0.000000 -0.104168 -0.000000 0.000000 0.000000 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-0.000034 35 H 0.000003 0.000771 0.000183 0.004775 -0.003145 -0.003406 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000074 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000017 0.000049 0.000003 -0.000010 42 H -0.004816 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509552 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.518779 -0.019628 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019628 0.511975 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.539512 -0.026348 -0.025092 47 H -0.000000 -0.000001 -0.000003 -0.026348 0.545288 -0.025584 48 H -0.000001 -0.000006 -0.000003 -0.025092 -0.025584 0.540920 Mulliken charges: 1 1 S 0.343025 2 F -0.300837 3 F -0.299876 4 O -0.587689 5 N -0.290215 6 N -0.288240 7 N -0.517732 8 N -0.527070 9 N -0.526747 10 C 0.182261 11 C 0.276142 12 C -0.116310 13 C 0.239003 14 C -0.172631 15 C -0.379688 16 C 0.055652 17 C -0.398509 18 C 0.267581 19 C 0.279769 20 C 0.055150 21 C -0.154648 22 C -0.115478 23 C 0.032827 24 C -0.111750 25 C -0.143942 26 C -0.052490 27 C -0.185635 28 C 0.356948 29 C -0.189524 30 C -0.182989 31 C 0.333425 32 H 0.162808 33 H 0.186359 34 H 0.351899 35 H 0.171143 36 H 0.208171 37 H 0.162919 38 H 0.175878 39 H 0.175530 40 H 0.170264 41 H 0.179817 42 H 0.172651 43 H 0.175309 44 H 0.182341 45 H 0.184170 46 H 0.155962 47 H 0.151467 48 H 0.153532 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.343025 2 F -0.300837 3 F -0.299876 4 O -0.235790 5 N -0.290215 6 N -0.288240 7 N -0.517732 8 N -0.527070 9 N -0.526747 10 C 0.345069 11 C 0.462501 12 C 0.250201 13 C 0.239003 14 C -0.001489 15 C 0.081273 16 C 0.055652 17 C -0.190338 18 C 0.267581 19 C 0.279769 20 C 0.055150 21 C 0.008271 22 C 0.060401 23 C 0.032827 24 C 0.063780 25 C 0.026321 26 C -0.052490 27 C -0.005818 28 C 0.356948 29 C -0.016873 30 C -0.007680 31 C 0.333425 Electronic spatial extent (au): = 99888.4886 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7498 Y= 0.8715 Z= -3.2100 Tot= 11.2527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.2053 YY= -189.4040 ZZ= -229.8701 XY= -88.0989 XZ= -82.1193 YZ= -7.5525 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6212 YY= 16.4225 ZZ= -24.0436 XY= -88.0989 XZ= -82.1193 YZ= -7.5525 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.0325 YYY= -4974.5966 ZZZ= -3842.4934 XYY= -919.9162 XXY= -1656.0944 XXZ= -1192.1295 XZZ= -923.9595 YZZ= -1543.7164 YYZ= -1194.1399 XYZ= -512.7041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4045.2228 YYYY= -91371.4769 ZZZZ= -57937.3253 XXXY= -2128.2538 XXXZ= -2732.9092 YYYX= -10826.3036 YYYZ= -26869.0812 ZZZX= -11635.1747 ZZZY= -23641.0457 XXYY= -15916.6355 XXZZ= -10666.4862 YYZZ= -21468.0745 XXYZ= -8339.7683 YYXZ= -4595.9220 ZZXY= -4983.3051 N-N= 3.123340387785D+03 E-N=-1.044631246664D+04 KE= 1.781245308445D+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 0.000919129 -0.000553331 0.000550916 2 9 0.001392417 -0.000439975 -0.000646310 3 9 0.002698700 -0.000809750 -0.001434602 4 8 0.003144060 0.000176185 0.000744291 5 7 0.001107899 0.001792224 -0.001903910 6 7 0.000733696 0.001340478 -0.001225002 7 7 0.002508832 0.000068541 0.001176162 8 7 0.002063531 0.000115626 -0.000595196 9 7 0.001033426 -0.000550350 0.000872857 10 6 0.002623646 0.000090943 0.001776162 11 6 -0.004927237 -0.002474348 -0.000360327 12 6 -0.002617991 -0.000876369 -0.000201968 13 6 -0.002088751 0.000572201 -0.000869192 14 6 -0.000050920 0.000466452 0.000075763 15 6 0.000242508 0.000184059 -0.000133402 16 6 -0.001709879 0.000447976 0.000312241 17 6 -0.000186961 0.000005935 -0.000139385 18 6 -0.000422828 0.000294822 -0.000121212 19 6 -0.001591509 0.000911480 -0.001493575 20 6 -0.000388250 0.000035446 -0.000299401 21 6 -0.000798137 0.000524408 0.000876526 22 6 -0.000160695 -0.000080413 0.001457033 23 6 -0.000221686 0.000119840 -0.000124510 24 6 0.001575531 -0.000562646 -0.000743651 25 6 0.000514119 -0.000080993 -0.000331559 26 6 -0.000150562 0.000225168 0.000482542 27 6 0.000564785 0.000173822 -0.000336692 28 6 -0.003214188 0.000895454 0.001884673 29 6 0.000473107 -0.000107501 -0.000346994 30 6 -0.000179439 0.000038687 0.000026204 31 6 -0.001087091 0.000351319 0.000509937 32 1 0.000361600 0.000020032 0.000247519 33 1 -0.000295965 -0.000071236 0.000360843 34 1 -0.001527323 -0.001497107 0.000602444 35 1 0.000348245 -0.000351611 0.000169963 36 1 -0.000385948 0.000165972 0.000100269 37 1 0.000197677 -0.000332152 0.000154185 38 1 -0.000529561 0.000223579 -0.000123231 39 1 -0.000120296 0.000030986 -0.000453465 40 1 0.000360408 -0.000287387 0.000058304 41 1 -0.000009616 -0.000231454 -0.000429981 42 1 -0.000348948 0.000153217 -0.000074646 43 1 0.000201316 -0.000002167 -0.000209081 44 1 0.000483735 -0.000205020 0.000483410 45 1 -0.000449851 0.000194250 -0.000350461 46 1 -0.000029132 -0.000398020 0.000056523 47 1 0.000176903 0.000337285 0.000025881 48 1 -0.000232504 -0.000044556 -0.000056895 ------------------------------------------------------------------- Cartesian Forces: Max 0.004927237 RMS 0.001012988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004330633 RMS 0.000656258 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=-6.72695812D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05002626 RMS(Int)= 0.00052001 Iteration 2 RMS(Cart)= 0.00088764 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00047 0.00000 -0.00152 -0.00152 3.28328 R2 3.24011 -0.00078 0.00000 -0.00242 -0.00242 3.23769 R3 2.56050 -0.00158 0.00000 -0.00293 -0.00293 2.55757 R4 2.52903 0.00315 0.00000 0.00546 0.00546 2.53449 R5 2.64236 0.00230 0.00000 0.00500 0.00500 2.64735 R6 1.83970 0.00132 0.00000 0.00250 0.00250 1.84221 R7 2.54718 0.00166 0.00000 0.00269 0.00269 2.54987 R8 2.54703 -0.00267 0.00000 -0.00501 -0.00501 2.54202 R9 2.72223 0.00221 0.00000 0.00559 0.00559 2.72781 R10 2.49499 0.00031 0.00000 0.00055 0.00055 2.49554 R11 2.56417 0.00023 0.00000 0.00074 0.00075 2.56492 R12 2.48921 0.00433 0.00000 0.00704 0.00704 2.49625 R13 2.46143 0.00077 0.00000 0.00122 0.00122 2.46266 R14 2.60218 0.00043 0.00000 0.00095 0.00095 2.60313 R15 2.19536 0.00146 0.00000 0.00115 0.00115 2.19651 R16 2.04345 0.00044 0.00000 0.00122 0.00122 2.04467 R17 2.04361 -0.00013 0.00000 -0.00037 -0.00037 2.04323 R18 2.93458 -0.00009 0.00000 -0.00033 -0.00033 2.93426 R19 2.06391 -0.00062 0.00000 -0.00178 -0.00178 2.06213 R20 2.06349 -0.00032 0.00000 -0.00092 -0.00092 2.06256 R21 2.95692 -0.00084 0.00000 -0.00316 -0.00316 2.95375 R22 2.87879 0.00064 0.00000 0.00214 0.00214 2.88093 R23 2.89643 -0.00000 0.00000 -0.00001 -0.00001 2.89643 R24 2.83987 -0.00018 0.00000 -0.00055 -0.00055 2.83932 R25 2.06796 -0.00051 0.00000 -0.00149 -0.00149 2.06647 R26 2.06381 0.00020 0.00000 0.00058 0.00058 2.06439 R27 2.06605 -0.00033 0.00000 -0.00095 -0.00095 2.06510 R28 2.06512 0.00004 0.00000 0.00012 0.00012 2.06524 R29 2.59065 0.00024 0.00000 0.00047 0.00046 2.59111 R30 2.04152 0.00025 0.00000 0.00069 0.00069 2.04221 R31 2.77591 -0.00016 0.00000 -0.00043 -0.00043 2.77547 R32 2.70208 -0.00090 0.00000 -0.00220 -0.00220 2.69988 R33 2.64787 0.00105 0.00000 0.00230 0.00230 2.65017 R34 2.64667 0.00125 0.00000 0.00274 0.00274 2.64941 R35 2.61635 -0.00015 0.00000 -0.00030 -0.00030 2.61605 R36 2.05133 -0.00024 0.00000 -0.00067 -0.00067 2.05067 R37 2.64769 0.00104 0.00000 0.00229 0.00229 2.64998 R38 2.04998 -0.00004 0.00000 -0.00011 -0.00011 2.04987 R39 2.64581 0.00087 0.00000 0.00190 0.00190 2.64772 R40 2.61839 -0.00027 0.00000 -0.00056 -0.00056 2.61783 R41 2.05004 0.00005 0.00000 0.00015 0.00015 2.05019 R42 2.04900 -0.00001 0.00000 -0.00002 -0.00002 2.04898 R43 2.63552 0.00064 0.00000 0.00139 0.00139 2.63692 R44 2.63741 0.00010 0.00000 0.00024 0.00024 2.63765 R45 2.62010 -0.00011 0.00000 -0.00023 -0.00023 2.61987 R46 2.04634 -0.00006 0.00000 -0.00016 -0.00016 2.04618 R47 2.61967 -0.00009 0.00000 -0.00023 -0.00023 2.61944 R48 2.62786 -0.00012 0.00000 -0.00029 -0.00029 2.62757 R49 2.04871 0.00008 0.00000 0.00022 0.00022 2.04894 R50 2.61662 0.00028 0.00000 0.00058 0.00058 2.61720 R51 2.04945 -0.00007 0.00000 -0.00020 -0.00020 2.04926 A1 1.56306 0.00028 0.00000 0.00067 0.00068 1.56374 A2 1.86598 -0.00136 0.00000 -0.00847 -0.00847 1.85751 A3 1.91385 -0.00050 0.00000 -0.00275 -0.00276 1.91110 A4 2.10033 0.00163 0.00000 0.00691 0.00691 2.10724 A5 2.26789 -0.00113 0.00000 -0.00412 -0.00412 2.26378 A6 1.78418 0.00218 0.00000 0.00818 0.00819 1.79236 A7 1.78338 0.00091 0.00000 0.00532 0.00532 1.78870 A8 1.96180 -0.00096 0.00000 -0.00338 -0.00338 1.95842 A9 2.01442 -0.00226 0.00000 -0.00935 -0.00934 2.00508 A10 2.11997 0.00111 0.00000 0.00457 0.00457 2.12454 A11 2.14877 0.00115 0.00000 0.00478 0.00478 2.15355 A12 1.92892 -0.00033 0.00000 -0.00138 -0.00139 1.92753 A13 2.14588 -0.00019 0.00000 -0.00156 -0.00156 2.14432 A14 2.20838 0.00053 0.00000 0.00292 0.00292 2.21130 A15 1.96580 -0.00084 0.00000 -0.00344 -0.00344 1.96236 A16 1.90864 -0.00015 0.00000 -0.00364 -0.00363 1.90500 A17 1.85130 0.00070 0.00000 0.00651 0.00652 1.85782 A18 1.92474 0.00060 0.00000 0.00245 0.00244 1.92718 A19 1.91332 0.00003 0.00000 0.00110 0.00110 1.91442 A20 1.89768 -0.00034 0.00000 -0.00292 -0.00292 1.89476 A21 1.92254 0.00007 0.00000 -0.00279 -0.00283 1.91971 A22 1.92547 -0.00068 0.00000 -0.00733 -0.00736 1.91811 A23 1.86721 0.00047 0.00000 0.00708 0.00710 1.87431 A24 1.91168 -0.00020 0.00000 -0.00399 -0.00402 1.90766 A25 1.91134 -0.00028 0.00000 0.00089 0.00090 1.91224 A26 1.92521 0.00062 0.00000 0.00642 0.00644 1.93165 A27 1.94209 0.00048 0.00000 0.00109 0.00107 1.94316 A28 1.92901 -0.00134 0.00000 -0.01044 -0.01044 1.91858 A29 1.88492 0.00042 0.00000 0.00507 0.00507 1.89000 A30 1.91195 0.00055 0.00000 0.00096 0.00095 1.91290 A31 1.90544 -0.00041 0.00000 0.00054 0.00053 1.90596 A32 1.88936 0.00030 0.00000 0.00301 0.00302 1.89238 A33 1.91877 0.00042 0.00000 0.00344 0.00344 1.92221 A34 1.93068 -0.00042 0.00000 -0.00377 -0.00377 1.92691 A35 1.92973 0.00010 0.00000 0.00097 0.00096 1.93069 A36 1.89881 -0.00008 0.00000 -0.00115 -0.00115 1.89766 A37 1.89355 -0.00002 0.00000 0.00211 0.00210 1.89565 A38 1.89149 -0.00001 0.00000 -0.00160 -0.00160 1.88989 A39 1.98183 0.00035 0.00000 0.00159 0.00158 1.98340 A40 2.13496 0.00102 0.00000 0.00408 0.00406 2.13902 A41 2.16616 -0.00137 0.00000 -0.00545 -0.00547 2.16069 A42 1.92789 -0.00018 0.00000 -0.00100 -0.00100 1.92688 A43 2.11019 -0.00026 0.00000 -0.00160 -0.00160 2.10859 A44 2.24474 0.00043 0.00000 0.00271 0.00271 2.24744 A45 1.99012 0.00050 0.00000 0.00213 0.00213 1.99225 A46 2.08774 -0.00019 0.00000 -0.00083 -0.00083 2.08691 A47 2.20519 -0.00030 0.00000 -0.00126 -0.00126 2.20393 A48 2.11724 -0.00039 0.00000 -0.00163 -0.00163 2.11562 A49 2.09232 -0.00010 0.00000 -0.00044 -0.00044 2.09187 A50 2.07362 0.00049 0.00000 0.00207 0.00207 2.07569 A51 2.10929 -0.00030 0.00000 -0.00120 -0.00121 2.10809 A52 2.09591 0.00045 0.00000 0.00248 0.00248 2.09840 A53 2.07777 -0.00014 0.00000 -0.00122 -0.00122 2.07655 A54 2.09247 -0.00054 0.00000 -0.00225 -0.00225 2.09023 A55 2.10264 -0.00033 0.00000 -0.00259 -0.00260 2.10005 A56 2.08802 0.00087 0.00000 0.00485 0.00485 2.09287 A57 2.09510 -0.00041 0.00000 -0.00171 -0.00171 2.09339 A58 2.09872 -0.00074 0.00000 -0.00302 -0.00302 2.09569 A59 2.08936 0.00115 0.00000 0.00473 0.00473 2.09410 A60 2.09363 -0.00081 0.00000 -0.00355 -0.00355 2.09008 A61 2.08825 0.00088 0.00000 0.00471 0.00471 2.09296 A62 2.10131 -0.00007 0.00000 -0.00117 -0.00117 2.10014 A63 2.10793 0.00002 0.00000 0.00020 0.00020 2.10813 A64 2.07903 0.00046 0.00000 0.00280 0.00280 2.08182 A65 2.09621 -0.00047 0.00000 -0.00300 -0.00300 2.09321 A66 2.09791 0.00077 0.00000 0.00303 0.00303 2.10094 A67 2.14081 -0.00022 0.00000 -0.00094 -0.00094 2.13987 A68 2.04427 -0.00055 0.00000 -0.00204 -0.00204 2.04223 A69 2.09514 0.00002 0.00000 0.00017 0.00016 2.09531 A70 2.08364 0.00035 0.00000 0.00219 0.00219 2.08583 A71 2.10437 -0.00037 0.00000 -0.00231 -0.00232 2.10205 A72 2.07350 -0.00054 0.00000 -0.00211 -0.00211 2.07138 A73 2.07598 0.00011 0.00000 0.00045 0.00045 2.07643 A74 2.13371 0.00043 0.00000 0.00166 0.00166 2.13537 A75 2.06508 -0.00031 0.00000 -0.00151 -0.00152 2.06356 A76 2.09559 0.00054 0.00000 0.00316 0.00316 2.09876 A77 2.12251 -0.00023 0.00000 -0.00165 -0.00165 2.12086 A78 2.08186 0.00006 0.00000 0.00027 0.00027 2.08213 A79 2.12239 -0.00032 0.00000 -0.00192 -0.00192 2.12047 A80 2.07893 0.00025 0.00000 0.00165 0.00165 2.08058 A81 2.08466 -0.00041 0.00000 -0.00169 -0.00169 2.08297 A82 2.05221 0.00007 0.00000 0.00022 0.00022 2.05243 A83 2.14631 0.00034 0.00000 0.00146 0.00146 2.14777 A84 3.13966 0.00010 0.00000 0.00559 0.00559 3.14525 A85 3.14459 -0.00013 0.00000 -0.00711 -0.00711 3.13748 D1 -0.00070 -0.00003 0.00000 -0.00271 -0.00272 -0.00342 D2 3.11845 0.00010 0.00000 0.00801 0.00805 3.12650 D3 0.00740 0.00002 0.00000 0.00173 0.00173 0.00914 D4 -3.10735 -0.00007 0.00000 -0.00237 -0.00236 -3.10971 D5 1.18138 0.00074 0.00000 0.04848 0.04849 1.22987 D6 -0.93122 0.00139 0.00000 0.06006 0.06005 -0.87117 D7 -3.02568 0.00073 0.00000 0.05218 0.05219 -2.97349 D8 0.00521 -0.00001 0.00000 -0.00088 -0.00088 0.00432 D9 3.10102 -0.00004 0.00000 -0.00024 -0.00024 3.10078 D10 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-0.00154 -0.00154 0.01077 D29 3.13711 0.00003 0.00000 0.00096 0.00097 3.13808 D30 0.87250 0.00084 0.00000 0.05881 0.05881 0.93131 D31 2.99333 -0.00009 0.00000 0.04533 0.04533 3.03866 D32 -1.17646 0.00038 0.00000 0.05130 0.05130 -1.12516 D33 3.01004 0.00050 0.00000 0.05348 0.05348 3.06352 D34 -1.15232 -0.00043 0.00000 0.04000 0.04000 -1.11232 D35 0.96108 0.00004 0.00000 0.04597 0.04597 1.00705 D36 -1.18431 0.00047 0.00000 0.05209 0.05209 -1.13222 D37 0.93652 -0.00045 0.00000 0.03861 0.03861 0.97513 D38 3.04991 0.00002 0.00000 0.04458 0.04458 3.09450 D39 -1.03206 -0.00041 0.00000 -0.01938 -0.01937 -1.05142 D40 1.09632 -0.00031 0.00000 -0.02464 -0.02461 1.07170 D41 -3.12307 -0.00045 0.00000 -0.02391 -0.02390 3.13621 D42 3.13207 0.00006 0.00000 -0.00861 -0.00863 3.12344 D43 -1.02274 0.00017 0.00000 -0.01387 -0.01388 -1.03662 D44 1.04105 0.00002 0.00000 -0.01314 -0.01316 1.02789 D45 1.02708 0.00014 0.00000 -0.01122 -0.01122 1.01586 D46 -3.12773 0.00024 0.00000 -0.01648 -0.01647 3.13899 D47 -1.06393 0.00010 0.00000 -0.01574 -0.01575 -1.07969 D48 -0.02767 0.00001 0.00000 0.02340 0.02342 -0.00425 D49 3.13598 -0.00003 0.00000 0.02054 0.02055 -3.12666 D50 2.05570 0.00022 0.00000 0.02466 0.02466 2.08035 D51 -1.06384 0.00018 0.00000 0.02179 0.02179 -1.04205 D52 -2.12230 0.00019 0.00000 0.02433 0.02432 -2.09798 D53 1.04135 0.00015 0.00000 0.02147 0.02145 1.06280 D54 0.99845 -0.00036 0.00000 0.00112 0.00112 0.99956 D55 3.09590 -0.00045 0.00000 -0.00050 -0.00050 3.09540 D56 -1.09186 -0.00067 0.00000 -0.00432 -0.00432 -1.09618 D57 -1.13980 0.00063 0.00000 0.01293 0.01294 -1.12686 D58 0.95765 0.00054 0.00000 0.01132 0.01132 0.96897 D59 3.05308 0.00032 0.00000 0.00750 0.00750 3.06058 D60 3.07725 0.00019 0.00000 0.00840 0.00840 3.08565 D61 -1.10848 0.00010 0.00000 0.00678 0.00678 -1.10170 D62 0.98694 -0.00012 0.00000 0.00296 0.00296 0.98990 D63 2.35729 0.00008 0.00000 0.02355 0.02355 2.38084 D64 -0.80915 0.00024 0.00000 0.03554 0.03553 -0.77362 D65 -1.77988 0.00017 0.00000 0.01862 0.01863 -1.76125 D66 1.33686 0.00033 0.00000 0.03060 0.03060 1.36747 D67 0.29621 0.00016 0.00000 0.02159 0.02160 0.31781 D68 -2.87023 0.00032 0.00000 0.03357 0.03357 -2.83666 D69 -0.01258 -0.00002 0.00000 -0.00054 -0.00054 -0.01312 D70 -3.13605 -0.00006 0.00000 -0.00325 -0.00325 -3.13930 D71 3.09954 0.00007 0.00000 0.00387 0.00388 3.10342 D72 -0.02393 0.00003 0.00000 0.00116 0.00117 -0.02276 D73 2.86340 0.00000 0.00000 0.00119 0.00120 2.86460 D74 -0.28177 0.00004 0.00000 0.00305 0.00305 -0.27873 D75 -0.29723 0.00005 0.00000 0.00407 0.00407 -0.29316 D76 2.84078 0.00009 0.00000 0.00592 0.00592 2.84670 D77 3.12547 0.00005 0.00000 0.00256 0.00256 3.12803 D78 -0.03851 0.00012 0.00000 0.00586 0.00587 -0.03264 D79 -0.01258 0.00002 0.00000 0.00073 0.00073 -0.01185 D80 3.10664 0.00009 0.00000 0.00403 0.00403 3.11067 D81 -3.12851 -0.00006 0.00000 -0.00285 -0.00285 -3.13136 D82 0.00633 -0.00009 0.00000 -0.00408 -0.00408 0.00224 D83 0.00959 -0.00003 0.00000 -0.00105 -0.00105 0.00854 D84 -3.13876 -0.00005 0.00000 -0.00228 -0.00228 -3.14104 D85 0.00632 0.00001 0.00000 0.00044 0.00044 0.00676 D86 3.13751 0.00003 0.00000 0.00141 0.00140 3.13892 D87 -3.11312 -0.00007 0.00000 -0.00287 -0.00287 -3.11599 D88 0.01807 -0.00004 0.00000 -0.00191 -0.00191 0.01617 D89 3.14154 -0.00003 0.00000 -0.00117 -0.00117 3.14037 D90 0.00307 -0.00003 0.00000 -0.00131 -0.00131 0.00176 D91 0.01026 -0.00004 0.00000 -0.00208 -0.00209 0.00818 D92 -3.12821 -0.00005 0.00000 -0.00223 -0.00223 -3.13044 D93 3.13871 0.00002 0.00000 0.00085 0.00085 3.13956 D94 -0.00064 0.00005 0.00000 0.00241 0.00241 0.00177 D95 -0.00602 0.00002 0.00000 0.00100 0.00100 -0.00502 D96 3.13783 0.00006 0.00000 0.00255 0.00255 3.14038 D97 -0.00040 0.00001 0.00000 0.00019 0.00019 -0.00020 D98 -3.13516 0.00003 0.00000 0.00141 0.00141 -3.13376 D99 3.13893 -0.00003 0.00000 -0.00137 -0.00136 3.13757 D100 0.00416 -0.00000 0.00000 -0.00015 -0.00015 0.00401 D101 -3.12235 -0.00004 0.00000 -0.00249 -0.00249 -3.12484 D102 0.01142 0.00011 0.00000 0.00426 0.00427 0.01569 D103 -0.00162 -0.00000 0.00000 0.00023 0.00023 -0.00139 D104 3.13215 0.00015 0.00000 0.00698 0.00699 3.13914 D105 -0.01664 0.00009 0.00000 0.00418 0.00418 -0.01247 D106 3.12095 0.00005 0.00000 0.00245 0.00245 3.12340 D107 -3.13681 0.00004 0.00000 0.00134 0.00134 -3.13548 D108 0.00078 -0.00000 0.00000 -0.00039 -0.00039 0.00039 D109 -3.14034 -0.00002 0.00000 -0.00090 -0.00090 -3.14124 D110 0.00138 0.00000 0.00000 0.00001 0.00001 0.00139 D111 0.00917 -0.00018 0.00000 -0.00776 -0.00775 0.00142 D112 -3.13230 -0.00015 0.00000 -0.00684 -0.00684 -3.13914 D113 3.14153 0.00002 0.00000 0.00081 0.00081 -3.14084 D114 -0.00173 0.00004 0.00000 0.00160 0.00161 -0.00012 D115 -0.00019 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D116 3.13974 0.00001 0.00000 0.00069 0.00069 3.14043 D117 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D118 -3.14108 -0.00002 0.00000 -0.00057 -0.00057 3.14153 D119 -3.14057 -0.00002 0.00000 -0.00086 -0.00086 -3.14143 D120 0.00221 -0.00003 0.00000 -0.00138 -0.00138 0.00083 D121 3.13804 -0.00003 0.00000 -0.00140 -0.00140 3.13664 D122 0.00038 0.00000 0.00000 0.00031 0.00030 0.00068 D123 -0.00471 -0.00002 0.00000 -0.00089 -0.00089 -0.00560 D124 3.14081 0.00002 0.00000 0.00081 0.00081 -3.14156 Item Value Threshold Converged? Maximum Force 0.004331 0.000002 NO RMS Force 0.000656 0.000001 NO Maximum Displacement 0.199855 0.000006 NO RMS Displacement 0.050045 0.000004 NO Predicted change in Energy=-3.508144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984559 7.929688 6.674750 2 9 0 -1.979439 10.857697 2.817854 3 9 0 2.375266 9.359744 -0.036993 4 8 0 1.049324 8.393074 4.471444 5 7 0 1.103030 11.163696 5.109660 6 7 0 2.093635 10.888870 5.983660 7 7 0 2.723013 12.537107 4.575917 8 7 0 -0.495802 7.382072 6.477148 9 7 0 3.803360 4.297028 11.966410 10 6 0 3.040194 11.737270 5.625636 11 6 0 1.497402 12.144644 4.277961 12 6 0 -0.125686 10.406266 5.125161 13 6 0 -0.075259 9.175778 4.179453 14 6 0 -1.375694 8.328511 4.364270 15 6 0 -1.386238 7.112467 3.431337 16 6 0 -1.490038 7.870477 5.790681 17 6 0 -2.193750 7.248543 8.033464 18 6 0 -0.869172 7.029088 7.755251 19 6 0 3.008221 4.761376 11.257061 20 6 0 0.127367 6.455766 8.669221 21 6 0 -0.106702 6.388690 10.050331 22 6 0 0.832103 5.831917 10.901851 23 6 0 2.035980 5.335434 10.381603 24 6 0 2.285688 5.406025 9.004731 25 6 0 1.337318 5.961785 8.161656 26 6 0 0.059728 9.646686 2.735779 27 6 0 1.170755 9.280460 1.975102 28 6 0 1.296485 9.728833 0.669269 29 6 0 0.348780 10.544210 0.070582 30 6 0 -0.763058 10.918265 0.817072 31 6 0 -0.886705 10.467921 2.120921 32 1 0 3.988751 11.783434 6.144113 33 1 0 0.866331 12.536915 3.492509 34 1 0 0.877143 7.974314 5.334771 35 1 0 -2.235177 8.964752 4.135602 36 1 0 -2.739987 7.030347 8.940054 37 1 0 -1.023456 6.790752 10.469251 38 1 0 0.644381 5.786116 11.969246 39 1 0 3.217919 5.022618 8.603508 40 1 0 1.524441 6.011261 7.094798 41 1 0 1.931258 8.646105 2.412905 42 1 0 0.481976 10.876016 -0.953021 43 1 0 -1.536579 11.554520 0.401370 44 1 0 -0.954022 11.062263 4.852552 45 1 0 -0.270432 10.073271 6.154458 46 1 0 -0.502477 6.495148 3.608207 47 1 0 -2.278458 6.506088 3.605884 48 1 0 -1.386518 7.429700 2.385514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945619 0.000000 3 F 8.707484 5.418253 0.000000 4 O 4.619686 4.240534 4.797767 0.000000 5 N 5.442122 3.853262 5.600077 2.843685 0.000000 6 N 5.917974 5.158802 6.218183 3.099416 1.349334 7 N 7.629534 5.293794 5.612085 4.470476 2.189860 8 N 2.555942 5.260379 7.388386 2.726241 4.327466 9 N 9.342041 12.656193 13.105427 8.974232 10.072633 10 C 7.203886 5.818420 6.177388 4.059479 2.085144 11 C 6.602910 3.984541 5.210100 3.783184 1.345181 12 C 4.087520 2.993970 5.830763 2.420937 1.443496 13 C 4.030294 2.882482 4.880300 1.400918 2.491077 14 C 2.843558 3.025342 5.874032 2.428244 3.839004 15 C 3.707049 3.841223 5.588244 2.941724 5.042388 16 C 1.737434 4.242723 7.149844 2.908927 4.246537 17 C 1.713312 6.346220 9.511327 4.951310 5.894557 18 C 2.540359 6.345772 8.756563 4.040356 5.289963 19 C 8.182248 11.543920 12.210702 7.941732 9.077994 20 C 3.979251 7.619326 9.449036 4.714287 5.982223 21 C 4.695879 8.705624 10.804694 6.039697 6.976701 22 C 6.069261 9.925434 11.596776 6.925089 7.877229 23 C 6.758455 10.189665 11.173956 6.727008 7.914063 24 C 6.290722 9.283828 9.868772 5.567921 7.051313 25 C 4.976158 7.970386 8.935396 4.428519 6.035681 26 C 5.266048 2.373076 3.623853 2.358680 3.004182 27 C 6.417002 3.622380 2.346413 2.652154 3.657406 28 C 7.591446 4.077061 1.341194 4.037557 4.670474 29 C 7.846140 3.614746 2.349718 4.948306 5.132735 30 C 6.941113 2.342303 3.606589 4.797473 4.687092 31 C 5.619695 1.353407 4.065108 3.684854 3.657282 32 H 7.984985 6.894946 6.832545 4.788799 3.127548 33 H 6.795775 3.372439 4.982839 4.261832 2.134698 34 H 4.087821 4.775859 5.746271 0.974854 3.205285 35 H 2.842570 2.320583 6.230791 3.350754 4.114337 36 H 2.449536 7.260053 10.591471 6.015346 6.820943 37 H 4.420558 8.717673 11.337203 6.545040 7.236698 38 H 6.767259 10.786721 12.645812 7.948412 8.728267 39 H 7.116312 9.722884 9.704586 5.756452 7.375132 40 H 4.918117 7.352372 7.924562 3.575019 5.537684 41 H 6.545367 4.510950 2.590062 2.253755 3.781099 42 H 8.881475 4.503154 2.592824 5.992637 6.101194 43 H 7.388596 2.553641 4.506855 5.766033 5.411865 44 H 4.154096 2.287646 6.155516 3.359049 2.075538 45 H 3.497447 3.830007 6.770738 2.719807 2.041329 46 H 4.197895 4.673105 5.456628 2.599114 5.160170 47 H 3.455887 4.432483 6.562853 3.922250 5.948875 48 H 4.604484 3.505657 4.872845 3.348510 5.249909 6 7 8 9 10 6 N 0.000000 7 N 2.257109 0.000000 8 N 4.387066 6.367875 0.000000 9 N 9.064703 11.121396 7.624453 0.000000 10 C 1.320583 1.357296 5.674160 9.805359 0.000000 11 C 2.200425 1.320957 5.611718 11.225631 2.088633 12 C 2.428026 3.599616 3.333258 9.978120 3.470568 13 C 3.300598 4.391588 2.945105 9.974096 4.284710 14 C 4.605878 5.878476 2.476734 10.043306 5.719332 15 C 5.734552 6.900921 3.184734 10.378155 6.767352 16 C 4.689419 6.403349 1.303181 8.884212 5.958384 17 C 5.986263 8.006129 2.307158 7.755310 7.303457 18 C 5.178289 7.304124 1.377516 6.857884 6.479613 19 C 8.135810 10.255779 6.480261 1.162343 8.965326 20 C 5.543542 7.776582 2.459993 5.389298 6.755906 21 C 6.452202 8.705144 3.729054 4.830631 7.621561 22 C 7.166090 9.410237 4.872813 3.509635 8.221151 23 C 7.084199 9.275888 5.083641 2.591049 8.038107 24 C 6.263013 8.405830 4.246188 3.507813 7.216109 25 C 5.439839 7.616596 2.866201 4.830003 6.533561 26 C 4.028465 4.339784 4.408507 11.306554 4.648117 27 C 4.416699 4.447414 5.162336 11.471332 4.780912 28 C 5.497626 5.018295 6.515446 12.783361 5.624937 29 C 6.174772 5.468698 7.194201 13.873433 6.286949 30 C 5.903828 5.376081 6.679263 13.747752 6.185287 31 C 4.896976 4.831004 5.352755 12.530375 5.414315 32 H 2.101775 2.151594 6.292386 9.485768 1.081993 33 H 3.229267 2.149660 6.110310 12.179035 3.148864 34 H 3.224212 4.980178 1.881690 8.127965 4.350084 35 H 5.084896 6.126928 3.318605 10.934950 6.143013 36 H 6.855097 8.900251 3.350519 7.710075 8.157879 37 H 6.828715 9.043673 4.070007 5.635450 8.027572 38 H 7.997854 10.225356 5.831829 3.492354 9.022059 39 H 6.522311 8.540139 4.886732 3.489747 7.347508 40 H 5.034847 7.097042 2.518332 5.644880 6.102715 41 H 4.219793 4.521658 4.899640 10.662490 4.594200 42 H 7.121457 6.192788 8.268682 14.873681 7.110904 43 H 6.692048 6.044538 7.443630 14.660706 6.947892 44 H 3.255409 3.971433 4.048838 10.909082 4.123962 45 H 2.506628 4.186047 2.719830 9.150932 3.742832 46 H 5.629154 6.917046 3.002916 9.655648 6.640812 47 H 6.631575 7.894863 3.491328 10.571984 7.728695 48 H 6.084733 6.911708 4.187734 11.337638 6.974907 11 12 13 14 15 11 C 0.000000 12 C 2.524702 0.000000 13 C 3.361120 1.552741 0.000000 14 C 4.777552 2.541367 1.563058 0.000000 15 C 5.861310 3.912434 2.556481 1.532722 0.000000 16 C 5.429698 2.955436 2.510272 1.502504 2.480294 17 C 7.190286 4.765116 4.801628 3.911333 4.674416 18 C 6.622774 4.344592 4.245575 3.666581 4.355519 19 C 10.271468 8.904288 8.893105 8.913682 9.277976 20 C 7.315975 5.313271 5.253336 4.929398 5.491601 21 C 8.308093 6.355988 6.498927 6.140402 6.780276 22 C 9.174370 7.430490 7.562761 7.338073 7.897432 23 C 9.160232 7.616844 7.594224 7.536997 7.948309 24 C 8.268780 6.772606 6.562653 6.593975 6.888955 25 C 7.303182 5.578001 5.308773 5.232778 5.578328 26 C 3.268796 2.514057 1.524523 2.539686 2.999480 27 C 3.689636 3.587627 2.534300 3.619218 3.655000 28 C 4.347317 4.726146 3.809061 4.770165 4.655253 29 C 4.645725 5.078673 4.351464 5.130195 5.107037 30 C 4.311779 4.384976 3.849017 4.434497 4.659059 31 C 3.626043 3.099743 2.562349 3.138280 3.636728 32 H 3.133659 4.456842 5.213055 6.624320 7.620209 33 H 1.081232 2.861698 3.557489 4.847403 5.873878 34 H 4.346633 2.638938 1.919726 2.478428 3.080379 35 H 4.905520 2.739917 2.170645 1.093527 2.155840 36 H 8.114592 5.725802 5.862334 4.948163 5.673213 37 H 8.564517 6.514387 6.793304 6.305518 7.054597 38 H 10.015707 8.293389 8.525759 8.269228 8.875726 39 H 8.508455 7.229264 6.904059 7.071164 7.233055 40 H 6.749348 5.091018 4.590474 4.608277 4.806834 41 H 3.988288 3.832168 2.725318 3.852872 3.794078 42 H 5.477561 6.126517 5.435403 6.181772 6.072653 43 H 4.957948 5.061947 4.697636 5.112495 5.379139 44 H 2.740654 1.091233 2.187261 2.808848 4.219899 45 H 3.307123 1.091462 2.178125 2.733234 4.174538 46 H 6.030331 4.211884 2.773917 2.166878 1.092428 47 H 6.819246 4.706806 3.508605 2.170566 1.092804 48 H 5.842007 4.237370 2.826023 2.173351 1.092878 16 17 18 19 20 16 C 0.000000 17 C 2.431479 0.000000 18 C 2.225521 1.371156 0.000000 19 C 7.731891 6.605913 5.695557 0.000000 20 C 3.592130 2.533825 1.468717 4.226960 0.000000 21 C 4.717407 3.027023 2.501772 3.715790 1.402410 22 C 5.972614 4.403437 3.772088 2.451066 2.422907 23 C 6.319478 5.202342 4.266860 1.428713 2.798249 24 C 5.537123 4.940000 3.761472 2.451656 2.423401 25 C 4.154343 3.760402 2.484532 3.716776 1.402006 26 C 3.858642 6.236563 5.736704 10.255344 6.737379 27 C 4.860711 7.221657 6.529939 10.485855 7.340217 28 C 6.119399 8.518505 7.886053 11.819771 8.722329 29 C 6.576446 8.985175 8.537777 12.870552 9.523707 30 C 5.878291 8.221317 7.954577 12.693431 9.075406 31 C 4.536283 6.857909 6.600875 11.454438 7.746351 32 H 6.741905 7.896721 6.985628 8.741451 7.047731 33 H 5.710492 7.612572 7.177681 11.195310 8.020274 34 H 2.412920 4.152117 3.130782 7.066681 3.739881 35 H 2.119423 4.259156 4.326040 9.791668 5.694763 36 H 3.490951 1.080689 2.214432 6.599898 2.936872 37 H 4.824160 2.740843 2.728810 4.581859 2.162572 38 H 6.861120 5.067945 4.646889 2.673021 3.406744 39 H 6.179576 5.879274 4.631391 2.674614 3.407308 40 H 3.774187 4.029504 2.683571 4.592194 2.151327 41 H 4.869931 7.110524 6.244823 9.719570 6.869723 42 H 7.641964 10.053605 9.615532 13.887290 10.594899 43 H 6.528324 8.787614 8.660516 13.588526 9.855119 44 H 3.369703 5.118553 4.969846 9.819281 6.079160 45 H 2.544027 3.899859 3.491143 8.062403 4.423643 46 H 2.762245 4.796969 4.197325 8.592784 5.100208 47 H 2.693789 4.490198 4.413260 9.462214 5.606060 48 H 3.435136 5.708221 5.409456 10.253683 6.536465 21 22 23 24 25 21 C 0.000000 22 C 1.384355 0.000000 23 C 2.410431 1.402311 0.000000 24 C 2.789703 2.427625 1.401111 0.000000 25 C 2.415478 2.789405 2.410105 1.385297 0.000000 26 C 8.009051 9.046201 8.997281 7.889097 6.682131 27 C 8.671999 9.575698 9.326366 8.103703 7.022450 28 C 10.056332 10.959349 10.685421 9.441668 8.386190 29 C 10.819945 11.821832 11.674551 10.486733 9.351006 30 C 10.305383 11.406939 11.422909 10.330411 9.106107 31 C 8.951205 10.077280 10.154967 9.114477 7.857609 32 H 7.818858 8.247488 7.959041 7.194088 6.707621 33 H 9.041709 9.992824 10.034392 9.124075 8.078063 34 H 5.071357 5.965256 5.811807 4.695605 3.500474 35 H 6.793417 8.062567 8.392094 7.537318 6.163574 36 H 2.928930 4.247907 5.268838 5.282046 4.286274 37 H 1.085166 2.132980 3.389068 3.874625 3.403738 38 H 2.146965 1.084744 2.158767 3.409796 3.874115 39 H 3.874604 3.410201 2.157882 1.084913 2.148006 40 H 3.396801 3.873648 3.394333 2.143280 1.084273 41 H 8.220674 9.010550 8.629696 7.353632 6.372321 42 H 11.897747 12.888115 12.711674 11.503520 10.390313 43 H 11.037790 12.190937 12.290047 11.244178 9.987994 44 H 7.041104 8.193948 8.503357 7.728476 6.497330 45 H 5.364771 6.460836 6.755396 6.036636 4.849538 46 H 6.455148 7.444342 7.325817 6.171104 4.939962 47 H 6.801559 7.959977 8.117584 7.154656 5.841674 48 H 7.840348 8.944450 8.946333 7.835457 6.552700 26 27 28 29 30 26 C 0.000000 27 C 1.395397 0.000000 28 C 2.409726 1.386378 0.000000 29 C 2.827080 2.428972 1.386150 0.000000 30 C 2.444449 2.786229 2.382920 1.390449 0.000000 31 C 1.395784 2.380014 2.723942 2.395023 1.384962 32 H 5.623135 5.620199 6.437670 7.188383 7.190659 33 H 3.094620 3.605510 4.005127 3.993534 3.526032 34 H 3.196834 3.616573 5.002108 5.881770 5.636196 35 H 2.773289 4.045715 5.007187 5.069114 4.122620 36 H 7.292232 8.298643 9.590662 10.027724 9.219923 37 H 8.314820 9.119418 10.490666 11.140189 10.500892 38 H 10.025105 10.600492 11.985814 12.818154 12.356813 39 H 8.110883 8.139771 9.422978 10.560813 10.546821 40 H 5.861974 6.084739 7.426959 8.442122 8.289824 41 H 2.146633 1.082794 2.148372 3.404925 3.868944 42 H 3.911111 3.405013 2.147389 1.084250 2.164514 43 H 3.411378 3.870096 3.381000 2.164424 1.084419 44 H 2.740853 3.996151 4.933829 4.983263 4.042561 45 H 3.460974 4.491390 5.714994 6.133413 5.426268 46 H 3.318041 3.636578 4.725498 5.443743 5.236631 47 H 4.010929 4.717379 5.638263 5.975548 5.435183 48 H 2.670082 3.183299 3.928105 4.250923 3.875409 31 32 33 34 35 31 C 0.000000 32 H 6.456525 0.000000 33 H 3.038935 4.165122 0.000000 34 H 4.433742 4.984629 4.920506 0.000000 35 H 2.852514 7.121543 4.774230 3.479298 0.000000 36 H 7.858253 8.699715 8.544212 5.193532 5.203797 37 H 9.123315 8.291919 9.233884 5.601427 6.805119 38 H 11.011495 9.004711 10.838710 6.989897 8.930933 39 H 9.408677 7.235430 9.387063 4.987623 8.077058 40 H 7.100345 6.347804 7.482898 2.714824 5.622693 41 H 3.368261 5.291316 4.175885 3.178012 4.519779 42 H 3.389535 7.968073 4.761202 6.936307 6.077001 43 H 2.135390 7.972501 4.036610 6.556095 4.597764 44 H 2.796351 5.159383 2.708875 3.622310 2.560260 45 H 4.099386 4.589706 3.801019 2.528722 3.027345 46 H 4.259410 7.387011 6.195964 2.659382 3.062570 47 H 4.454011 8.577348 6.802458 3.886201 2.515453 48 H 3.090405 7.872457 5.690730 3.757510 2.477784 36 37 38 39 40 36 H 0.000000 37 H 2.311348 0.000000 38 H 4.709360 2.457836 0.000000 39 H 6.296101 4.959492 4.305139 0.000000 40 H 4.756979 4.299571 4.958371 2.474165 0.000000 41 H 8.187483 8.779372 10.057795 7.287573 5.387766 42 H 11.092481 12.223911 13.889508 11.535810 9.461499 43 H 9.737836 11.149844 13.109036 11.512866 9.214095 44 H 6.012794 7.056766 9.002220 8.243306 6.056655 45 H 4.808080 5.473519 7.282056 6.608747 4.539354 46 H 5.807020 6.887142 8.469061 6.400214 4.061879 47 H 5.379704 6.982970 8.888598 7.575427 5.184536 48 H 6.704726 8.117073 9.933471 8.102984 5.715156 41 42 43 44 45 41 H 0.000000 42 H 4.289799 0.000000 43 H 4.952883 2.523749 0.000000 44 H 4.484923 5.983432 4.516050 0.000000 45 H 4.569842 7.192133 6.074146 1.772107 0.000000 46 H 3.460987 6.400465 6.078686 4.755085 4.397750 47 H 4.870788 6.892016 6.025443 4.905817 4.822053 48 H 3.533840 5.149192 4.579682 4.412351 4.736988 46 47 48 46 H 0.000000 47 H 1.776016 0.000000 48 H 1.774794 1.771418 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308423 0.0730836 0.0659308 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.3009170660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-80496.chk" B after Tr= 0.039452 -0.015028 0.019622 Rot= 0.999999 0.000599 0.000430 -0.000749 Ang= 0.12 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2026 953. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2203 1150. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74931987 A.U. after 10 cycles NFock= 10 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 0.000904955 -0.000438362 -0.000476773 2 9 0.000016183 -0.000555836 -0.000185137 3 9 0.000767771 -0.000279117 -0.000417071 4 8 0.002504714 0.002317937 -0.003138392 5 7 0.002535690 0.000666464 0.000999240 6 7 -0.000405615 -0.001223306 0.001140308 7 7 0.000668558 0.001313388 -0.000597825 8 7 -0.000990443 -0.001015450 0.001168194 9 7 -0.000118982 -0.000176286 0.000167236 10 6 -0.002323777 -0.000129136 -0.001461027 11 6 -0.000021977 -0.000429746 0.000477249 12 6 -0.000322680 -0.000138903 -0.000412058 13 6 -0.000220607 0.000166338 0.000091322 14 6 0.000531995 -0.000003554 -0.000516806 15 6 -0.000239689 -0.000006527 -0.000095997 16 6 -0.002457035 0.001118241 0.000112799 17 6 0.000452137 0.000035009 -0.000188676 18 6 0.000168966 -0.000279192 0.000839321 19 6 0.000404066 0.000281131 -0.000249865 20 6 0.000188467 -0.000101106 -0.000013014 21 6 -0.000115865 0.000091326 -0.000275616 22 6 0.000396751 -0.000207429 0.000064403 23 6 -0.000526210 0.000026189 0.000084715 24 6 0.000324248 -0.000197905 0.000231245 25 6 -0.000442010 0.000268195 0.000094006 26 6 -0.000003885 -0.000416181 0.000298214 27 6 -0.000096892 -0.000182195 0.000106907 28 6 -0.001155699 0.000421909 0.000804398 29 6 0.000444621 -0.000146200 -0.000295865 30 6 -0.000082026 -0.000018130 0.000107971 31 6 -0.000497956 0.000041044 0.000240428 32 1 -0.000210346 -0.000060942 -0.000087545 33 1 0.000293408 0.000246228 0.000051537 34 1 -0.000586347 -0.001317284 0.001716132 35 1 -0.000128919 0.000143738 -0.000146315 36 1 -0.000007453 0.000053931 -0.000106278 37 1 0.000022491 -0.000049127 -0.000018482 38 1 0.000002256 0.000002158 -0.000079117 39 1 -0.000094953 0.000028131 0.000033504 40 1 0.000087394 -0.000143330 0.000056273 41 1 0.000074015 -0.000063794 0.000036439 42 1 -0.000114718 0.000038083 0.000045572 43 1 0.000032503 0.000005350 -0.000048234 44 1 0.000357516 0.000290143 -0.000001293 45 1 0.000171878 0.000070257 -0.000202330 46 1 -0.000062286 0.000001804 -0.000006399 47 1 -0.000089968 -0.000087830 -0.000014651 48 1 -0.000034244 0.000039874 0.000067357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138392 RMS 0.000688518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002720091 RMS 0.000561789 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-3.51D-04 R= 5.28D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2558D-01 Trust test= 5.28D-01 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00256 0.00333 0.00502 0.00747 Eigenvalues --- 0.01090 0.01177 0.01286 0.01373 0.01489 Eigenvalues --- 0.01694 0.01709 0.01721 0.01726 0.01802 Eigenvalues --- 0.02008 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02169 0.02183 0.02183 0.02187 0.02211 Eigenvalues --- 0.02213 0.02219 0.02227 0.02239 0.02242 Eigenvalues --- 0.02254 0.02265 0.02268 0.02279 0.02358 Eigenvalues --- 0.02472 0.02523 0.02557 0.04215 0.04400 Eigenvalues --- 0.04661 0.05167 0.05393 0.05585 0.05626 Eigenvalues --- 0.05836 0.06571 0.07231 0.09544 0.12727 Eigenvalues --- 0.15394 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16389 Eigenvalues --- 0.17268 0.17548 0.18684 0.21985 0.22102 Eigenvalues --- 0.22369 0.22858 0.23428 0.23526 0.23664 Eigenvalues --- 0.23818 0.24429 0.24526 0.24718 0.24990 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26077 0.27386 0.29168 0.29378 Eigenvalues --- 0.30639 0.31289 0.33242 0.34011 0.34400 Eigenvalues --- 0.34487 0.34512 0.34553 0.34573 0.34933 Eigenvalues --- 0.35333 0.35419 0.35431 0.35454 0.35483 Eigenvalues --- 0.35505 0.35656 0.35817 0.35853 0.35934 Eigenvalues --- 0.36133 0.38904 0.41015 0.41708 0.42454 Eigenvalues --- 0.42962 0.43173 0.44966 0.45503 0.45787 Eigenvalues --- 0.46740 0.46759 0.47003 0.47075 0.47615 Eigenvalues --- 0.47801 0.48129 0.48236 0.49085 0.51931 Eigenvalues --- 0.52480 0.53942 0.54469 0.56803 0.59229 Eigenvalues --- 0.62122 0.64092 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.63840881D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95000 0.05000 Iteration 1 RMS(Cart)= 0.05904753 RMS(Int)= 0.00061881 Iteration 2 RMS(Cart)= 0.00109357 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00093 0.00008 -0.00276 -0.00268 3.28060 R2 3.23769 0.00016 0.00012 -0.00122 -0.00110 3.23659 R3 2.55757 -0.00027 0.00015 -0.00202 -0.00188 2.55569 R4 2.53449 0.00091 -0.00027 0.00421 0.00394 2.53843 R5 2.64735 0.00068 -0.00025 0.00388 0.00363 2.65098 R6 1.84221 0.00219 -0.00013 0.00420 0.00408 1.84629 R7 2.54987 -0.00112 -0.00013 0.00022 0.00008 2.54995 R8 2.54202 0.00023 0.00025 -0.00260 -0.00235 2.53967 R9 2.72781 0.00065 -0.00028 0.00433 0.00405 2.73186 R10 2.49554 0.00000 -0.00003 0.00030 0.00027 2.49581 R11 2.56492 0.00000 -0.00004 0.00043 0.00039 2.56531 R12 2.49625 -0.00076 -0.00035 0.00329 0.00293 2.49918 R13 2.46266 0.00118 -0.00006 0.00196 0.00190 2.46455 R14 2.60313 0.00031 -0.00005 0.00099 0.00094 2.60406 R15 2.19651 0.00009 -0.00006 0.00071 0.00066 2.19717 R16 2.04467 -0.00023 -0.00006 0.00028 0.00022 2.04489 R17 2.04323 -0.00012 0.00002 -0.00044 -0.00042 2.04281 R18 2.93426 0.00039 0.00002 0.00076 0.00077 2.93503 R19 2.06213 -0.00010 0.00009 -0.00122 -0.00113 2.06100 R20 2.06256 -0.00024 0.00005 -0.00098 -0.00094 2.06163 R21 2.95375 0.00193 0.00016 0.00301 0.00317 2.95692 R22 2.88093 -0.00107 -0.00011 -0.00112 -0.00123 2.87970 R23 2.89643 0.00007 0.00000 0.00017 0.00017 2.89659 R24 2.83932 0.00173 0.00003 0.00325 0.00327 2.84260 R25 2.06647 0.00022 0.00007 -0.00045 -0.00037 2.06610 R26 2.06439 -0.00005 -0.00003 0.00024 0.00021 2.06460 R27 2.06510 0.00012 0.00005 -0.00032 -0.00027 2.06483 R28 2.06524 -0.00005 -0.00001 -0.00003 -0.00004 2.06520 R29 2.59111 -0.00052 -0.00002 -0.00048 -0.00050 2.59061 R30 2.04221 -0.00010 -0.00003 0.00022 0.00019 2.04239 R31 2.77547 0.00022 0.00002 0.00015 0.00017 2.77564 R32 2.69988 0.00010 0.00011 -0.00111 -0.00100 2.69888 R33 2.65017 -0.00012 -0.00012 0.00115 0.00104 2.65121 R34 2.64941 -0.00017 -0.00014 0.00134 0.00120 2.65061 R35 2.61605 0.00024 0.00002 0.00016 0.00017 2.61622 R36 2.05067 -0.00004 0.00003 -0.00047 -0.00044 2.05023 R37 2.64998 -0.00033 -0.00011 0.00084 0.00073 2.65071 R38 2.04987 -0.00008 0.00001 -0.00021 -0.00020 2.04967 R39 2.64772 -0.00018 -0.00010 0.00083 0.00073 2.64845 R40 2.61783 0.00028 0.00003 0.00006 0.00009 2.61792 R41 2.05019 -0.00010 -0.00001 -0.00011 -0.00012 2.05007 R42 2.04898 -0.00005 0.00000 -0.00010 -0.00010 2.04888 R43 2.63692 -0.00037 -0.00007 0.00025 0.00018 2.63710 R44 2.63765 -0.00008 -0.00001 0.00001 0.00000 2.63765 R45 2.61987 -0.00024 0.00001 -0.00048 -0.00047 2.61940 R46 2.04618 0.00010 0.00001 0.00010 0.00011 2.04629 R47 2.61944 -0.00010 0.00001 -0.00025 -0.00025 2.61920 R48 2.62757 0.00021 0.00001 0.00016 0.00017 2.62774 R49 2.04894 -0.00005 -0.00001 0.00004 0.00003 2.04897 R50 2.61720 0.00005 -0.00003 0.00043 0.00040 2.61760 R51 2.04926 -0.00000 0.00001 -0.00012 -0.00011 2.04915 A1 1.56374 0.00069 -0.00003 0.00208 0.00205 1.56578 A2 1.85751 0.00001 0.00042 -0.00487 -0.00444 1.85306 A3 1.91110 0.00093 0.00014 0.00082 0.00096 1.91206 A4 2.10724 -0.00035 -0.00035 0.00316 0.00281 2.11005 A5 2.26378 -0.00058 0.00021 -0.00380 -0.00360 2.26018 A6 1.79236 -0.00170 -0.00041 -0.00005 -0.00046 1.79190 A7 1.78870 -0.00148 -0.00027 -0.00101 -0.00127 1.78743 A8 1.95842 0.00099 0.00017 0.00103 0.00120 1.95962 A9 2.00508 0.00191 0.00047 0.00013 0.00060 2.00568 A10 2.12454 -0.00101 -0.00023 -0.00036 -0.00059 2.12395 A11 2.15355 -0.00090 -0.00024 0.00021 -0.00003 2.15352 A12 1.92753 0.00033 0.00007 0.00011 0.00018 1.92770 A13 2.14432 0.00020 0.00008 0.00013 0.00020 2.14452 A14 2.21130 -0.00053 -0.00015 -0.00029 -0.00044 2.21086 A15 1.96236 0.00095 0.00017 0.00087 0.00104 1.96340 A16 1.90500 -0.00054 0.00018 -0.00333 -0.00315 1.90185 A17 1.85782 -0.00040 -0.00033 0.00091 0.00058 1.85840 A18 1.92718 0.00016 -0.00012 0.00407 0.00395 1.93113 A19 1.91442 -0.00040 -0.00005 -0.00157 -0.00162 1.91280 A20 1.89476 0.00019 0.00015 -0.00117 -0.00103 1.89374 A21 1.91971 -0.00076 0.00014 -0.00183 -0.00169 1.91802 A22 1.91811 0.00202 0.00037 0.00827 0.00864 1.92675 A23 1.87431 -0.00079 -0.00035 -0.00216 -0.00250 1.87181 A24 1.90766 -0.00013 0.00020 -0.00082 -0.00062 1.90703 A25 1.91224 0.00122 -0.00005 0.00174 0.00168 1.91393 A26 1.93165 -0.00157 -0.00032 -0.00522 -0.00554 1.92611 A27 1.94316 -0.00059 -0.00005 0.00240 0.00230 1.94546 A28 1.91858 0.00272 0.00052 0.01026 0.01077 1.92934 A29 1.89000 -0.00087 -0.00025 -0.00466 -0.00489 1.88510 A30 1.91290 -0.00102 -0.00005 0.00128 0.00117 1.91407 A31 1.90596 0.00051 -0.00003 -0.00420 -0.00423 1.90173 A32 1.89238 -0.00076 -0.00015 -0.00546 -0.00560 1.88678 A33 1.92221 0.00004 -0.00017 0.00224 0.00207 1.92427 A34 1.92691 0.00006 0.00019 -0.00196 -0.00177 1.92514 A35 1.93069 -0.00010 -0.00005 0.00010 0.00005 1.93074 A36 1.89766 -0.00004 0.00006 -0.00075 -0.00069 1.89698 A37 1.89565 0.00004 -0.00011 0.00141 0.00130 1.89695 A38 1.88989 -0.00000 0.00008 -0.00107 -0.00099 1.88890 A39 1.98340 -0.00114 -0.00008 -0.00192 -0.00203 1.98138 A40 2.13902 -0.00065 -0.00020 0.00043 0.00019 2.13922 A41 2.16069 0.00178 0.00027 0.00134 0.00158 2.16227 A42 1.92688 0.00019 0.00005 -0.00036 -0.00031 1.92657 A43 2.10859 -0.00017 0.00008 -0.00137 -0.00129 2.10731 A44 2.24744 -0.00003 -0.00014 0.00170 0.00157 2.24901 A45 1.99225 -0.00074 -0.00011 -0.00081 -0.00092 1.99133 A46 2.08691 0.00059 0.00004 0.00112 0.00117 2.08807 A47 2.20393 0.00015 0.00006 -0.00030 -0.00023 2.20369 A48 2.11562 -0.00017 0.00008 -0.00140 -0.00132 2.11430 A49 2.09187 0.00035 0.00002 0.00066 0.00068 2.09255 A50 2.07569 -0.00018 -0.00010 0.00074 0.00064 2.07633 A51 2.10809 0.00009 0.00006 -0.00044 -0.00038 2.10771 A52 2.09840 -0.00004 -0.00012 0.00132 0.00119 2.09959 A53 2.07655 -0.00005 0.00006 -0.00085 -0.00079 2.07576 A54 2.09023 0.00003 0.00011 -0.00124 -0.00113 2.08910 A55 2.10005 -0.00003 0.00013 -0.00157 -0.00144 2.09860 A56 2.09287 -0.00000 -0.00024 0.00282 0.00258 2.09545 A57 2.09339 0.00012 0.00009 -0.00066 -0.00057 2.09282 A58 2.09569 -0.00009 0.00015 -0.00197 -0.00182 2.09387 A59 2.09410 -0.00003 -0.00024 0.00263 0.00239 2.09649 A60 2.09008 -0.00000 0.00018 -0.00206 -0.00188 2.08820 A61 2.09296 0.00000 -0.00024 0.00275 0.00251 2.09547 A62 2.10014 -0.00000 0.00006 -0.00069 -0.00063 2.09951 A63 2.10813 0.00009 -0.00001 0.00039 0.00038 2.10850 A64 2.08182 0.00011 -0.00014 0.00210 0.00196 2.08379 A65 2.09321 -0.00019 0.00015 -0.00250 -0.00235 2.09086 A66 2.10094 -0.00026 -0.00015 0.00115 0.00098 2.10191 A67 2.13987 -0.00006 0.00005 -0.00062 -0.00059 2.13928 A68 2.04223 0.00032 0.00010 -0.00035 -0.00026 2.04197 A69 2.09531 -0.00017 -0.00001 -0.00053 -0.00054 2.09477 A70 2.08583 0.00009 -0.00011 0.00159 0.00148 2.08731 A71 2.10205 0.00008 0.00012 -0.00106 -0.00094 2.10110 A72 2.07138 -0.00020 0.00011 -0.00175 -0.00164 2.06974 A73 2.07643 -0.00001 -0.00002 0.00025 0.00022 2.07666 A74 2.13537 0.00021 -0.00008 0.00150 0.00142 2.13678 A75 2.06356 -0.00012 0.00008 -0.00112 -0.00105 2.06251 A76 2.09876 0.00018 -0.00016 0.00246 0.00230 2.10106 A77 2.12086 -0.00007 0.00008 -0.00134 -0.00125 2.11961 A78 2.08213 -0.00004 -0.00001 0.00014 0.00013 2.08226 A79 2.12047 -0.00004 0.00010 -0.00135 -0.00126 2.11922 A80 2.08058 0.00008 -0.00008 0.00121 0.00112 2.08171 A81 2.08297 -0.00009 0.00008 -0.00121 -0.00113 2.08184 A82 2.05243 0.00028 -0.00001 0.00087 0.00086 2.05328 A83 2.14777 -0.00019 -0.00007 0.00037 0.00029 2.14807 A84 3.14525 -0.00037 -0.00028 -0.01104 -0.01132 3.13393 A85 3.13748 0.00033 0.00036 0.00859 0.00895 3.14643 D1 -0.00342 0.00021 0.00014 0.00820 0.00833 0.00491 D2 3.12650 -0.00018 -0.00040 -0.00584 -0.00623 3.12026 D3 0.00914 -0.00014 -0.00009 -0.00571 -0.00580 0.00334 D4 -3.10971 -0.00006 0.00012 -0.00480 -0.00469 -3.11440 D5 1.22987 0.00031 -0.00242 0.04264 0.04022 1.27009 D6 -0.87117 -0.00033 -0.00300 0.03957 0.03657 -0.83460 D7 -2.97349 0.00088 -0.00261 0.04243 0.03982 -2.93367 D8 0.00432 -0.00003 0.00004 -0.00187 -0.00183 0.00249 D9 3.10078 0.00004 0.00001 0.00193 0.00195 3.10274 D10 -0.00463 -0.00005 -0.00013 0.00091 0.00078 -0.00385 D11 -3.13720 0.00010 -0.00031 0.00669 0.00637 -3.13083 D12 -3.09580 -0.00014 -0.00008 -0.00359 -0.00366 -3.09946 D13 0.05481 0.00001 -0.00026 0.00219 0.00193 0.05675 D14 -1.58868 0.00031 -0.00045 0.01362 0.01317 -1.57551 D15 2.54978 -0.00017 -0.00055 0.01021 0.00967 2.55945 D16 0.50792 0.00011 -0.00063 0.01279 0.01216 0.52008 D17 1.49760 0.00043 -0.00050 0.01847 0.01797 1.51557 D18 -0.64712 -0.00004 -0.00059 0.01506 0.01447 -0.63264 D19 -2.68898 0.00024 -0.00068 0.01764 0.01696 -2.67202 D20 -0.00277 0.00010 0.00006 0.00230 0.00236 -0.00041 D21 3.13212 0.00001 0.00001 0.00025 0.00026 3.13238 D22 0.00012 -0.00012 -0.00013 -0.00179 -0.00192 -0.00180 D23 -3.13464 -0.00003 -0.00008 0.00031 0.00023 -3.13442 D24 0.00270 0.00010 0.00015 0.00046 0.00062 0.00332 D25 3.13485 -0.00005 0.00034 -0.00559 -0.00524 3.12961 D26 -0.00336 -0.00021 -0.00015 -0.00828 -0.00842 -0.01178 D27 -3.13311 0.00020 0.00041 0.00597 0.00638 -3.12673 D28 0.01077 0.00009 0.00008 0.00378 0.00385 0.01462 D29 3.13808 0.00009 -0.00005 0.00495 0.00490 -3.14021 D30 0.93131 -0.00104 -0.00294 0.00361 0.00067 0.93198 D31 3.03866 0.00089 -0.00227 0.01215 0.00988 3.04854 D32 -1.12516 -0.00035 -0.00257 0.00629 0.00372 -1.12144 D33 3.06352 -0.00095 -0.00267 0.00286 0.00019 3.06371 D34 -1.11232 0.00098 -0.00200 0.01141 0.00941 -1.10291 D35 1.00705 -0.00027 -0.00230 0.00554 0.00324 1.01029 D36 -1.13222 -0.00088 -0.00260 0.00296 0.00036 -1.13186 D37 0.97513 0.00106 -0.00193 0.01150 0.00957 0.98470 D38 3.09450 -0.00019 -0.00223 0.00564 0.00341 3.09790 D39 -1.05142 0.00034 0.00097 0.03118 0.03214 -1.01928 D40 1.07170 0.00051 0.00123 0.04139 0.04264 1.11435 D41 3.13621 0.00064 0.00119 0.03790 0.03910 -3.10787 D42 3.12344 0.00010 0.00043 0.02879 0.02921 -3.13054 D43 -1.03662 0.00027 0.00069 0.03900 0.03971 -0.99691 D44 1.02789 0.00039 0.00066 0.03551 0.03617 1.06406 D45 1.01586 -0.00034 0.00056 0.03047 0.03101 1.04687 D46 3.13899 -0.00017 0.00082 0.04068 0.04151 -3.10269 D47 -1.07969 -0.00005 0.00079 0.03719 0.03797 -1.04172 D48 -0.00425 0.00030 -0.00117 -0.02989 -0.03105 -0.03531 D49 -3.12666 0.00009 -0.00103 -0.04105 -0.04208 3.11445 D50 2.08035 -0.00039 -0.00123 -0.03237 -0.03360 2.04675 D51 -1.04205 -0.00060 -0.00109 -0.04354 -0.04463 -1.08668 D52 -2.09798 -0.00075 -0.00122 -0.03558 -0.03680 -2.13478 D53 1.06280 -0.00097 -0.00107 -0.04675 -0.04783 1.01497 D54 0.99956 0.00115 -0.00006 0.01169 0.01163 1.01119 D55 3.09540 0.00117 0.00002 0.01095 0.01097 3.10637 D56 -1.09618 0.00114 0.00022 0.00842 0.00863 -1.08755 D57 -1.12686 -0.00119 -0.00065 -0.00371 -0.00435 -1.13121 D58 0.96897 -0.00117 -0.00057 -0.00445 -0.00501 0.96396 D59 3.06058 -0.00120 -0.00037 -0.00698 -0.00735 3.05323 D60 3.08565 0.00003 -0.00042 0.00468 0.00427 3.08991 D61 -1.10170 0.00005 -0.00034 0.00395 0.00360 -1.09810 D62 0.98990 0.00002 -0.00015 0.00141 0.00126 0.99117 D63 2.38084 -0.00002 -0.00118 0.00682 0.00563 2.38648 D64 -0.77362 -0.00047 -0.00178 -0.00869 -0.01048 -0.78410 D65 -1.76125 0.00035 -0.00093 0.01738 0.01646 -1.74479 D66 1.36747 -0.00010 -0.00153 0.00188 0.00035 1.36782 D67 0.31781 -0.00008 -0.00108 0.00980 0.00873 0.32653 D68 -2.83666 -0.00053 -0.00168 -0.00571 -0.00739 -2.84405 D69 -0.01312 0.00007 0.00003 0.00245 0.00247 -0.01065 D70 -3.13930 0.00007 0.00016 0.00117 0.00133 -3.13797 D71 3.10342 -0.00002 -0.00019 0.00139 0.00120 3.10462 D72 -0.02276 -0.00002 -0.00006 0.00012 0.00006 -0.02270 D73 2.86460 -0.00001 -0.00006 -0.00021 -0.00027 2.86433 D74 -0.27873 -0.00002 -0.00015 0.00072 0.00057 -0.27815 D75 -0.29316 -0.00002 -0.00020 0.00111 0.00091 -0.29225 D76 2.84670 -0.00003 -0.00030 0.00205 0.00175 2.84845 D77 3.12803 0.00003 -0.00013 0.00236 0.00223 3.13026 D78 -0.03264 0.00002 -0.00029 0.00408 0.00379 -0.02885 D79 -0.01185 0.00003 -0.00004 0.00143 0.00140 -0.01045 D80 3.11067 0.00003 -0.00020 0.00315 0.00295 3.11362 D81 -3.13136 -0.00002 0.00014 -0.00239 -0.00225 -3.13362 D82 0.00224 -0.00005 0.00020 -0.00382 -0.00362 -0.00138 D83 0.00854 -0.00003 0.00005 -0.00148 -0.00143 0.00710 D84 -3.14104 -0.00005 0.00011 -0.00291 -0.00280 3.13934 D85 0.00676 -0.00001 -0.00002 0.00003 0.00000 0.00676 D86 3.13892 -0.00002 -0.00007 0.00030 0.00022 3.13914 D87 -3.11599 -0.00000 0.00014 -0.00170 -0.00155 -3.11754 D88 0.01617 -0.00001 0.00010 -0.00143 -0.00133 0.01483 D89 3.14037 -0.00003 0.00006 -0.00172 -0.00166 3.13871 D90 0.00176 -0.00002 0.00007 -0.00146 -0.00139 0.00037 D91 0.00818 -0.00002 0.00010 -0.00196 -0.00186 0.00632 D92 -3.13044 -0.00001 0.00011 -0.00170 -0.00159 -3.13203 D93 3.13956 0.00004 -0.00004 0.00167 0.00162 3.14118 D94 0.00177 0.00003 -0.00012 0.00239 0.00227 0.00404 D95 -0.00502 0.00003 -0.00005 0.00141 0.00136 -0.00366 D96 3.14038 0.00002 -0.00013 0.00213 0.00200 -3.14080 D97 -0.00020 -0.00000 -0.00001 0.00007 0.00006 -0.00014 D98 -3.13376 0.00002 -0.00007 0.00149 0.00142 -3.13234 D99 3.13757 0.00000 0.00007 -0.00064 -0.00057 3.13699 D100 0.00401 0.00003 0.00001 0.00077 0.00078 0.00479 D101 -3.12484 -0.00003 0.00012 -0.00381 -0.00369 -3.12853 D102 0.01569 -0.00010 -0.00021 -0.00238 -0.00260 0.01310 D103 -0.00139 0.00017 -0.00001 0.00674 0.00673 0.00534 D104 3.13914 0.00010 -0.00035 0.00817 0.00783 -3.13622 D105 -0.01247 -0.00021 -0.00021 -0.00177 -0.00198 -0.01444 D106 3.12340 0.00007 -0.00012 0.00513 0.00500 3.12840 D107 -3.13548 -0.00041 -0.00007 -0.01260 -0.01266 3.13505 D108 0.00039 -0.00013 0.00002 -0.00570 -0.00568 -0.00529 D109 -3.14124 -0.00007 0.00005 -0.00305 -0.00301 3.13893 D110 0.00139 -0.00009 -0.00000 -0.00336 -0.00336 -0.00197 D111 0.00142 0.00000 0.00039 -0.00450 -0.00411 -0.00270 D112 -3.13914 -0.00002 0.00034 -0.00481 -0.00447 3.13958 D113 -3.14084 -0.00006 -0.00004 -0.00182 -0.00186 3.14049 D114 -0.00012 0.00002 -0.00008 0.00149 0.00141 0.00128 D115 -0.00029 -0.00004 0.00001 -0.00151 -0.00151 -0.00180 D116 3.14043 0.00004 -0.00003 0.00179 0.00176 -3.14100 D117 -0.00073 0.00008 0.00000 0.00267 0.00268 0.00195 D118 3.14153 0.00013 0.00003 0.00408 0.00411 -3.13754 D119 -3.14143 -0.00000 0.00004 -0.00067 -0.00063 3.14113 D120 0.00083 0.00005 0.00007 0.00073 0.00080 0.00163 D121 3.13664 0.00028 0.00007 0.00777 0.00784 -3.13870 D122 0.00068 0.00001 -0.00002 0.00099 0.00098 0.00166 D123 -0.00560 0.00023 0.00004 0.00639 0.00644 0.00084 D124 -3.14156 -0.00004 -0.00004 -0.00038 -0.00042 3.14120 Item Value Threshold Converged? Maximum Force 0.002720 0.000002 NO RMS Force 0.000562 0.000001 NO Maximum Displacement 0.262116 0.000006 NO RMS Displacement 0.058867 0.000004 NO Predicted change in Energy=-2.391675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970931 7.921136 6.648734 2 9 0 -2.029748 10.774114 2.845293 3 9 0 2.345167 9.498449 -0.085850 4 8 0 1.099819 8.381124 4.408825 5 7 0 1.156497 11.141140 5.099629 6 7 0 2.179391 10.848015 5.929439 7 7 0 2.744085 12.548593 4.555766 8 7 0 -0.482342 7.371826 6.483719 9 7 0 3.735340 4.308347 12.051167 10 6 0 3.105424 11.716652 5.565775 11 6 0 1.510981 12.152325 4.288448 12 6 0 -0.068795 10.374676 5.132151 13 6 0 -0.037934 9.163329 4.160571 14 6 0 -1.337109 8.313007 4.354183 15 6 0 -1.351607 7.091980 3.427689 16 6 0 -1.466486 7.864955 5.784301 17 6 0 -2.198172 7.246413 8.020240 18 6 0 -0.871049 7.023196 7.758976 19 6 0 2.959867 4.772935 11.319970 20 6 0 0.113070 6.451721 8.687588 21 6 0 -0.140235 6.390847 10.066148 22 6 0 0.787301 5.838388 10.932839 23 6 0 1.998282 5.340599 10.429564 24 6 0 2.267526 5.402955 9.055584 25 6 0 1.329799 5.954535 8.197911 26 6 0 0.060684 9.661008 2.723636 27 6 0 1.172583 9.346217 1.941344 28 6 0 1.260745 9.816332 0.640356 29 6 0 0.273369 10.600577 0.064945 30 6 0 -0.842498 10.918351 0.831406 31 6 0 -0.928483 10.447745 2.131346 32 1 0 4.071283 11.755020 6.052197 33 1 0 0.846928 12.566894 3.542961 34 1 0 0.932228 7.916915 5.252019 35 1 0 -2.195129 8.948213 4.118204 36 1 0 -2.757164 7.033798 8.920477 37 1 0 -1.062996 6.792591 10.471362 38 1 0 0.583695 5.797719 11.997417 39 1 0 3.204099 5.017013 8.667278 40 1 0 1.531871 5.996191 7.133502 41 1 0 1.963019 8.733991 2.357228 42 1 0 0.376278 10.950007 -0.956302 43 1 0 -1.647959 11.525144 0.432812 44 1 0 -0.905617 11.033899 4.898395 45 1 0 -0.184133 10.018864 6.156993 46 1 0 -0.473170 6.468475 3.609968 47 1 0 -2.248535 6.493239 3.603572 48 1 0 -1.348601 7.403549 2.380190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846800 0.000000 3 F 8.723728 5.418376 0.000000 4 O 4.669024 4.238540 4.795979 0.000000 5 N 5.459288 3.920319 5.567815 2.845718 0.000000 6 N 5.967397 5.218646 6.167050 3.092457 1.349377 7 N 7.645605 5.372520 5.568403 4.482521 2.190238 8 N 2.553830 5.216146 7.461673 2.797696 4.336961 9 N 9.338769 12.640827 13.273166 9.052010 10.082727 10 C 7.245746 5.887223 6.118764 4.060385 2.084903 11 C 6.600110 4.064348 5.183956 3.795458 1.343937 12 C 4.091733 3.038850 5.815713 2.421385 1.445637 13 C 4.041840 2.879567 4.880940 1.402839 2.494039 14 C 2.843923 2.968762 5.888831 2.438492 3.843449 15 C 3.699302 3.789086 5.639344 2.938369 5.047937 16 C 1.736017 4.173517 7.187189 2.957075 4.252319 17 C 1.712728 6.265231 9.561500 5.020621 5.912079 18 C 2.539377 6.289376 8.832453 4.117257 5.304766 19 C 8.179608 11.520875 12.361273 8.015157 9.082887 20 C 3.978338 7.576752 9.551860 4.796257 5.996069 21 C 4.693969 8.655868 10.904012 6.124071 6.993791 22 C 6.067595 9.884613 11.714713 7.008990 7.891884 23 C 6.756252 10.162150 11.312913 6.804508 7.922317 24 C 6.290913 9.267341 10.017231 5.641400 7.057672 25 C 4.976319 7.947668 9.067028 4.505375 6.044027 26 C 5.255876 2.371436 3.624708 2.357492 3.006150 27 C 6.431103 3.620902 2.346837 2.650502 3.632736 28 C 7.589430 4.075099 1.343278 4.035725 4.653074 29 C 7.813524 3.614525 2.351547 4.947553 5.140055 30 C 6.881484 2.342244 3.608141 4.796670 4.718405 31 C 5.564363 1.352413 4.066191 3.683998 3.693053 32 H 8.040355 6.961968 6.763668 4.786799 3.127333 33 H 6.767935 3.460646 4.982805 4.281862 2.133499 34 H 4.145537 4.767517 5.743736 0.977013 3.235606 35 H 2.839073 2.231943 6.212175 3.356000 4.123776 36 H 2.448240 7.171259 10.640593 6.086593 6.840021 37 H 4.418859 8.657024 11.418930 6.629899 7.258895 38 H 6.764073 10.740390 12.759449 8.032876 8.744126 39 H 7.116140 9.717658 9.871083 5.820624 7.377380 40 H 4.920939 7.341827 8.065129 3.646703 5.545093 41 H 6.589508 4.510266 2.588255 2.253592 3.737059 42 H 8.843892 4.502446 2.596387 5.992266 6.108974 43 H 7.305944 2.555361 4.507944 5.765746 5.458169 44 H 4.125349 2.355077 6.145560 3.361349 2.074683 45 H 3.522573 3.865754 6.755833 2.717870 2.043236 46 H 4.193225 4.641788 5.548229 2.602056 5.168047 47 H 3.440023 4.353016 6.614017 3.927343 5.952766 48 H 4.595684 3.470013 4.910589 3.326526 5.257419 6 7 8 9 10 6 N 0.000000 7 N 2.257835 0.000000 8 N 4.413156 6.397324 0.000000 9 N 9.091963 11.183258 7.626941 0.000000 10 C 1.320726 1.357501 5.708958 9.866108 0.000000 11 C 2.200193 1.322510 5.625454 11.257690 2.088929 12 C 2.431884 3.601448 3.318865 9.957137 3.473412 13 C 3.299028 4.399525 2.967153 10.003497 4.286578 14 C 4.612317 5.885318 2.480196 10.050403 5.726155 15 C 5.730139 6.915336 3.189553 10.391824 6.769352 16 C 4.712975 6.416750 1.304186 8.887185 5.982114 17 C 6.042023 8.033778 2.306664 7.751592 7.357687 18 C 5.223182 7.338921 1.378012 6.856540 6.530773 19 C 8.159263 10.308340 6.480152 1.162691 9.019266 20 C 5.586096 7.820872 2.461331 5.387815 6.813178 21 C 6.508408 8.752225 3.730035 4.826716 7.691024 22 C 7.215836 9.461655 4.874228 3.504656 8.290540 23 C 7.114462 9.328071 5.084199 2.590851 8.095447 24 C 6.279269 8.457872 4.248848 3.510864 7.262479 25 C 5.460212 7.664661 2.868976 4.831578 6.578980 26 C 4.021825 4.346894 4.435477 11.364722 4.644767 27 C 4.378808 4.422672 5.222084 11.582590 4.742503 28 C 5.466505 4.999598 6.569539 12.910001 5.592298 29 C 6.171420 5.483309 7.224721 13.973078 6.286914 30 C 5.926778 5.421451 6.682529 13.803325 6.215916 31 C 4.923881 4.876385 5.348221 12.563690 5.447736 32 H 2.101662 2.151864 6.335149 9.568356 1.082110 33 H 3.228820 2.150654 6.115861 12.203937 3.148887 34 H 3.256633 5.021955 1.953257 8.191923 4.388533 35 H 5.101593 6.127808 3.318780 10.937584 6.152689 36 H 6.918391 8.929020 3.350652 7.705967 8.219068 37 H 6.898449 9.089537 4.071114 5.629501 8.104744 38 H 8.054322 10.277147 5.832248 3.486256 9.097192 39 H 6.522758 8.593069 4.889061 3.497875 7.383374 40 H 5.040759 7.144799 2.524212 5.646904 6.136572 41 H 4.156513 4.471557 4.986302 10.802773 4.527265 42 H 7.118640 6.208452 8.300272 14.986300 7.111502 43 H 6.732014 6.110339 7.431163 14.698579 6.998473 44 H 3.258048 3.966360 4.012878 10.859727 4.123105 45 H 2.515058 4.187829 2.683746 9.094700 3.748760 46 H 5.621067 6.943565 3.012402 9.676340 6.646418 47 H 6.631762 7.905710 3.490931 10.580283 7.732992 48 H 6.075215 6.924932 4.194086 11.355815 6.970591 11 12 13 14 15 11 C 0.000000 12 C 2.523403 0.000000 13 C 3.368915 1.553151 0.000000 14 C 4.780827 2.542505 1.564733 0.000000 15 C 5.877279 3.914957 2.559950 1.532810 0.000000 16 C 5.429957 2.945767 2.522506 1.504237 2.482803 17 C 7.193891 4.760392 4.820605 3.913953 4.672477 18 C 6.635254 4.333156 4.268813 3.670618 4.358407 19 C 10.295483 8.879268 8.917363 8.917304 9.287350 20 C 7.335085 5.297526 5.279158 4.934147 5.497431 21 C 8.324840 6.341950 6.524796 6.144408 6.784405 22 C 9.194425 7.413420 7.589457 7.342723 7.904030 23 C 9.184247 7.594559 7.619693 7.541240 7.957094 24 C 8.297707 6.750535 6.589135 6.600376 6.901023 25 C 7.330030 5.558111 5.335463 5.239183 5.589163 26 C 3.280039 2.515358 1.523874 2.535669 3.014990 27 C 3.673915 3.574911 2.534516 3.631511 3.696261 28 C 4.339130 4.717588 3.808529 4.775075 4.692090 29 C 4.666645 5.083766 4.351637 5.120955 5.124339 30 C 4.360355 4.403476 3.848476 4.409356 4.651988 31 C 3.675550 3.122376 2.561359 3.108873 3.622251 32 H 3.134296 4.460054 5.213519 6.631849 7.618381 33 H 1.081011 2.858303 3.570529 4.850119 5.900977 34 H 4.382023 2.656502 1.919901 2.472426 3.037203 35 H 4.902099 2.753940 2.168309 1.093331 2.152659 36 H 8.116162 5.721906 5.880971 4.950149 5.670070 37 H 8.577910 6.505916 6.818888 6.309254 7.055937 38 H 10.033399 8.276845 8.551603 8.272557 8.880357 39 H 8.541281 7.205103 6.929150 7.077353 7.246602 40 H 6.781796 5.073329 4.618806 4.617715 4.821643 41 H 3.952082 3.810552 2.727671 3.880193 3.850823 42 H 5.499137 6.131749 5.435640 6.171767 6.090102 43 H 5.023762 5.089314 4.697503 5.078543 5.358177 44 H 2.731824 1.090637 2.190043 2.808132 4.230911 45 H 3.304017 1.090966 2.176928 2.736682 4.168783 46 H 6.058329 4.211765 2.784750 2.168535 1.092537 47 H 6.828490 4.706737 3.510896 2.169256 1.092660 48 H 5.862553 4.247209 2.825674 2.173452 1.092858 16 17 18 19 20 16 C 0.000000 17 C 2.432566 0.000000 18 C 2.227654 1.370890 0.000000 19 C 7.732840 6.603914 5.693881 0.000000 20 C 3.594622 2.533521 1.468808 4.225164 0.000000 21 C 4.718702 3.025366 2.501400 3.714881 1.402960 22 C 5.974443 4.402138 3.771910 2.450531 2.423204 23 C 6.321034 5.200692 4.265705 1.428184 2.796980 24 C 5.541261 4.940924 3.762582 2.450247 2.424254 25 C 4.158657 3.761263 2.485646 3.714909 1.402643 26 C 3.863383 6.243934 5.760280 10.305119 6.772813 27 C 4.891538 7.261139 6.589211 10.586214 7.417040 28 C 6.140508 8.545834 7.938570 11.932184 8.797483 29 C 6.574326 8.980292 8.561861 12.955859 9.570197 30 C 5.851817 8.185372 7.947595 12.737115 9.087546 31 C 4.506033 6.822002 6.587948 11.478395 7.748378 32 H 6.772833 7.969115 7.051943 8.816699 7.123041 33 H 5.699450 7.591191 7.173480 11.211252 8.025028 34 H 2.457612 4.232260 3.214867 7.128531 3.823735 35 H 2.116660 4.256997 4.325980 9.791444 5.695572 36 H 3.491743 1.080789 2.215091 6.599509 2.937907 37 H 4.825070 2.739084 2.728930 4.580674 2.163601 38 H 6.861452 5.065120 4.645693 2.674941 3.406490 39 H 6.183583 5.879916 4.632128 2.675070 3.407823 40 H 3.781900 4.032689 2.687003 4.589340 2.153065 41 H 4.925603 7.183182 6.335427 9.849590 6.978863 42 H 7.638655 10.046029 9.640110 13.983490 10.644645 43 H 6.486012 8.728077 8.633875 13.614499 9.847953 44 H 3.337905 5.075595 4.926444 9.766179 6.032583 45 H 2.534296 3.900581 3.465867 8.003802 4.383692 46 H 2.768494 4.799095 4.204793 8.608410 5.111378 47 H 2.692357 4.480710 4.409729 9.467297 5.605902 48 H 3.437261 5.705841 5.413322 10.266582 6.544137 21 22 23 24 25 21 C 0.000000 22 C 1.384445 0.000000 23 C 2.410051 1.402696 0.000000 24 C 2.791860 2.429970 1.401500 0.000000 25 C 2.416956 2.790632 2.409162 1.385342 0.000000 26 C 8.040324 9.084680 9.044421 7.943219 6.731737 27 C 8.744721 9.659208 9.422136 8.207351 7.118487 28 C 10.126314 11.044609 10.789103 9.555498 8.487336 29 C 10.858957 11.876603 11.750235 10.574664 9.425863 30 C 10.308828 11.423713 11.458883 10.379255 9.144602 31 C 8.946555 10.082479 10.173954 9.143820 7.879847 32 H 7.913472 8.343365 8.037629 7.254144 6.765017 33 H 9.037147 9.994331 10.048396 9.150362 8.100927 34 H 5.162838 6.050867 5.880548 4.750801 3.561920 35 H 6.792699 8.062578 8.392429 7.540681 6.166948 36 H 2.928186 4.247569 5.268638 5.284450 4.288378 37 H 1.084935 2.132384 3.388429 3.876582 3.405346 38 H 2.146084 1.084636 2.160597 3.412551 3.875243 39 H 3.876703 3.412966 2.159711 1.084851 2.147615 40 H 3.398839 3.874823 3.392841 2.141849 1.084221 41 H 8.327151 9.127318 8.756653 7.487088 6.499225 42 H 11.939310 12.947944 12.795870 11.601053 10.472037 43 H 11.019773 12.186889 12.307670 11.276719 10.009770 44 H 6.989235 8.140873 8.452226 7.684958 6.456302 45 H 5.333473 6.420964 6.701043 5.976544 4.793340 46 H 6.465225 7.457227 7.340781 6.188818 4.956213 47 H 6.798552 7.960107 8.121466 7.162958 5.848302 48 H 7.845997 8.953190 8.958226 7.851091 6.566532 26 27 28 29 30 26 C 0.000000 27 C 1.395491 0.000000 28 C 2.409218 1.386128 0.000000 29 C 2.827837 2.429584 1.386020 0.000000 30 C 2.444828 2.786416 2.382137 1.390540 0.000000 31 C 1.395784 2.379904 2.722949 2.395374 1.385174 32 H 5.616859 5.577088 6.398879 7.183598 7.218166 33 H 3.119879 3.611646 4.020193 4.036331 3.595050 34 H 3.192831 3.614035 4.998314 5.877234 5.630283 35 H 2.746195 4.029716 4.979169 5.025206 4.063754 36 H 7.296803 8.336575 9.614910 10.016311 9.175444 37 H 8.337729 9.180415 10.544736 11.161547 10.488053 38 H 10.059898 10.680039 12.066088 12.866532 12.366677 39 H 8.171574 8.252712 9.552045 10.666091 10.611391 40 H 5.919645 6.189529 7.538430 8.529285 8.341564 41 H 2.147672 1.082852 2.147626 3.404941 3.869171 42 H 3.911913 3.406258 2.148678 1.084268 2.163866 43 H 3.412087 3.870251 3.379892 2.163712 1.084363 44 H 2.747388 3.988901 4.930161 4.993998 4.069120 45 H 3.460626 4.479378 5.706310 6.136835 5.440993 46 H 3.356018 3.711362 4.799292 5.495342 5.259107 47 H 4.017654 4.754633 5.669096 5.979307 5.407722 48 H 2.683312 3.212929 3.956922 4.267568 3.874107 31 32 33 34 35 31 C 0.000000 32 H 6.486887 0.000000 33 H 3.104116 4.165557 0.000000 34 H 4.427861 5.022450 4.954842 0.000000 35 H 2.792954 7.133472 4.762339 3.482740 0.000000 36 H 7.816099 8.783203 8.516003 5.277224 5.200259 37 H 9.106817 8.397353 9.219171 5.699698 6.803753 38 H 11.011303 9.110343 10.833691 7.079044 8.929137 39 H 9.449312 7.279519 9.424202 5.023427 8.080846 40 H 7.133810 6.386075 7.518994 2.754765 5.630008 41 H 3.368792 5.217681 4.164465 3.179616 4.520744 42 H 3.389430 7.963677 4.804081 6.931953 6.030748 43 H 2.136223 8.021225 4.121011 6.549919 4.530130 44 H 2.828544 5.159536 2.694196 3.635700 2.573252 45 H 4.116289 4.597150 3.793245 2.546258 3.057297 46 H 4.269453 7.386751 6.240021 2.601818 3.061462 47 H 4.421324 8.580339 6.817247 3.855060 2.508904 48 H 3.083108 7.860921 5.729967 3.703124 2.474528 36 37 38 39 40 36 H 0.000000 37 H 2.309466 0.000000 38 H 4.707101 2.455648 0.000000 39 H 6.298269 4.961400 4.308810 0.000000 40 H 4.760854 4.302197 4.959446 2.471357 0.000000 41 H 8.261175 8.874963 10.171405 7.427849 5.522158 42 H 11.077270 12.245289 13.942307 11.653766 9.556182 43 H 9.666591 11.113583 13.096708 11.563073 9.250940 44 H 5.967091 7.005100 8.946046 8.203484 6.026239 45 H 4.813310 5.458481 7.246943 6.542183 4.481087 46 H 5.808419 6.894322 8.480341 6.419145 4.081486 47 H 5.368463 6.975791 8.886052 7.586276 5.196050 48 H 6.700456 8.119230 9.939996 8.120967 5.733389 41 42 43 44 45 41 H 0.000000 42 H 4.290449 0.000000 43 H 4.953087 2.521499 0.000000 44 H 4.469472 5.993977 4.553441 0.000000 45 H 4.549657 7.195835 6.097369 1.770566 0.000000 46 H 3.554847 6.454186 6.086407 4.763418 4.379058 47 H 4.930672 6.895279 5.977832 4.908930 4.817858 48 H 3.568954 5.165728 4.568308 4.440386 4.739209 46 47 48 46 H 0.000000 47 H 1.775550 0.000000 48 H 1.775697 1.770652 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330232 0.0726263 0.0652239 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2790770698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.020278 0.004492 -0.005434 Rot= 1.000000 -0.000051 0.000517 -0.000372 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1286 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2601 447. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74924679 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000115498 0.000598634 -0.000221997 2 9 -0.000045734 0.001068276 0.000168334 3 9 -0.000556855 0.000123103 0.000281076 4 8 -0.000967848 -0.000871871 0.001540434 5 7 0.001108608 -0.000365936 0.001134141 6 7 -0.000376745 -0.001462195 0.000936351 7 7 -0.000577712 0.000559189 -0.000743116 8 7 0.000099574 0.000009405 -0.000978656 9 7 -0.000195872 0.000351011 -0.000631118 10 6 -0.002518473 0.000177665 -0.001323054 11 6 0.001611549 0.000793299 0.000459355 12 6 0.001334976 0.000083103 -0.000378072 13 6 -0.000954396 -0.000005622 0.000053461 14 6 0.000216688 0.000023173 0.000573493 15 6 0.000145739 0.000026150 0.000180041 16 6 -0.000082978 -0.000765745 0.000130185 17 6 -0.000064349 -0.000137662 -0.000203358 18 6 0.000646150 -0.000138603 -0.000233737 19 6 0.000291844 -0.000651942 0.001266183 20 6 0.000378911 -0.000089274 0.000040637 21 6 0.000359856 -0.000211802 -0.000709934 22 6 0.000492759 -0.000134538 -0.000581711 23 6 0.000117525 0.000129728 -0.000235160 24 6 -0.000647421 0.000175072 0.000575230 25 6 -0.000702235 0.000239951 0.000197853 26 6 -0.000269437 -0.000961235 -0.000443434 27 6 -0.000008438 0.000111468 0.000322454 28 6 0.000391025 0.000046696 -0.000178350 29 6 0.000260942 -0.000164529 -0.000110198 30 6 0.000010726 -0.000075311 0.000185518 31 6 0.000061524 -0.000003929 -0.000137980 32 1 -0.000264516 -0.000052944 -0.000137681 33 1 0.000230918 0.000128381 -0.000291522 34 1 0.000492919 0.001097922 -0.000136061 35 1 0.000209799 -0.000112166 0.000133513 36 1 0.000085198 -0.000014884 -0.000136792 37 1 -0.000095801 0.000123561 -0.000086104 38 1 0.000272475 -0.000102437 0.000019144 39 1 -0.000018556 0.000020054 0.000247979 40 1 -0.000162518 0.000143405 0.000000171 41 1 0.000024249 0.000018518 0.000064050 42 1 0.000064416 -0.000034750 0.000090746 43 1 -0.000065234 -0.000002716 0.000056359 44 1 -0.000385787 0.000405873 -0.000620488 45 1 0.000235479 0.000020143 0.000025376 46 1 -0.000115397 -0.000009724 -0.000173977 47 1 -0.000144104 -0.000163243 -0.000007703 48 1 0.000192055 0.000059274 0.000018118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518473 RMS 0.000528523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299786 RMS 0.000498978 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= 7.31D-05 DEPred=-2.39D-04 R=-3.06D-01 Trust test=-3.06D-01 RLast= 1.75D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00209 0.00302 0.00333 0.00598 0.00789 Eigenvalues --- 0.01078 0.01177 0.01270 0.01462 0.01551 Eigenvalues --- 0.01696 0.01719 0.01721 0.01802 0.01829 Eigenvalues --- 0.02016 0.02073 0.02081 0.02141 0.02148 Eigenvalues --- 0.02179 0.02182 0.02183 0.02188 0.02209 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02278 0.02354 0.02465 Eigenvalues --- 0.02490 0.02531 0.02563 0.04199 0.04460 Eigenvalues --- 0.04825 0.05384 0.05456 0.05563 0.05630 Eigenvalues --- 0.05841 0.06597 0.07236 0.09546 0.12589 Eigenvalues --- 0.14901 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16057 0.16464 Eigenvalues --- 0.17461 0.17662 0.19498 0.21947 0.22091 Eigenvalues --- 0.22307 0.22679 0.23315 0.23514 0.23690 Eigenvalues --- 0.23728 0.24376 0.24624 0.24865 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26024 0.27339 0.28252 0.29164 0.29334 Eigenvalues --- 0.30559 0.31549 0.33461 0.34081 0.34430 Eigenvalues --- 0.34486 0.34526 0.34565 0.34696 0.35166 Eigenvalues --- 0.35330 0.35419 0.35432 0.35454 0.35483 Eigenvalues --- 0.35505 0.35659 0.35828 0.35853 0.35936 Eigenvalues --- 0.36130 0.38673 0.41051 0.41701 0.42464 Eigenvalues --- 0.42951 0.43121 0.44588 0.45510 0.46028 Eigenvalues --- 0.46742 0.46775 0.47005 0.47034 0.47619 Eigenvalues --- 0.47810 0.48137 0.48320 0.49204 0.51866 Eigenvalues --- 0.52315 0.53913 0.54449 0.56533 0.59540 Eigenvalues --- 0.62587 0.64169 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.13477731D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37404 0.34116 0.28479 Iteration 1 RMS(Cart)= 0.10386470 RMS(Int)= 0.00099510 Iteration 2 RMS(Cart)= 0.00304506 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28060 -0.00042 0.00211 -0.00491 -0.00280 3.27780 R2 3.23659 0.00036 0.00138 -0.00210 -0.00073 3.23586 R3 2.55569 0.00038 0.00201 -0.00357 -0.00156 2.55413 R4 2.53843 -0.00063 -0.00402 0.00737 0.00335 2.54177 R5 2.65098 -0.00026 -0.00369 0.00694 0.00325 2.65423 R6 1.84629 -0.00072 -0.00327 0.00623 0.00297 1.84925 R7 2.54995 -0.00134 -0.00082 0.00034 -0.00048 2.54947 R8 2.53967 0.00104 0.00290 -0.00462 -0.00172 2.53796 R9 2.73186 -0.00079 -0.00412 0.00722 0.00310 2.73496 R10 2.49581 -0.00007 -0.00033 0.00056 0.00023 2.49604 R11 2.56531 -0.00014 -0.00045 0.00071 0.00025 2.56556 R12 2.49918 -0.00212 -0.00384 0.00571 0.00187 2.50105 R13 2.46455 -0.00052 -0.00154 0.00285 0.00131 2.46587 R14 2.60406 -0.00053 -0.00086 0.00128 0.00042 2.60449 R15 2.19717 -0.00067 -0.00074 0.00119 0.00046 2.19762 R16 2.04489 -0.00030 -0.00049 0.00049 0.00001 2.04490 R17 2.04281 0.00011 0.00037 -0.00062 -0.00026 2.04256 R18 2.93503 -0.00037 -0.00039 0.00043 0.00004 2.93507 R19 2.06100 0.00067 0.00121 -0.00157 -0.00035 2.06065 R20 2.06163 -0.00001 0.00085 -0.00171 -0.00086 2.06077 R21 2.95692 -0.00072 -0.00108 0.00208 0.00100 2.95792 R22 2.87970 -0.00025 0.00016 -0.00116 -0.00100 2.87871 R23 2.89659 0.00006 -0.00010 0.00031 0.00021 2.89680 R24 2.84260 -0.00139 -0.00189 0.00270 0.00081 2.84340 R25 2.06610 -0.00026 0.00066 -0.00143 -0.00077 2.06532 R26 2.06460 -0.00012 -0.00029 0.00040 0.00011 2.06470 R27 2.06483 0.00021 0.00044 -0.00054 -0.00010 2.06472 R28 2.06520 0.00000 -0.00001 -0.00000 -0.00001 2.06519 R29 2.59061 0.00041 0.00018 -0.00018 -0.00001 2.59060 R30 2.04239 -0.00016 -0.00031 0.00038 0.00007 2.04246 R31 2.77564 0.00013 0.00002 0.00020 0.00022 2.77586 R32 2.69888 0.00058 0.00125 -0.00177 -0.00052 2.69836 R33 2.65121 -0.00062 -0.00131 0.00189 0.00058 2.65179 R34 2.65061 -0.00096 -0.00153 0.00201 0.00048 2.65109 R35 2.61622 0.00032 -0.00002 0.00037 0.00035 2.61657 R36 2.05023 0.00010 0.00046 -0.00078 -0.00032 2.04991 R37 2.65071 -0.00083 -0.00111 0.00126 0.00015 2.65086 R38 2.04967 -0.00003 0.00016 -0.00036 -0.00020 2.04946 R39 2.64845 -0.00054 -0.00100 0.00137 0.00036 2.64882 R40 2.61792 0.00038 0.00011 0.00020 0.00030 2.61822 R41 2.05007 -0.00011 0.00003 -0.00023 -0.00019 2.04988 R42 2.04888 -0.00002 0.00007 -0.00017 -0.00011 2.04878 R43 2.63710 -0.00031 -0.00051 0.00057 0.00006 2.63716 R44 2.63765 0.00044 -0.00007 0.00048 0.00041 2.63806 R45 2.61940 -0.00021 0.00036 -0.00094 -0.00058 2.61882 R46 2.04629 0.00003 -0.00002 0.00013 0.00010 2.04640 R47 2.61920 -0.00031 0.00022 -0.00070 -0.00048 2.61871 R48 2.62774 0.00016 -0.00002 0.00025 0.00023 2.62797 R49 2.04897 -0.00009 -0.00008 0.00004 -0.00004 2.04893 R50 2.61760 -0.00013 -0.00042 0.00071 0.00030 2.61790 R51 2.04915 0.00003 0.00012 -0.00020 -0.00008 2.04907 A1 1.56578 -0.00078 -0.00147 0.00201 0.00054 1.56633 A2 1.85306 -0.00007 0.00519 -0.00989 -0.00470 1.84837 A3 1.91206 0.00087 0.00018 0.00163 0.00182 1.91388 A4 2.11005 -0.00049 -0.00373 0.00602 0.00229 2.11234 A5 2.26018 -0.00038 0.00342 -0.00737 -0.00395 2.25623 A6 1.79190 -0.00193 -0.00204 -0.00025 -0.00229 1.78961 A7 1.78743 -0.00117 -0.00072 -0.00169 -0.00241 1.78502 A8 1.95962 -0.00018 0.00021 -0.00013 0.00009 1.95971 A9 2.00568 0.00199 0.00229 0.00027 0.00255 2.00823 A10 2.12395 -0.00102 -0.00093 -0.00065 -0.00158 2.12237 A11 2.15352 -0.00096 -0.00134 0.00037 -0.00097 2.15255 A12 1.92770 0.00025 0.00029 0.00005 0.00033 1.92804 A13 2.14452 0.00021 0.00032 0.00024 0.00056 2.14508 A14 2.21086 -0.00046 -0.00056 -0.00041 -0.00096 2.20989 A15 1.96340 0.00079 0.00033 0.00125 0.00158 1.96498 A16 1.90185 -0.00027 0.00301 -0.00689 -0.00388 1.89797 A17 1.85840 -0.00031 -0.00222 0.00321 0.00099 1.85939 A18 1.93113 -0.00044 -0.00317 0.00518 0.00201 1.93314 A19 1.91280 -0.00007 0.00070 -0.00142 -0.00072 1.91208 A20 1.89374 0.00030 0.00147 -0.00155 -0.00008 1.89365 A21 1.91802 -0.00019 0.00186 -0.00485 -0.00298 1.91504 A22 1.92675 -0.00092 -0.00331 0.00635 0.00305 1.92980 A23 1.87181 0.00060 -0.00045 0.00033 -0.00012 1.87168 A24 1.90703 0.00111 0.00154 0.00031 0.00185 1.90888 A25 1.91393 -0.00088 -0.00131 0.00137 0.00006 1.91398 A26 1.92611 0.00025 0.00163 -0.00356 -0.00193 1.92418 A27 1.94546 0.00043 -0.00174 0.00256 0.00083 1.94629 A28 1.92934 -0.00056 -0.00377 0.00795 0.00419 1.93353 A29 1.88510 0.00002 0.00162 -0.00326 -0.00166 1.88345 A30 1.91407 -0.00056 -0.00101 -0.00099 -0.00197 1.91210 A31 1.90173 -0.00016 0.00250 -0.00536 -0.00286 1.89887 A32 1.88678 0.00085 0.00265 -0.00125 0.00138 1.88817 A33 1.92427 0.00022 -0.00227 0.00478 0.00251 1.92678 A34 1.92514 0.00011 0.00218 -0.00360 -0.00142 1.92372 A35 1.93074 -0.00016 -0.00031 -0.00003 -0.00034 1.93040 A36 1.89698 -0.00011 0.00076 -0.00150 -0.00075 1.89623 A37 1.89695 -0.00012 -0.00141 0.00208 0.00067 1.89762 A38 1.88890 0.00006 0.00107 -0.00179 -0.00072 1.88818 A39 1.98138 0.00093 0.00082 -0.00090 -0.00008 1.98130 A40 2.13922 0.00137 -0.00128 0.00404 0.00275 2.14196 A41 2.16227 -0.00230 0.00057 -0.00362 -0.00307 2.15920 A42 1.92657 0.00040 0.00048 -0.00006 0.00042 1.92699 A43 2.10731 -0.00018 0.00126 -0.00280 -0.00154 2.10576 A44 2.24901 -0.00022 -0.00175 0.00290 0.00114 2.25016 A45 1.99133 -0.00037 -0.00003 -0.00099 -0.00102 1.99031 A46 2.08807 0.00020 -0.00049 0.00160 0.00110 2.08918 A47 2.20369 0.00017 0.00050 -0.00059 -0.00008 2.20361 A48 2.11430 0.00020 0.00129 -0.00219 -0.00091 2.11339 A49 2.09255 0.00016 -0.00030 0.00103 0.00074 2.09329 A50 2.07633 -0.00036 -0.00099 0.00116 0.00017 2.07650 A51 2.10771 0.00025 0.00058 -0.00064 -0.00005 2.10765 A52 2.09959 -0.00027 -0.00145 0.00215 0.00070 2.10029 A53 2.07576 0.00002 0.00084 -0.00147 -0.00063 2.07513 A54 2.08910 0.00026 0.00135 -0.00210 -0.00075 2.08835 A55 2.09860 0.00017 0.00164 -0.00259 -0.00095 2.09766 A56 2.09545 -0.00043 -0.00299 0.00469 0.00170 2.09715 A57 2.09282 0.00014 0.00085 -0.00128 -0.00044 2.09238 A58 2.09387 0.00050 0.00200 -0.00301 -0.00102 2.09286 A59 2.09649 -0.00064 -0.00285 0.00430 0.00145 2.09794 A60 2.08820 0.00045 0.00219 -0.00335 -0.00116 2.08704 A61 2.09547 -0.00045 -0.00291 0.00455 0.00164 2.09711 A62 2.09951 -0.00000 0.00073 -0.00120 -0.00047 2.09903 A63 2.10850 0.00004 -0.00029 0.00065 0.00036 2.10886 A64 2.08379 -0.00023 -0.00202 0.00338 0.00136 2.08514 A65 2.09086 0.00019 0.00233 -0.00405 -0.00172 2.08914 A66 2.10191 -0.00114 -0.00147 0.00080 -0.00066 2.10125 A67 2.13928 0.00102 0.00064 0.00029 0.00094 2.14022 A68 2.04197 0.00012 0.00074 -0.00104 -0.00028 2.04169 A69 2.09477 0.00007 0.00029 -0.00060 -0.00031 2.09446 A70 2.08731 -0.00008 -0.00155 0.00283 0.00128 2.08859 A71 2.10110 0.00001 0.00125 -0.00223 -0.00097 2.10013 A72 2.06974 0.00005 0.00163 -0.00307 -0.00144 2.06831 A73 2.07666 -0.00008 -0.00027 0.00041 0.00014 2.07680 A74 2.13678 0.00003 -0.00136 0.00265 0.00130 2.13808 A75 2.06251 0.00001 0.00109 -0.00213 -0.00103 2.06148 A76 2.10106 -0.00007 -0.00234 0.00438 0.00204 2.10310 A77 2.11961 0.00006 0.00125 -0.00226 -0.00101 2.11860 A78 2.08226 0.00011 -0.00016 0.00053 0.00037 2.08263 A79 2.11922 0.00003 0.00133 -0.00247 -0.00114 2.11808 A80 2.08171 -0.00014 -0.00117 0.00194 0.00077 2.08247 A81 2.08184 0.00072 0.00119 -0.00122 -0.00003 2.08181 A82 2.05328 -0.00038 -0.00060 0.00066 0.00007 2.05335 A83 2.14807 -0.00033 -0.00060 0.00056 -0.00004 2.14803 A84 3.13393 0.00066 0.00549 0.00122 0.00672 3.14065 A85 3.14643 -0.00028 -0.00358 0.00336 -0.00022 3.14622 D1 0.00491 -0.00014 -0.00444 0.00788 0.00344 0.00835 D2 3.12026 -0.00031 0.00161 -0.01142 -0.00983 3.11043 D3 0.00334 0.00013 0.00314 -0.00473 -0.00159 0.00174 D4 -3.11440 0.00006 0.00361 -0.00620 -0.00259 -3.11699 D5 1.27009 -0.00008 -0.03899 0.06344 0.02445 1.29454 D6 -0.83460 -0.00075 -0.03999 0.06212 0.02213 -0.81247 D7 -2.93367 -0.00089 -0.03979 0.06258 0.02279 -2.91088 D8 0.00249 0.00007 0.00140 -0.00182 -0.00042 0.00207 D9 3.10274 0.00010 -0.00115 0.00458 0.00343 3.10616 D10 -0.00385 -0.00007 -0.00125 0.00122 -0.00003 -0.00388 D11 -3.13083 -0.00011 -0.00578 0.00985 0.00408 -3.12676 D12 -3.09946 -0.00010 0.00184 -0.00634 -0.00450 -3.10396 D13 0.05675 -0.00014 -0.00268 0.00229 -0.00039 0.05635 D14 -1.57551 -0.00013 -0.01083 0.02118 0.01035 -1.56517 D15 2.55945 0.00009 -0.00917 0.01866 0.00950 2.56895 D16 0.52008 0.00004 -0.01122 0.02224 0.01103 0.53110 D17 1.51557 -0.00007 -0.01410 0.02933 0.01523 1.53080 D18 -0.63264 0.00015 -0.01244 0.02681 0.01438 -0.61827 D19 -2.67202 0.00010 -0.01449 0.03039 0.01590 -2.65612 D20 -0.00041 -0.00006 -0.00116 0.00191 0.00075 0.00034 D21 3.13238 0.00001 -0.00013 0.00049 0.00036 3.13274 D22 -0.00180 0.00002 0.00045 -0.00121 -0.00077 -0.00257 D23 -3.13442 -0.00005 -0.00060 0.00024 -0.00037 -3.13479 D24 0.00332 0.00003 0.00049 -0.00004 0.00045 0.00376 D25 3.12961 0.00008 0.00523 -0.00908 -0.00383 3.12577 D26 -0.01178 0.00012 0.00444 -0.00872 -0.00428 -0.01607 D27 -3.12673 0.00022 -0.00167 0.01073 0.00904 -3.11770 D28 0.01462 -0.00003 -0.00197 0.00502 0.00304 0.01767 D29 -3.14021 -0.00005 -0.00334 0.00644 0.00309 -3.13712 D30 0.93198 0.00028 -0.01717 0.02434 0.00717 0.93915 D31 3.04854 -0.00027 -0.01910 0.02933 0.01023 3.05877 D32 -1.12144 0.00018 -0.01694 0.02599 0.00905 -1.11239 D33 3.06371 0.00017 -0.01535 0.02008 0.00473 3.06844 D34 -1.10291 -0.00038 -0.01728 0.02507 0.00779 -1.09512 D35 1.01029 0.00007 -0.01512 0.02173 0.00661 1.01690 D36 -1.13186 0.00022 -0.01506 0.02048 0.00542 -1.12644 D37 0.98470 -0.00032 -0.01699 0.02547 0.00848 0.99318 D38 3.09790 0.00013 -0.01483 0.02213 0.00730 3.10521 D39 -1.01928 -0.00056 -0.01460 -0.06459 -0.07919 -1.09847 D40 1.11435 -0.00137 -0.01968 -0.05850 -0.07819 1.03616 D41 -3.10787 -0.00064 -0.01767 -0.05745 -0.07512 3.10019 D42 -3.13054 -0.00047 -0.01583 -0.06279 -0.07862 3.07403 D43 -0.99691 -0.00128 -0.02091 -0.05670 -0.07761 -1.07452 D44 1.06406 -0.00055 -0.01889 -0.05565 -0.07455 0.98951 D45 1.04687 -0.00024 -0.01622 -0.06245 -0.07866 0.96822 D46 -3.10269 -0.00105 -0.02129 -0.05636 -0.07765 3.10285 D47 -1.04172 -0.00032 -0.01928 -0.05531 -0.07459 -1.11631 D48 -0.03531 0.00030 0.01277 0.00617 0.01893 -0.01637 D49 3.11445 0.00064 0.02049 -0.00133 0.01916 3.13361 D50 2.04675 -0.00006 0.01401 0.00131 0.01532 2.06207 D51 -1.08668 0.00028 0.02173 -0.00619 0.01554 -1.07114 D52 -2.13478 0.00090 0.01611 0.00032 0.01643 -2.11836 D53 1.01497 0.00125 0.02383 -0.00718 0.01665 1.03163 D54 1.01119 -0.00037 -0.00760 0.01591 0.00831 1.01950 D55 3.10637 -0.00029 -0.00672 0.01480 0.00807 3.11444 D56 -1.08755 -0.00026 -0.00417 0.01022 0.00605 -1.08150 D57 -1.13121 0.00044 -0.00096 0.00476 0.00379 -1.12742 D58 0.96396 0.00051 -0.00009 0.00365 0.00356 0.96752 D59 3.05323 0.00055 0.00246 -0.00093 0.00154 3.05477 D60 3.08991 -0.00018 -0.00506 0.01000 0.00494 3.09485 D61 -1.09810 -0.00010 -0.00419 0.00889 0.00470 -1.09339 D62 0.99117 -0.00006 -0.00163 0.00432 0.00268 0.99385 D63 2.38648 -0.00004 -0.01023 0.00944 -0.00078 2.38569 D64 -0.78410 -0.00016 -0.00356 -0.01181 -0.01536 -0.79946 D65 -1.74479 -0.00025 -0.01561 0.01736 0.00175 -1.74304 D66 1.36782 -0.00038 -0.00894 -0.00389 -0.01283 1.35499 D67 0.32653 -0.00026 -0.01161 0.00962 -0.00200 0.32453 D68 -2.84405 -0.00039 -0.00494 -0.01164 -0.01658 -2.86062 D69 -0.01065 -0.00009 -0.00139 0.00098 -0.00041 -0.01106 D70 -3.13797 -0.00006 0.00009 -0.00057 -0.00047 -3.13844 D71 3.10462 -0.00002 -0.00185 0.00250 0.00065 3.10526 D72 -0.02270 0.00001 -0.00037 0.00095 0.00058 -0.02212 D73 2.86433 0.00004 -0.00017 0.00152 0.00135 2.86568 D74 -0.27815 0.00003 -0.00123 0.00318 0.00196 -0.27620 D75 -0.29225 0.00001 -0.00173 0.00312 0.00140 -0.29086 D76 2.84845 0.00000 -0.00278 0.00478 0.00200 2.85045 D77 3.13026 -0.00001 -0.00212 0.00387 0.00175 3.13201 D78 -0.02885 -0.00004 -0.00404 0.00685 0.00281 -0.02605 D79 -0.01045 0.00000 -0.00108 0.00223 0.00115 -0.00930 D80 3.11362 -0.00003 -0.00300 0.00520 0.00221 3.11583 D81 -3.13362 0.00002 0.00222 -0.00390 -0.00168 -3.13529 D82 -0.00138 0.00004 0.00343 -0.00586 -0.00243 -0.00381 D83 0.00710 0.00001 0.00120 -0.00228 -0.00108 0.00602 D84 3.13934 0.00003 0.00240 -0.00424 -0.00184 3.13750 D85 0.00676 -0.00001 -0.00013 -0.00006 -0.00018 0.00658 D86 3.13914 -0.00002 -0.00054 0.00058 0.00004 3.13918 D87 -3.11754 0.00002 0.00179 -0.00303 -0.00124 -3.11878 D88 0.01483 0.00001 0.00138 -0.00239 -0.00102 0.01382 D89 3.13871 0.00001 0.00137 -0.00252 -0.00115 3.13756 D90 0.00037 0.00002 0.00125 -0.00212 -0.00087 -0.00050 D91 0.00632 0.00002 0.00176 -0.00311 -0.00136 0.00496 D92 -3.13203 0.00002 0.00163 -0.00271 -0.00108 -3.13311 D93 3.14118 -0.00001 -0.00126 0.00247 0.00122 -3.14079 D94 0.00404 -0.00003 -0.00210 0.00364 0.00153 0.00557 D95 -0.00366 -0.00001 -0.00114 0.00207 0.00094 -0.00272 D96 -3.14080 -0.00003 -0.00198 0.00324 0.00125 -3.13955 D97 -0.00014 -0.00000 -0.00009 0.00014 0.00005 -0.00009 D98 -3.13234 -0.00003 -0.00129 0.00207 0.00079 -3.13155 D99 3.13699 0.00002 0.00075 -0.00101 -0.00027 3.13673 D100 0.00479 -0.00001 -0.00045 0.00092 0.00048 0.00527 D101 -3.12853 0.00007 0.00302 -0.00333 -0.00030 -3.12884 D102 0.01310 0.00015 0.00041 0.00243 0.00284 0.01594 D103 0.00534 -0.00025 -0.00428 0.00377 -0.00051 0.00483 D104 -3.13622 -0.00017 -0.00689 0.00953 0.00263 -3.13358 D105 -0.01444 0.00038 0.00005 0.00382 0.00388 -0.01056 D106 3.12840 -0.00012 -0.00383 0.00446 0.00065 3.12905 D107 3.13505 0.00072 0.00754 -0.00344 0.00410 3.13915 D108 -0.00529 0.00022 0.00367 -0.00280 0.00087 -0.00443 D109 3.13893 0.00011 0.00214 -0.00220 -0.00006 3.13887 D110 -0.00197 0.00009 0.00210 -0.00245 -0.00035 -0.00232 D111 -0.00270 0.00004 0.00478 -0.00801 -0.00323 -0.00593 D112 3.13958 0.00002 0.00474 -0.00826 -0.00351 3.13607 D113 3.14049 0.00008 0.00093 -0.00035 0.00059 3.14107 D114 0.00128 -0.00007 -0.00134 0.00154 0.00019 0.00148 D115 -0.00180 0.00010 0.00097 -0.00010 0.00087 -0.00092 D116 -3.14100 -0.00005 -0.00130 0.00178 0.00048 -3.14052 D117 0.00195 -0.00013 -0.00166 0.00115 -0.00052 0.00143 D118 -3.13754 -0.00024 -0.00241 0.00088 -0.00153 -3.13907 D119 3.14113 0.00002 0.00064 -0.00075 -0.00012 3.14101 D120 0.00163 -0.00008 -0.00011 -0.00102 -0.00113 0.00050 D121 -3.13870 -0.00053 -0.00451 0.00097 -0.00354 3.14095 D122 0.00166 -0.00004 -0.00070 0.00034 -0.00036 0.00130 D123 0.00084 -0.00042 -0.00378 0.00123 -0.00255 -0.00171 D124 3.14120 0.00007 0.00003 0.00060 0.00063 -3.14135 Item Value Threshold Converged? Maximum Force 0.002300 0.000002 NO RMS Force 0.000499 0.000001 NO Maximum Displacement 0.399297 0.000006 NO RMS Displacement 0.104161 0.000004 NO Predicted change in Energy=-2.643454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966144 7.960820 6.717159 2 9 0 -1.996171 10.789776 2.767462 3 9 0 2.427619 9.314286 0.008102 4 8 0 1.082280 8.465385 4.529980 5 7 0 1.103177 11.263798 5.066389 6 7 0 2.117656 11.020391 5.921794 7 7 0 2.676830 12.672129 4.484376 8 7 0 -0.487682 7.385240 6.508026 9 7 0 3.765594 4.153542 11.951555 10 6 0 3.034985 11.887477 5.532811 11 6 0 1.452778 12.244816 4.218387 12 6 0 -0.116003 10.485385 5.114194 13 6 0 -0.054777 9.224838 4.208867 14 6 0 -1.356044 8.378246 4.408943 15 6 0 -1.390816 7.169614 3.466688 16 6 0 -1.474248 7.909541 5.833851 17 6 0 -2.185235 7.245238 8.062613 18 6 0 -0.864202 7.011917 7.780188 19 6 0 2.981496 4.642568 11.245542 20 6 0 0.123754 6.407532 8.683734 21 6 0 -0.115816 6.317517 10.063466 22 6 0 0.815329 5.736270 10.907457 23 6 0 2.015637 5.238504 10.378994 24 6 0 2.271439 5.328190 9.003762 25 6 0 1.329859 5.908626 8.169413 26 6 0 0.080864 9.646619 2.751374 27 6 0 1.206546 9.280519 2.012258 28 6 0 1.328722 9.681416 0.691328 29 6 0 0.364001 10.443828 0.052279 30 6 0 -0.765009 10.812651 0.775634 31 6 0 -0.885619 10.411793 2.096206 32 1 0 3.993371 11.960391 6.029952 33 1 0 0.791726 12.619948 3.449897 34 1 0 0.881484 8.029396 5.382751 35 1 0 -2.212300 9.020891 4.189143 36 1 0 -2.736961 7.019946 8.964292 37 1 0 -1.030341 6.717650 10.488029 38 1 0 0.621582 5.673600 11.972697 39 1 0 3.199053 4.941313 8.595671 40 1 0 1.521617 5.970574 7.104141 41 1 0 1.979996 8.680546 2.475391 42 1 0 0.492493 10.738708 -0.983154 43 1 0 -1.553394 11.406726 0.326997 44 1 0 -0.951782 11.125390 4.829680 45 1 0 -0.250260 10.182411 6.153136 46 1 0 -0.518664 6.532627 3.632084 47 1 0 -2.293094 6.579178 3.642943 48 1 0 -1.394681 7.495244 2.423484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.954185 0.000000 3 F 8.714127 5.418585 0.000000 4 O 4.629047 4.241005 4.793532 0.000000 5 N 5.494914 3.887894 5.580413 2.849436 0.000000 6 N 5.986535 5.189082 6.162680 3.088236 1.349123 7 N 7.682767 5.322404 5.601272 4.499040 2.190552 8 N 2.552999 5.278089 7.380326 2.746664 4.433099 9 N 9.338660 12.711614 13.079355 8.992884 10.249377 10 C 7.268760 5.845052 6.124754 4.065641 2.082884 11 C 6.642542 4.014671 5.221573 3.810309 1.343028 12 C 4.131130 3.022390 5.823544 2.420246 1.447277 13 C 4.045408 2.880224 4.880238 1.404557 2.496709 14 C 2.845088 2.986587 5.878748 2.442880 3.847910 15 C 3.697733 3.736434 5.580491 2.987610 5.053848 16 C 1.734537 4.239210 7.151029 2.923162 4.299204 17 C 1.712344 6.374804 9.509707 4.964364 5.994984 18 C 2.539411 6.378166 8.748846 4.057735 5.414220 19 C 8.178721 11.594964 12.182438 7.957370 9.249363 20 C 3.978390 7.661620 9.435232 4.733625 6.134148 21 C 4.692822 8.761764 10.796297 6.055431 7.135995 22 C 6.066857 9.985088 11.584369 6.942013 8.047018 23 C 6.755604 10.239465 11.150656 6.744990 8.084586 24 C 6.292183 9.323779 9.840490 5.592032 7.217976 25 C 4.977568 8.004323 8.911262 4.454637 6.193384 26 C 5.277653 2.370895 3.625362 2.358301 3.003278 27 C 6.425656 3.620165 2.347083 2.649303 3.643048 28 C 7.597169 4.073538 1.345049 4.034193 4.657892 29 C 7.853396 3.614182 2.352942 4.947722 5.134201 30 C 6.948357 2.341722 3.609304 4.797629 4.701513 31 C 5.629304 1.351585 4.067216 3.685700 3.674671 32 H 8.056282 6.920173 6.761370 4.789512 3.125207 33 H 6.819389 3.404060 5.044750 4.302487 2.132883 34 H 4.073033 4.768683 5.738321 0.978583 3.257389 35 H 2.843044 2.279659 6.252683 3.358424 4.097875 36 H 2.446911 7.291165 10.590100 6.028185 6.924636 37 H 4.417269 8.781925 11.337058 6.558666 7.390098 38 H 6.761940 10.851923 12.635976 7.962433 8.898277 39 H 7.117295 9.755147 9.667696 5.781839 7.538060 40 H 4.924514 7.376064 7.896519 3.611566 5.687332 41 H 6.555525 4.510439 2.586409 2.252448 3.762349 42 H 8.886712 4.501463 2.599285 5.992536 6.102919 43 H 7.396236 2.555885 4.508710 5.767437 5.435038 44 H 4.199373 2.335837 6.160201 3.361971 2.073172 45 H 3.553818 3.857446 6.759151 2.712651 2.045045 46 H 4.188984 4.588455 5.436125 2.665481 5.203035 47 H 3.436966 4.310889 6.555762 3.967084 5.958734 48 H 4.595857 3.366608 4.873702 3.393204 5.237007 6 7 8 9 10 6 N 0.000000 7 N 2.259886 0.000000 8 N 4.510630 6.485406 0.000000 9 N 9.285868 11.380268 7.626680 0.000000 10 C 1.320847 1.357634 5.799169 10.077094 0.000000 11 C 2.200653 1.323499 5.711682 11.428899 2.087769 12 C 2.434683 3.602559 3.419330 10.094976 3.474165 13 C 3.298120 4.406971 2.976182 10.013117 4.288251 14 C 4.619117 5.891281 2.479165 10.048398 5.732270 15 C 5.758941 6.918027 3.179918 10.376812 6.790788 16 C 4.752567 6.460245 1.304881 8.887620 6.020613 17 C 6.111445 8.117549 2.306085 7.752085 7.429736 18 C 5.330382 7.445756 1.378235 6.856065 6.635167 19 C 8.352553 10.501431 6.480857 1.162932 9.226422 20 C 5.734319 7.962284 2.462411 5.387219 6.959409 21 C 6.652734 8.905404 3.730881 4.828356 7.840844 22 C 7.380706 9.634692 4.875647 3.507027 8.464694 23 C 7.301182 9.510125 5.085221 2.590838 8.290561 24 C 6.474822 8.632649 4.251223 3.507390 7.460211 25 C 5.639375 7.819130 2.871245 4.828843 6.753205 26 C 4.010902 4.346958 4.421483 11.331128 4.635155 27 C 4.375129 4.447035 5.164729 11.472762 4.746969 28 C 5.456469 5.014875 6.511968 12.778437 5.587307 29 C 6.152961 5.473389 7.194233 13.882770 6.265341 30 C 5.902192 5.390610 6.684638 13.775751 6.182712 31 C 4.901548 4.848042 5.364936 12.566917 5.418397 32 H 2.100858 2.151431 6.421869 9.801232 1.082114 33 H 3.229078 2.150926 6.196064 12.361315 3.147579 34 H 3.280966 5.058192 1.885683 8.154111 4.420958 35 H 5.074308 6.109198 3.320675 10.939897 6.128357 36 H 6.987679 9.018090 3.350513 7.708647 8.293568 37 H 7.019542 9.232703 4.071926 5.631834 8.234572 38 H 8.212176 10.453631 5.832907 3.492254 9.268706 39 H 6.728612 8.771601 4.891120 3.493352 7.593235 40 H 5.220522 7.287559 2.528619 5.642204 6.306274 41 H 4.167915 4.522647 4.901979 10.652691 4.554692 42 H 7.099211 6.197042 8.265849 14.878989 7.088140 43 H 6.702807 6.064639 7.450719 14.697982 6.955922 44 H 3.259630 3.959604 4.125646 11.026396 4.119403 45 H 2.522450 4.189428 2.829573 9.278794 3.752983 46 H 5.686209 6.973598 2.999825 9.655491 6.701910 47 H 6.661250 7.907731 3.481084 10.565247 7.754873 48 H 6.082873 6.901059 4.185478 11.339293 6.970048 11 12 13 14 15 11 C 0.000000 12 C 2.521734 0.000000 13 C 3.375364 1.553173 0.000000 14 C 4.782903 2.544625 1.565262 0.000000 15 C 5.865898 3.915835 2.561206 1.532920 0.000000 16 C 5.474652 2.999618 2.526949 1.504665 2.481514 17 C 7.280727 4.844941 4.827942 3.914150 4.664691 18 C 6.740776 4.442106 4.278612 3.670702 4.348387 19 C 10.464801 9.018118 8.929219 8.916761 9.274355 20 C 7.468568 5.424756 5.290890 4.934303 5.485641 21 C 8.471028 6.470427 6.537015 6.144786 6.772679 22 C 9.354740 7.548733 7.602519 7.343403 7.892185 23 C 9.346566 7.732514 7.632034 7.541069 7.944374 24 C 8.450428 6.886601 6.601982 6.601048 6.889277 25 C 7.468134 5.689605 5.347934 5.239678 5.577435 26 C 3.284038 2.514996 1.523346 2.533971 2.968681 27 C 3.703336 3.580901 2.533601 3.622854 3.649326 28 C 4.361945 4.721795 3.807311 4.767272 4.626841 29 C 4.667489 5.084792 4.351843 5.119151 5.045596 30 C 4.338459 4.399024 3.848723 4.413229 4.572212 31 C 3.651264 3.115442 2.561737 3.115344 3.556005 32 H 3.133253 4.461077 5.214125 6.638951 7.649270 33 H 1.080875 2.854858 3.580416 4.850230 5.871108 34 H 4.410429 2.664393 1.919289 2.465062 3.094167 35 H 4.881327 2.719361 2.167231 1.092923 2.150350 36 H 8.208337 5.805337 5.888100 4.950062 5.661992 37 H 8.719166 6.626459 6.831222 6.310226 7.045101 38 H 10.198092 8.410491 8.564216 8.272634 8.867919 39 H 8.692022 7.338053 6.941185 7.077436 7.234549 40 H 6.906405 5.198577 4.632263 4.619730 4.811551 41 H 4.002502 3.822818 2.727911 3.867709 3.824651 42 H 5.499686 6.132870 5.435843 6.169569 6.007194 43 H 4.988225 5.082541 4.698447 5.086544 5.276098 44 H 2.721893 1.090450 2.191375 2.808425 4.206978 45 H 3.301076 1.090513 2.176083 2.742258 4.194617 46 H 6.071198 4.240647 2.792109 2.170489 1.092593 47 H 6.816315 4.707734 3.511388 2.168286 1.092605 48 H 5.821352 4.220887 2.823904 2.173300 1.092851 16 17 18 19 20 16 C 0.000000 17 C 2.431909 0.000000 18 C 2.228478 1.370887 0.000000 19 C 7.733898 6.603033 5.693144 0.000000 20 C 3.596036 2.533569 1.468922 4.224293 0.000000 21 C 4.719060 3.024330 2.501126 3.714311 1.403267 22 C 5.975512 4.401534 3.771990 2.450055 2.423595 23 C 6.322346 5.199993 4.265238 1.427911 2.796382 24 C 5.544536 4.941941 3.763551 2.449457 2.424860 25 C 4.161914 3.762156 2.486493 3.713944 1.402897 26 C 3.864902 6.253886 5.755325 10.276433 6.759172 27 C 4.865266 7.228648 6.534797 10.484016 7.344051 28 C 6.118964 8.521661 7.885878 11.811566 8.720597 29 C 6.574826 8.994166 8.544417 12.876142 9.531600 30 C 5.875085 8.236719 7.969893 12.717123 9.095769 31 C 4.536269 6.878524 6.623237 11.486901 7.774861 32 H 6.807547 8.033651 7.151694 9.043053 7.269850 33 H 5.745068 7.682900 7.276231 11.366872 8.150665 34 H 2.401527 4.147449 3.135345 7.088934 3.755141 35 H 2.117754 4.261155 4.330005 9.794795 5.699837 36 H 3.490772 1.080825 2.215715 6.599757 2.938955 37 H 4.824836 2.737658 2.728847 4.579807 2.164161 38 H 6.861295 5.063301 4.644973 2.676000 3.406430 39 H 6.186903 5.880712 4.632758 2.675518 3.408081 40 H 3.787933 4.035367 2.689529 4.587598 2.154081 41 H 4.879088 7.115216 6.246171 9.706895 6.867004 42 H 7.638311 10.059844 9.619030 13.888811 10.599234 43 H 6.523956 8.806643 8.679827 13.621076 9.881286 44 H 3.409254 5.198927 5.062986 9.932822 6.186169 45 H 2.601159 4.002152 3.616111 8.189427 4.559991 46 H 2.767094 4.786947 4.189973 8.590005 5.093870 47 H 2.690808 4.470878 4.398384 9.453638 5.592869 48 H 3.436360 5.699759 5.404561 10.252678 6.532954 21 22 23 24 25 21 C 0.000000 22 C 1.384630 0.000000 23 C 2.409755 1.402777 0.000000 24 C 2.792979 2.431222 1.401693 0.000000 25 C 2.417562 2.791295 2.408652 1.385503 0.000000 26 C 8.036684 9.074797 9.019723 7.908211 6.699830 27 C 8.680437 9.583283 9.327100 8.101607 7.021070 28 C 10.061783 10.963441 10.679991 9.430580 8.375900 29 C 10.838843 11.840594 11.681795 10.485090 9.348197 30 C 10.338835 11.442069 11.446730 10.344149 9.116244 31 C 8.990713 10.118887 10.187482 9.139166 7.878496 32 H 8.062052 8.522305 8.246779 7.469583 6.949492 33 H 9.180608 10.148930 10.197846 9.284648 8.222242 34 H 5.082739 5.982072 5.834195 4.726543 3.530466 35 H 6.797878 8.067900 8.396199 7.544568 6.170545 36 H 2.927796 4.247644 5.268976 5.286556 4.290208 37 H 1.084765 2.132023 3.387882 3.877551 3.406031 38 H 2.145588 1.084528 2.161616 3.414075 3.875804 39 H 3.877721 3.414447 2.160795 1.084748 2.147388 40 H 3.399877 3.875429 3.391850 2.140900 1.084165 41 H 8.219198 9.006938 8.620665 7.344580 6.366169 42 H 11.914058 12.904078 12.714976 11.496819 10.382695 43 H 11.079960 12.235647 12.321834 11.263401 10.002287 44 H 7.155906 8.312921 8.617185 7.837068 6.601085 45 H 5.499651 6.596000 6.887262 6.168346 4.982709 46 H 6.447575 7.439406 7.322446 6.171731 4.939004 47 H 6.784697 7.946442 8.107832 7.151105 5.836468 48 H 7.835296 8.941807 8.945014 7.838151 6.554096 26 27 28 29 30 26 C 0.000000 27 C 1.395523 0.000000 28 C 2.408766 1.385821 0.000000 29 C 2.828573 2.429956 1.385764 0.000000 30 C 2.445134 2.786341 2.381283 1.390661 0.000000 31 C 1.396004 2.379913 2.722212 2.395874 1.385332 32 H 5.604491 5.575838 6.387095 7.155757 7.181040 33 H 3.135912 3.659327 4.066085 4.057371 3.583494 34 H 3.190697 3.609875 4.993860 5.874623 5.628763 35 H 2.778006 4.061373 5.020941 5.076980 4.117900 36 H 7.310259 8.306156 9.594537 10.038073 9.237279 37 H 8.346824 9.132944 10.503545 11.168414 10.543722 38 H 10.055349 10.609543 11.992995 12.842031 12.397850 39 H 8.125196 8.132658 9.404539 10.550106 10.551748 40 H 5.876704 6.081306 7.411594 8.430826 8.290016 41 H 2.148527 1.082906 2.146807 3.404713 3.869121 42 H 3.912646 3.407151 2.149659 1.084245 2.163357 43 H 3.412680 3.870159 3.378761 2.163111 1.084321 44 H 2.751813 3.999975 4.940822 5.001937 4.070379 45 H 3.459580 4.481358 5.707497 6.137272 5.438722 46 H 3.291205 3.626444 4.687831 5.375090 5.151563 47 H 3.979920 4.712097 5.608339 5.906652 5.336553 48 H 2.629289 3.181619 3.898287 4.172496 3.757272 31 32 33 34 35 31 C 0.000000 32 H 6.455777 0.000000 33 H 3.085760 4.164400 0.000000 34 H 4.427171 5.055237 4.981681 0.000000 35 H 2.841668 7.109120 4.745932 3.461107 0.000000 36 H 7.880527 8.849616 8.615115 5.190335 5.203950 37 H 9.170079 8.520474 9.364420 5.607105 6.810133 38 H 11.057450 9.284875 10.996309 7.003193 8.934145 39 H 9.426226 7.515405 9.551735 5.022971 8.083513 40 H 7.113271 6.568207 7.622363 2.758931 5.634162 41 H 3.369384 5.238889 4.228539 3.175447 4.541820 42 H 3.389472 7.932988 4.824992 6.929389 6.084362 43 H 2.136801 7.974763 4.089500 6.549476 4.587215 44 H 2.825859 5.156783 2.679054 3.640320 2.535372 45 H 4.112782 4.602693 3.786136 2.551433 3.009318 46 H 4.188259 7.454451 6.229430 2.695471 3.061075 47 H 4.366042 8.612485 6.785594 3.899745 2.503363 48 H 2.978677 7.872436 5.665377 3.771407 2.472580 36 37 38 39 40 36 H 0.000000 37 H 2.307750 0.000000 38 H 4.705631 2.454206 0.000000 39 H 6.300227 4.962274 4.310905 0.000000 40 H 4.764119 4.303640 4.959949 2.469379 0.000000 41 H 8.192259 8.781655 10.054145 7.275011 5.383250 42 H 11.100011 12.250550 13.911364 11.519077 9.444497 43 H 9.759484 11.203018 13.161367 11.522079 9.216134 44 H 6.093976 7.172953 9.122509 8.345953 6.153292 45 H 4.907898 5.603963 7.413283 6.732967 4.667282 46 H 5.795754 6.877502 8.461909 6.402413 4.066180 47 H 5.357989 6.961963 8.871313 7.574681 5.186743 48 H 6.694011 8.110135 9.928301 8.106840 5.721709 41 42 43 44 45 41 H 0.000000 42 H 4.290715 0.000000 43 H 4.953030 2.519602 0.000000 44 H 4.485004 6.002041 4.551401 0.000000 45 H 4.555814 7.196372 6.094342 1.769994 0.000000 46 H 3.492105 6.325661 5.979224 4.766057 4.443947 47 H 4.902879 6.816301 5.903209 4.886257 4.843297 48 H 3.577161 5.068202 4.440737 4.377659 4.737179 46 47 48 46 H 0.000000 47 H 1.775074 0.000000 48 H 1.776162 1.770142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2285247 0.0721115 0.0654532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5508659466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.029681 -0.002524 -0.000173 Rot= 1.000000 -0.000177 -0.000447 0.000870 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3066 2559. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2132 324. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74928694 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000481577 0.000917354 -0.000232109 2 9 -0.000770939 0.000580111 0.000587334 3 9 -0.001624593 0.000526567 0.000782537 4 8 -0.002592531 0.000486381 0.000368969 5 7 -0.000589382 -0.001668065 0.001392588 6 7 -0.000277557 -0.000863364 0.000396230 7 7 -0.001552216 -0.000485653 -0.000513515 8 7 -0.000520120 0.000931349 0.000651604 9 7 -0.000751005 0.000653319 -0.000758474 10 6 -0.001502513 0.000275748 -0.000900730 11 6 0.002442678 0.001821593 0.000322811 12 6 0.001712696 0.000015650 -0.000386493 13 6 0.000995630 -0.000267689 0.000324296 14 6 0.000723439 -0.000001407 0.000307706 15 6 -0.000148320 -0.000322544 0.000280010 16 6 0.000569719 -0.000696585 -0.000633597 17 6 -0.000038085 -0.000239404 -0.000085670 18 6 0.000479438 -0.000038203 -0.000245723 19 6 0.001178870 -0.001161162 0.001352137 20 6 0.000444622 -0.000049368 0.000129013 21 6 0.000606703 -0.000372862 -0.000887074 22 6 0.000333773 0.000021813 -0.001165217 23 6 0.000122193 0.000121451 0.000044720 24 6 -0.001215716 0.000406762 0.000753537 25 6 -0.000718593 0.000199487 0.000244575 26 6 0.000055747 -0.000120845 -0.000761325 27 6 -0.000238145 0.000020718 0.000322568 28 6 0.001652362 -0.000397319 -0.001028737 29 6 0.000028450 -0.000104753 0.000001689 30 6 0.000085499 -0.000109951 0.000207453 31 6 0.000780478 0.000077591 -0.000409868 32 1 -0.000203101 -0.000023335 -0.000136744 33 1 0.000186126 0.000017802 -0.000400587 34 1 0.001272485 -0.000484733 -0.000771205 35 1 -0.000230468 0.000370445 -0.000138512 36 1 0.000167451 -0.000083416 -0.000129019 37 1 -0.000171119 0.000236160 -0.000127411 38 1 0.000416829 -0.000172213 0.000077224 39 1 0.000062331 -0.000018259 0.000368429 40 1 -0.000308075 0.000303802 -0.000134481 41 1 -0.000032028 0.000217328 0.000215105 42 1 0.000201694 -0.000093484 0.000105610 43 1 -0.000153646 0.000012030 0.000132281 44 1 -0.000452291 0.000286369 -0.000601456 45 1 -0.000034224 -0.000375102 0.000787741 46 1 0.000150423 0.000201316 0.000018545 47 1 -0.000135330 -0.000360870 0.000063381 48 1 0.000071936 -0.000190560 0.000209856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592531 RMS 0.000675911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002594528 RMS 0.000490455 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= -4.01D-05 DEPred=-2.64D-04 R= 1.52D-01 Trust test= 1.52D-01 RLast= 2.45D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00242 0.00332 0.00461 0.00616 0.00816 Eigenvalues --- 0.01101 0.01177 0.01280 0.01498 0.01593 Eigenvalues --- 0.01703 0.01719 0.01767 0.01802 0.01847 Eigenvalues --- 0.02018 0.02080 0.02087 0.02141 0.02148 Eigenvalues --- 0.02181 0.02183 0.02186 0.02190 0.02213 Eigenvalues --- 0.02218 0.02221 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02355 0.02471 Eigenvalues --- 0.02484 0.02536 0.02564 0.04202 0.04508 Eigenvalues --- 0.04919 0.05377 0.05463 0.05569 0.05642 Eigenvalues --- 0.05902 0.06615 0.07263 0.09588 0.12601 Eigenvalues --- 0.15491 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16398 0.16486 Eigenvalues --- 0.17628 0.18767 0.20210 0.21908 0.22063 Eigenvalues --- 0.22308 0.22720 0.23227 0.23519 0.23698 Eigenvalues --- 0.23732 0.24319 0.24618 0.24933 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25158 Eigenvalues --- 0.26211 0.27356 0.28120 0.29165 0.29283 Eigenvalues --- 0.30528 0.31226 0.33511 0.34215 0.34430 Eigenvalues --- 0.34484 0.34563 0.34644 0.34686 0.35314 Eigenvalues --- 0.35406 0.35420 0.35453 0.35465 0.35503 Eigenvalues --- 0.35539 0.35678 0.35843 0.35870 0.35968 Eigenvalues --- 0.36176 0.39485 0.41162 0.41733 0.42469 Eigenvalues --- 0.42957 0.43071 0.44722 0.45513 0.46381 Eigenvalues --- 0.46745 0.46817 0.47005 0.47040 0.47660 Eigenvalues --- 0.47852 0.48141 0.48386 0.49400 0.52089 Eigenvalues --- 0.52284 0.53962 0.54440 0.56775 0.59718 Eigenvalues --- 0.63152 0.64143 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.88314395D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31560 0.23250 0.16663 0.28528 Iteration 1 RMS(Cart)= 0.05923631 RMS(Int)= 0.00029719 Iteration 2 RMS(Cart)= 0.00095761 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00012 0.00356 0.00000 0.00356 3.28136 R2 3.23586 0.00043 0.00169 0.00000 0.00169 3.23755 R3 2.55413 0.00109 0.00276 0.00000 0.00276 2.55688 R4 2.54177 -0.00187 -0.00563 0.00000 -0.00563 2.53615 R5 2.65423 -0.00116 -0.00529 0.00000 -0.00529 2.64894 R6 1.84925 -0.00072 -0.00459 0.00000 -0.00459 1.84466 R7 2.54947 -0.00100 -0.00048 0.00000 -0.00048 2.54900 R8 2.53796 0.00147 0.00367 0.00000 0.00367 2.54162 R9 2.73496 -0.00177 -0.00554 0.00000 -0.00554 2.72941 R10 2.49604 -0.00009 -0.00044 0.00000 -0.00044 2.49560 R11 2.56556 -0.00034 -0.00056 0.00000 -0.00056 2.56500 R12 2.50105 -0.00259 -0.00461 0.00000 -0.00461 2.49644 R13 2.46587 -0.00067 -0.00211 0.00000 -0.00211 2.46376 R14 2.60449 -0.00079 -0.00098 0.00000 -0.00098 2.60350 R15 2.19762 -0.00124 -0.00094 0.00000 -0.00094 2.19669 R16 2.04490 -0.00025 -0.00045 0.00000 -0.00045 2.04445 R17 2.04256 0.00018 0.00047 0.00000 0.00047 2.04303 R18 2.93507 -0.00082 -0.00028 0.00000 -0.00028 2.93479 R19 2.06065 0.00067 0.00126 0.00000 0.00126 2.06191 R20 2.06077 0.00086 0.00127 0.00000 0.00127 2.06204 R21 2.95792 -0.00087 -0.00121 0.00000 -0.00121 2.95670 R22 2.87871 0.00002 0.00063 0.00000 0.00063 2.87933 R23 2.89680 0.00018 -0.00022 0.00000 -0.00022 2.89658 R24 2.84340 -0.00105 -0.00188 0.00000 -0.00188 2.84153 R25 2.06532 0.00043 0.00112 0.00000 0.00112 2.06645 R26 2.06470 0.00001 -0.00033 0.00000 -0.00033 2.06437 R27 2.06472 0.00032 0.00047 0.00000 0.00047 2.06519 R28 2.06519 -0.00026 -0.00001 0.00000 -0.00001 2.06518 R29 2.59060 0.00012 0.00010 0.00000 0.00010 2.59070 R30 2.04246 -0.00018 -0.00033 0.00000 -0.00033 2.04213 R31 2.77586 -0.00013 -0.00010 0.00000 -0.00010 2.77576 R32 2.69836 0.00086 0.00143 0.00000 0.00143 2.69979 R33 2.65179 -0.00097 -0.00152 0.00000 -0.00152 2.65027 R34 2.65109 -0.00131 -0.00165 0.00000 -0.00165 2.64944 R35 2.61657 0.00022 -0.00023 0.00000 -0.00023 2.61634 R36 2.04991 0.00018 0.00061 0.00000 0.00061 2.05052 R37 2.65086 -0.00098 -0.00109 0.00000 -0.00109 2.64978 R38 2.04946 0.00001 0.00026 0.00000 0.00026 2.04972 R39 2.64882 -0.00073 -0.00112 0.00000 -0.00112 2.64769 R40 2.61822 0.00035 -0.00009 0.00000 -0.00009 2.61814 R41 2.04988 -0.00008 0.00014 0.00000 0.00014 2.05002 R42 2.04878 0.00009 0.00012 0.00000 0.00012 2.04890 R43 2.63716 -0.00048 -0.00052 0.00000 -0.00052 2.63664 R44 2.63806 -0.00004 -0.00035 0.00000 -0.00035 2.63771 R45 2.61882 0.00006 0.00067 0.00000 0.00067 2.61950 R46 2.04640 -0.00005 -0.00007 0.00000 -0.00007 2.04632 R47 2.61871 -0.00018 0.00051 0.00000 0.00051 2.61922 R48 2.62797 0.00022 -0.00015 0.00000 -0.00015 2.62782 R49 2.04893 -0.00010 -0.00005 0.00000 -0.00005 2.04888 R50 2.61790 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-0.00014 -0.00200 0.00000 -0.00200 2.13608 A75 2.06148 0.00009 0.00162 0.00000 0.00162 2.06310 A76 2.10310 -0.00027 -0.00334 0.00000 -0.00334 2.09976 A77 2.11860 0.00018 0.00173 0.00000 0.00173 2.12033 A78 2.08263 -0.00000 -0.00039 0.00000 -0.00039 2.08224 A79 2.11808 0.00020 0.00189 0.00000 0.00189 2.11997 A80 2.08247 -0.00019 -0.00150 0.00000 -0.00150 2.08097 A81 2.08181 0.00018 0.00102 0.00000 0.00102 2.08282 A82 2.05335 0.00005 -0.00050 0.00000 -0.00049 2.05285 A83 2.14803 -0.00023 -0.00052 0.00000 -0.00052 2.14750 A84 3.14065 0.00007 -0.00108 0.00000 -0.00108 3.13957 A85 3.14622 -0.00028 -0.00187 0.00000 -0.00187 3.14435 D1 0.00835 -0.00038 -0.00534 0.00000 -0.00534 0.00301 D2 3.11043 0.00004 0.00725 0.00000 0.00726 3.11769 D3 0.00174 0.00031 0.00322 0.00000 0.00322 0.00496 D4 -3.11699 0.00016 0.00457 0.00000 0.00457 -3.11243 D5 1.29454 -0.00018 -0.04874 0.00000 -0.04874 1.24580 D6 -0.81247 0.00077 -0.04880 0.00000 -0.04880 -0.86128 D7 -2.91088 -0.00011 -0.04848 0.00000 -0.04848 -2.95936 D8 0.00207 0.00006 0.00137 0.00000 0.00137 0.00344 D9 3.10616 0.00009 -0.00316 0.00000 -0.00317 3.10299 D10 -0.00388 -0.00001 -0.00109 0.00000 -0.00109 -0.00498 D11 -3.12676 -0.00019 -0.00746 0.00000 -0.00746 -3.13421 D12 -3.10396 -0.00003 0.00429 0.00000 0.00428 -3.09968 D13 0.05635 -0.00020 -0.00208 0.00000 -0.00208 0.05427 D14 -1.56517 -0.00005 -0.01562 0.00000 -0.01562 -1.58079 D15 2.56895 0.00009 -0.01399 0.00000 -0.01399 2.55496 D16 0.53110 -0.00007 -0.01665 0.00000 -0.01665 0.51445 D17 1.53080 -0.00001 -0.02140 0.00000 -0.02140 1.50940 D18 -0.61827 0.00012 -0.01976 0.00000 -0.01976 -0.63803 D19 -2.65612 -0.00004 -0.02243 0.00000 -0.02243 -2.67855 D20 0.00034 -0.00009 -0.00126 0.00000 -0.00126 -0.00092 D21 3.13274 0.00002 -0.00034 0.00000 -0.00034 3.13240 D22 -0.00257 0.00009 0.00064 0.00000 0.00064 -0.00193 D23 -3.13479 -0.00003 -0.00031 0.00000 -0.00031 -3.13510 D24 0.00376 -0.00004 0.00029 0.00000 0.00029 0.00406 D25 3.12577 0.00014 0.00695 0.00000 0.00695 3.13272 D26 -0.01607 0.00034 0.00591 0.00000 0.00591 -0.01016 D27 -3.11770 -0.00008 -0.00674 0.00000 -0.00673 -3.12443 D28 0.01767 -0.00010 -0.00339 0.00000 -0.00338 0.01428 D29 -3.13712 -0.00013 -0.00461 0.00000 -0.00460 3.14146 D30 0.93915 -0.00009 -0.02199 0.00000 -0.02199 0.91716 D31 3.05877 -0.00048 -0.02440 0.00000 -0.02440 3.03437 D32 -1.11239 0.00010 -0.02251 0.00000 -0.02251 -1.13490 D33 3.06844 0.00002 -0.01858 0.00000 -0.01858 3.04986 D34 -1.09512 -0.00037 -0.02099 0.00000 -0.02099 -1.11612 D35 1.01690 0.00021 -0.01910 0.00000 -0.01910 0.99780 D36 -1.12644 -0.00004 -0.01873 0.00000 -0.01873 -1.14517 D37 0.99318 -0.00044 -0.02115 0.00000 -0.02115 0.97204 D38 3.10521 0.00014 -0.01926 0.00000 -0.01926 3.08595 D39 -1.09847 0.00079 0.04520 0.00000 0.04520 -1.05327 D40 1.03616 0.00080 0.04126 0.00000 0.04126 1.07742 D41 3.10019 0.00026 0.04056 0.00000 0.04056 3.14075 D42 3.07403 0.00066 0.04307 0.00000 0.04307 3.11710 D43 -1.07452 0.00066 0.03913 0.00000 0.03913 -1.03539 D44 0.98951 0.00012 0.03843 0.00000 0.03843 1.02794 D45 0.96822 0.00075 0.04302 0.00000 0.04302 1.01124 D46 3.10285 0.00076 0.03909 0.00000 0.03908 -3.14126 D47 -1.11631 0.00022 0.03838 0.00000 0.03839 -1.07792 D48 -0.01637 -0.00009 -0.00561 0.00000 -0.00561 -0.02198 D49 3.13361 0.00014 0.00004 0.00000 0.00004 3.13365 D50 2.06207 0.00050 -0.00233 0.00000 -0.00233 2.05973 D51 -1.07114 0.00073 0.00331 0.00000 0.00332 -1.06782 D52 -2.11836 -0.00021 -0.00155 0.00000 -0.00155 -2.11991 D53 1.03163 0.00001 0.00410 0.00000 0.00410 1.03572 D54 1.01950 -0.00052 -0.01126 0.00000 -0.01126 1.00824 D55 3.11444 -0.00056 -0.01034 0.00000 -0.01034 3.10410 D56 -1.08150 -0.00036 -0.00681 0.00000 -0.00681 -1.08831 D57 -1.12742 0.00018 -0.00432 0.00000 -0.00433 -1.13174 D58 0.96752 0.00014 -0.00340 0.00000 -0.00340 0.96412 D59 3.05477 0.00034 0.00013 0.00000 0.00013 3.05489 D60 3.09485 0.00005 -0.00770 0.00000 -0.00770 3.08715 D61 -1.09339 0.00001 -0.00678 0.00000 -0.00678 -1.10017 D62 0.99385 0.00021 -0.00325 0.00000 -0.00325 0.99060 D63 2.38569 -0.00035 -0.00873 0.00000 -0.00873 2.37697 D64 -0.79946 0.00012 0.00511 0.00000 0.00511 -0.79435 D65 -1.74304 -0.00005 -0.01395 0.00000 -0.01395 -1.75699 D66 1.35499 0.00042 -0.00011 0.00000 -0.00011 1.35488 D67 0.32453 0.00012 -0.00873 0.00000 -0.00873 0.31580 D68 -2.86062 0.00060 0.00511 0.00000 0.00511 -2.85551 D69 -0.01106 -0.00019 -0.00068 0.00000 -0.00068 -0.01174 D70 -3.13844 -0.00014 0.00065 0.00000 0.00065 -3.13779 D71 3.10526 -0.00002 -0.00209 0.00000 -0.00209 3.10317 D72 -0.02212 0.00003 -0.00076 0.00000 -0.00076 -0.02288 D73 2.86568 0.00007 -0.00114 0.00000 -0.00114 2.86454 D74 -0.27620 0.00006 -0.00247 0.00000 -0.00247 -0.27866 D75 -0.29086 0.00003 -0.00253 0.00000 -0.00253 -0.29338 D76 2.85045 0.00002 -0.00385 0.00000 -0.00385 2.84660 D77 3.13201 -0.00003 -0.00294 0.00000 -0.00293 3.12908 D78 -0.02605 -0.00007 -0.00531 0.00000 -0.00531 -0.03135 D79 -0.00930 -0.00002 -0.00163 0.00000 -0.00162 -0.01092 D80 3.11583 -0.00006 -0.00399 0.00000 -0.00400 3.11183 D81 -3.13529 0.00003 0.00298 0.00000 0.00298 -3.13231 D82 -0.00381 0.00008 0.00447 0.00000 0.00447 0.00066 D83 0.00602 0.00002 0.00169 0.00000 0.00169 0.00771 D84 3.13750 0.00007 0.00317 0.00000 0.00317 3.14068 D85 0.00658 -0.00001 -0.00000 0.00000 -0.00000 0.00658 D86 3.13918 -0.00002 -0.00053 0.00000 -0.00053 3.13865 D87 -3.11878 0.00004 0.00237 0.00000 0.00237 -3.11642 D88 0.01382 0.00003 0.00184 0.00000 0.00184 0.01566 D89 3.13756 0.00003 0.00187 0.00000 0.00187 3.13943 D90 -0.00050 0.00003 0.00160 0.00000 0.00160 0.00110 D91 0.00496 0.00004 0.00236 0.00000 0.00236 0.00732 D92 -3.13311 0.00004 0.00209 0.00000 0.00209 -3.13101 D93 -3.14079 -0.00002 -0.00181 0.00000 -0.00181 3.14059 D94 0.00557 -0.00005 -0.00276 0.00000 -0.00276 0.00281 D95 -0.00272 -0.00003 -0.00154 0.00000 -0.00154 -0.00426 D96 -3.13955 -0.00005 -0.00249 0.00000 -0.00249 3.14114 D97 -0.00009 -0.00000 -0.00012 0.00000 -0.00012 -0.00021 D98 -3.13155 -0.00005 -0.00158 0.00000 -0.00158 -3.13313 D99 3.13673 0.00003 0.00083 0.00000 0.00083 3.13755 D100 0.00527 -0.00002 -0.00064 0.00000 -0.00064 0.00463 D101 -3.12884 0.00006 0.00259 0.00000 0.00259 -3.12625 D102 0.01594 0.00001 -0.00199 0.00000 -0.00199 0.01395 D103 0.00483 -0.00016 -0.00276 0.00000 -0.00276 0.00207 D104 -3.13358 -0.00021 -0.00733 0.00000 -0.00734 -3.14092 D105 -0.01056 0.00007 -0.00295 0.00000 -0.00295 -0.01351 D106 3.12905 -0.00006 -0.00340 0.00000 -0.00340 3.12565 D107 3.13915 0.00029 0.00253 0.00000 0.00253 -3.14151 D108 -0.00443 0.00016 0.00209 0.00000 0.00208 -0.00234 D109 3.13887 0.00007 0.00166 0.00000 0.00166 3.14053 D110 -0.00232 0.00005 0.00176 0.00000 0.00176 -0.00057 D111 -0.00593 0.00012 0.00628 0.00000 0.00628 0.00035 D112 3.13607 0.00010 0.00637 0.00000 0.00637 -3.14075 D113 3.14107 0.00005 0.00021 0.00000 0.00021 3.14128 D114 0.00148 -0.00004 -0.00123 0.00000 -0.00123 0.00025 D115 -0.00092 0.00007 0.00011 0.00000 0.00011 -0.00081 D116 -3.14052 -0.00003 -0.00132 0.00000 -0.00132 3.14134 D117 0.00143 -0.00007 -0.00084 0.00000 -0.00084 0.00059 D118 -3.13907 -0.00010 -0.00065 0.00000 -0.00065 -3.13972 D119 3.14101 0.00002 0.00061 0.00000 0.00060 -3.14157 D120 0.00050 -0.00001 0.00080 0.00000 0.00080 0.00131 D121 3.14095 -0.00017 -0.00072 0.00000 -0.00072 3.14022 D122 0.00130 -0.00005 -0.00028 0.00000 -0.00028 0.00102 D123 -0.00171 -0.00014 -0.00091 0.00000 -0.00091 -0.00262 D124 -3.14135 -0.00001 -0.00047 0.00000 -0.00047 3.14136 Item Value Threshold Converged? Maximum Force 0.002595 0.000002 NO RMS Force 0.000490 0.000001 NO Maximum Displacement 0.252012 0.000006 NO RMS Displacement 0.059415 0.000004 NO Predicted change in Energy=-1.906307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968761 7.947902 6.681942 2 9 0 -2.015070 10.797934 2.802749 3 9 0 2.376771 9.398602 -0.045645 4 8 0 1.081430 8.425143 4.463434 5 7 0 1.120505 11.192887 5.093855 6 7 0 2.116041 10.921563 5.962615 7 7 0 2.728426 12.578061 4.552588 8 7 0 -0.485562 7.380977 6.491220 9 7 0 3.761858 4.235033 11.990487 10 6 0 3.054405 11.776404 5.598269 11 6 0 1.503773 12.177287 4.261386 12 6 0 -0.106542 10.431296 5.115411 13 6 0 -0.055871 9.193547 4.178776 14 6 0 -1.352329 8.340041 4.375653 15 6 0 -1.366576 7.121674 3.445668 16 6 0 -1.471976 7.885407 5.803946 17 6 0 -2.188458 7.256053 8.041226 18 6 0 -0.865130 7.025607 7.767049 19 6 0 2.979611 4.712341 11.275278 20 6 0 0.122974 6.439271 8.682164 21 6 0 -0.117191 6.369059 10.062123 22 6 0 0.813540 5.801337 10.915525 23 6 0 2.015106 5.296658 10.398122 24 6 0 2.270868 5.369118 9.022473 25 6 0 1.330418 5.936030 8.177691 26 6 0 0.061716 9.652758 2.730710 27 6 0 1.179982 9.308488 1.970661 28 6 0 1.288737 9.745089 0.659539 29 6 0 0.316263 10.525016 0.053656 30 6 0 -0.804607 10.874371 0.798852 31 6 0 -0.911219 10.436790 2.108620 32 1 0 4.005477 11.827031 6.111447 33 1 0 0.865382 12.568856 3.481668 34 1 0 0.916885 8.000412 5.326803 35 1 0 -2.212997 8.974054 4.145316 36 1 0 -2.740478 7.039204 8.944585 37 1 0 -1.032231 6.776905 10.478987 38 1 0 0.620835 5.753623 11.981869 39 1 0 3.200961 4.978755 8.623238 40 1 0 1.522486 5.986200 7.111789 41 1 0 1.959585 8.700758 2.412796 42 1 0 0.436047 10.848110 -0.974348 43 1 0 -1.598216 11.481120 0.376983 44 1 0 -0.936063 11.085019 4.841414 45 1 0 -0.247634 10.104402 6.146876 46 1 0 -0.483896 6.502616 3.621790 47 1 0 -2.259695 6.517488 3.623492 48 1 0 -1.368940 7.436711 2.399217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907173 0.000000 3 F 8.714337 5.418463 0.000000 4 O 4.642584 4.239849 4.791380 0.000000 5 N 5.456560 3.903458 5.586781 2.838902 0.000000 6 N 5.934248 5.202511 6.203755 3.090320 1.348871 7 N 7.643982 5.360181 5.601461 4.468475 2.190225 8 N 2.554223 5.255455 7.415819 2.767248 4.366090 9 N 9.341695 12.683023 13.170018 9.022097 10.146527 10 C 7.218747 5.871279 6.161728 4.051103 2.082041 11 C 6.614405 4.051233 5.199397 3.781241 1.344969 12 C 4.100435 3.020813 5.819776 2.420951 1.444344 13 C 4.037624 2.882008 4.879090 1.401759 2.493711 14 C 2.843518 2.992405 5.880019 2.436829 3.843105 15 C 3.704473 3.787977 5.602349 2.954253 5.047462 16 C 1.736419 4.217221 7.163820 2.933968 4.261997 17 C 1.713237 6.325870 9.530442 4.985934 5.927471 18 C 2.540344 6.340117 8.785170 4.081871 5.334317 19 C 8.182341 11.565682 12.267345 7.986814 9.146788 20 C 3.979407 7.624742 9.487460 4.760253 6.038866 21 C 4.695724 8.712944 10.842737 6.083543 7.034550 22 C 6.069329 9.939021 11.641789 6.970337 7.940711 23 C 6.758551 10.207646 11.226264 6.773455 7.981296 24 C 6.291417 9.301949 9.923644 5.615949 7.118543 25 C 4.976729 7.982505 8.983736 4.478100 6.098250 26 C 5.263322 2.372689 3.623841 2.355671 3.012886 27 C 6.423351 3.622040 2.346468 2.646493 3.648128 28 C 7.591147 4.076392 1.342071 4.031731 4.667717 29 C 7.833714 3.614846 2.350395 4.943793 5.147471 30 C 6.917987 2.342364 3.607247 4.794269 4.717474 31 C 5.598510 1.353043 4.065657 3.682733 3.689338 32 H 8.000819 6.946475 6.816138 4.779000 3.124211 33 H 6.804089 3.448782 4.977624 4.263907 2.134836 34 H 4.115508 4.774236 5.740157 0.976155 3.207432 35 H 2.838774 2.273367 6.229797 3.354959 4.115238 36 H 2.448958 7.237155 10.610242 6.050498 6.854809 37 H 4.420286 8.721197 11.369366 6.585677 7.289364 38 H 6.766778 10.800431 12.689771 7.992249 8.790905 39 H 7.116876 9.744122 9.765442 5.802927 7.443137 40 H 4.919791 7.364435 7.975158 3.627224 5.598503 41 H 6.563611 4.510885 2.589395 2.247717 3.755375 42 H 8.866945 4.502994 2.594218 5.988051 6.116407 43 H 7.356258 2.554378 4.507329 5.763556 5.451917 44 H 4.166643 2.324398 6.140213 3.359776 2.074810 45 H 3.513021 3.845517 6.762615 2.724023 2.040946 46 H 4.198564 4.633042 5.479072 2.618152 5.171046 47 H 3.450070 4.365281 6.577248 3.937990 5.953745 48 H 4.600270 3.446467 4.884333 3.352954 5.250454 6 7 8 9 10 6 N 0.000000 7 N 2.259907 0.000000 8 N 4.425326 6.410748 0.000000 9 N 9.151700 11.224813 7.627547 0.000000 10 C 1.320617 1.357338 5.713887 9.911266 0.000000 11 C 2.201340 1.321058 5.651035 11.310055 2.086247 12 C 2.428578 3.600334 3.367633 10.031194 3.469013 13 C 3.299291 4.398520 2.969418 10.009232 4.284849 14 C 4.605681 5.885973 2.479256 10.049462 5.720375 15 C 5.736096 6.911329 3.181008 10.375329 6.770914 16 C 4.702902 6.421080 1.303766 8.887717 5.972461 17 C 6.023729 8.041773 2.306075 7.754320 7.340929 18 C 5.227029 7.353648 1.377715 6.858115 6.529658 19 C 8.217333 10.350227 6.481994 1.162436 9.062836 20 C 5.608850 7.843884 2.461171 5.389354 6.825590 21 C 6.520627 8.775204 3.729749 4.829044 7.695738 22 C 7.241860 9.490929 4.874156 3.507339 8.306389 23 C 7.164039 9.364717 5.085431 2.591103 8.130549 24 C 6.341635 8.494591 4.248850 3.509744 7.307011 25 C 5.511742 7.694957 2.868770 4.831429 6.613283 26 C 4.034269 4.357519 4.427407 11.348403 4.657140 27 C 4.406122 4.444562 5.188910 11.524015 4.771122 28 C 5.494647 5.025363 6.538017 12.840071 5.624490 29 C 6.189689 5.502174 7.209031 13.925657 6.309210 30 C 5.932695 5.429127 6.686452 13.790798 6.224150 31 C 4.924692 4.879041 5.359697 12.567844 5.449623 32 H 2.100474 2.150569 6.330961 9.605253 1.081874 33 H 3.229988 2.148927 6.147889 12.257331 3.146396 34 H 3.221079 4.983569 1.925208 8.165576 4.347505 35 H 5.082906 6.129632 3.320420 10.940928 6.140828 36 H 6.895697 8.937420 3.349695 7.708519 8.198754 37 H 6.891112 9.105941 4.070140 5.632853 8.094257 38 H 8.073082 10.305780 5.832634 3.488870 9.107497 39 H 6.600979 8.633825 4.889440 3.493722 7.441770 40 H 5.102030 7.173314 2.522453 5.646509 6.177700 41 H 4.190187 4.494809 4.934988 10.720216 4.561301 42 H 7.137873 6.228543 8.282818 14.929191 7.135603 43 H 6.731129 6.112184 7.445338 14.700667 6.999708 44 H 3.255634 3.967502 4.079797 10.959106 4.120034 45 H 2.507721 4.185412 2.755399 9.201809 3.741661 46 H 5.636153 6.935159 3.000858 9.654193 6.651231 47 H 6.634338 7.904120 3.480952 10.558186 7.732762 48 H 6.081701 6.918012 4.186639 11.338795 6.973725 11 12 13 14 15 11 C 0.000000 12 C 2.524075 0.000000 13 C 3.367791 1.553022 0.000000 14 C 4.784855 2.544126 1.564621 0.000000 15 C 5.870564 3.915268 2.558916 1.532806 0.000000 16 C 5.445623 2.969856 2.521460 1.503671 2.481103 17 C 7.220686 4.793427 4.818749 3.912872 4.670408 18 C 6.666422 4.382392 4.269727 3.669696 4.351438 19 C 10.348825 8.954035 8.925003 8.918000 9.273457 20 C 7.373921 5.358234 5.281906 4.933101 5.486832 21 C 8.367292 6.400925 6.526505 6.143800 6.775314 22 C 9.241576 7.478261 7.592546 7.342065 7.892715 23 C 9.233853 7.666351 7.625939 7.541348 7.943744 24 C 8.343113 6.822232 6.595557 6.599005 6.884998 25 C 7.370263 5.625818 5.340836 5.237546 5.574188 26 C 3.285687 2.514205 1.523678 2.535466 2.992920 27 C 3.685413 3.578448 2.533044 3.624152 3.666437 28 C 4.351452 4.719373 3.807518 4.770629 4.657843 29 C 4.673882 5.080247 4.350621 5.122302 5.091211 30 C 4.360660 4.395031 3.848332 4.417730 4.626465 31 C 3.673679 3.112608 2.561800 3.119354 3.603476 32 H 3.131123 4.455206 5.212006 6.624060 7.622711 33 H 1.081124 2.860579 3.567546 4.858017 5.886827 34 H 4.350383 2.645994 1.920362 2.483821 3.086267 35 H 4.908009 2.738940 2.168523 1.093516 2.153427 36 H 8.145300 5.753824 5.878882 4.949169 5.668554 37 H 8.617076 6.555870 6.818072 6.308450 7.049698 38 H 10.082108 8.340141 8.554489 8.272693 8.870631 39 H 8.586330 7.278367 6.937194 7.076204 7.229227 40 H 6.815769 5.137912 4.623943 4.614279 4.803793 41 H 3.963749 3.816774 2.724625 3.866743 3.824091 42 H 5.506329 6.128075 5.434542 6.173428 6.055767 43 H 5.019519 5.077393 4.697387 5.090795 5.336220 44 H 2.735376 1.091116 2.188949 2.815158 4.223926 45 H 3.304444 1.091186 2.177120 2.733231 4.176748 46 H 6.046635 4.219932 2.781105 2.167630 1.092418 47 H 6.826707 4.709542 3.510908 2.170428 1.092851 48 H 5.847496 4.235433 2.824438 2.173150 1.092846 16 17 18 19 20 16 C 0.000000 17 C 2.432048 0.000000 18 C 2.227396 1.370940 0.000000 19 C 7.734367 6.605944 5.695691 0.000000 20 C 3.594344 2.533901 1.468868 4.226925 0.000000 21 C 4.718774 3.026703 2.501566 3.715728 1.402461 22 C 5.974543 4.403383 3.772223 2.450958 2.423167 23 C 6.322010 5.202320 4.267032 1.428670 2.798256 24 C 5.540713 4.940542 3.762250 2.451286 2.423734 25 C 4.157901 3.760794 2.485203 3.716489 1.402022 26 C 3.862709 6.245723 5.755491 10.292301 6.763879 27 C 4.873614 7.239520 6.556839 10.532764 7.375225 28 C 6.127388 8.530856 7.908946 11.869352 8.754996 29 C 6.575042 8.986714 8.552075 12.915316 9.548917 30 C 5.867730 8.213359 7.960680 12.729745 9.092697 31 C 4.525421 6.851587 6.607277 11.486317 7.762808 32 H 6.755254 7.936166 7.036867 8.850783 7.121122 33 H 5.726335 7.638154 7.217117 11.266550 8.072679 34 H 2.438759 4.191100 3.174999 7.102858 3.784957 35 H 2.117857 4.257963 4.327833 9.796005 5.697796 36 H 3.491242 1.080651 2.214432 6.600442 2.937371 37 H 4.824745 2.740278 2.728440 4.581635 2.162653 38 H 6.862295 5.067355 4.646584 2.673455 3.406763 39 H 6.183313 5.879682 4.632036 2.674563 3.407430 40 H 3.779450 4.030818 2.685227 4.591358 2.151740 41 H 4.892883 7.139514 6.281175 9.771975 6.913207 42 H 7.639596 10.053432 9.628947 13.934515 10.619986 43 H 6.511299 8.771556 8.660374 13.621515 9.867054 44 H 3.383961 5.144733 5.004318 9.866009 6.120123 45 H 2.557450 3.932996 3.533446 8.111099 4.471937 46 H 2.765903 4.796313 4.195478 8.589344 5.097028 47 H 2.691855 4.479613 4.401371 9.447682 5.592262 48 H 3.435713 5.704079 5.407074 10.252635 6.534227 21 22 23 24 25 21 C 0.000000 22 C 1.384508 0.000000 23 C 2.410317 1.402201 0.000000 24 C 2.789907 2.427811 1.401098 0.000000 25 C 2.415403 2.789451 2.409960 1.385457 0.000000 26 C 8.035191 9.076886 9.032195 7.925667 6.715152 27 C 8.706013 9.614831 9.370929 8.150872 7.065644 28 C 10.088746 10.998374 10.731083 9.489592 8.428124 29 C 10.845703 11.854983 11.714511 10.528221 9.385480 30 C 10.323690 11.432460 11.454591 10.363122 9.131966 31 C 8.968563 10.100682 10.183328 9.143759 7.881332 32 H 7.898968 8.341260 8.061199 7.292981 6.791848 33 H 9.094247 10.053071 10.101686 9.193048 8.140225 34 H 5.114086 6.006698 5.851038 4.734443 3.544043 35 H 6.796102 8.066088 8.396289 7.542365 6.168097 36 H 2.929099 4.248289 5.269233 5.282883 4.286877 37 H 1.085087 2.132878 3.388796 3.874760 3.403696 38 H 2.146827 1.084667 2.158950 3.410056 3.874088 39 H 3.874722 3.410425 2.158130 1.084824 2.147980 40 H 3.396998 3.873653 3.393837 2.142797 1.084230 41 H 8.262083 9.056293 8.680806 7.408410 6.424451 42 H 11.923576 12.922132 12.753239 11.546529 10.425365 43 H 11.051178 12.212180 12.317747 11.272571 10.008794 44 H 7.082841 8.238521 8.549359 7.774136 6.540625 45 H 5.412851 6.510182 6.804960 6.085624 4.897936 46 H 6.452147 7.441351 7.322433 6.167732 4.936495 47 H 6.787366 7.945526 8.103083 7.140991 5.828184 48 H 7.837531 8.942324 8.945058 7.835219 6.552048 26 27 28 29 30 26 C 0.000000 27 C 1.395248 0.000000 28 C 2.409120 1.386178 0.000000 29 C 2.827057 2.429168 1.386032 0.000000 30 C 2.444367 2.786345 2.382598 1.390581 0.000000 31 C 1.395817 2.380173 2.723618 2.395282 1.385041 32 H 5.631172 5.610043 6.437272 7.211267 7.229671 33 H 3.116640 3.607231 4.014637 4.028658 3.585756 34 H 3.193941 3.611644 4.996552 5.877112 5.632541 35 H 2.763344 4.043919 5.000728 5.054139 4.097999 36 H 7.300356 8.315965 9.601999 10.027122 9.209184 37 H 8.336849 9.148465 10.517537 11.160390 10.514089 38 H 10.054840 10.638327 12.023854 12.850729 12.381996 39 H 8.150033 8.190709 9.476024 10.607555 10.584133 40 H 5.896723 6.130750 7.470971 8.477798 8.316415 41 H 2.146923 1.082866 2.148156 3.404991 3.869130 42 H 3.911067 3.405430 2.147864 1.084219 2.164289 43 H 3.411497 3.870210 3.380553 2.164234 1.084405 44 H 2.738979 3.984336 4.922726 4.980417 4.050181 45 H 3.459750 4.484678 5.709677 6.133696 5.431799 46 H 3.318902 3.656178 4.736115 5.436132 5.213835 47 H 4.001990 4.727887 5.638599 5.953114 5.392430 48 H 2.658482 3.191271 3.926618 4.228379 3.833685 31 32 33 34 35 31 C 0.000000 32 H 6.490709 0.000000 33 H 3.096334 4.162480 0.000000 34 H 4.431095 4.979767 4.927257 0.000000 35 H 2.825305 7.118607 4.779064 3.484258 0.000000 36 H 7.849853 8.744020 8.568707 5.233409 5.201429 37 H 9.136325 8.364071 9.279554 5.642785 6.807133 38 H 11.034504 9.099668 10.897735 7.030335 8.933831 39 H 9.441420 7.338612 9.460460 5.021344 8.082397 40 H 7.124771 6.425048 7.545921 2.758619 5.628594 41 H 3.368656 5.257307 4.159562 3.173191 4.526230 42 H 3.389544 7.994223 4.795975 6.931457 6.061393 43 H 2.135686 8.025279 4.109934 6.552997 4.567676 44 H 2.808733 5.155811 2.701090 3.630953 2.563452 45 H 4.105891 4.588863 3.796798 2.540747 3.024331 46 H 4.236745 7.396098 6.216064 2.666955 3.061353 47 H 4.412952 8.581000 6.812142 3.897563 2.511812 48 H 3.048676 7.870192 5.701123 3.756796 2.474817 36 37 38 39 40 36 H 0.000000 37 H 2.311125 0.000000 38 H 4.709165 2.457313 0.000000 39 H 6.296778 4.959543 4.305564 0.000000 40 H 4.758238 4.299979 4.958301 2.473196 0.000000 41 H 8.216789 8.815646 10.101733 7.346013 5.444300 42 H 11.089784 12.243751 13.923057 11.584806 9.497585 43 H 9.717982 11.157977 13.130186 11.546149 9.235287 44 H 6.038257 7.095867 9.046205 8.288765 6.098937 45 H 4.841166 5.518606 7.330120 6.655631 4.585190 46 H 5.806225 6.884553 8.465952 6.396468 4.058614 47 H 5.368182 6.969346 8.873749 7.562005 5.172560 48 H 6.699326 8.113655 9.930721 8.103331 5.716000 41 42 43 44 45 41 H 0.000000 42 H 4.290109 0.000000 43 H 4.953069 2.522900 0.000000 44 H 4.468519 5.980125 4.530616 0.000000 45 H 4.559099 7.192521 6.083674 1.771942 0.000000 46 H 3.502012 6.391721 6.046154 4.763440 4.405081 47 H 4.902527 6.867419 5.967831 4.908939 4.825123 48 H 3.560488 5.126067 4.527608 4.411560 4.734854 46 47 48 46 H 0.000000 47 H 1.775862 0.000000 48 H 1.774971 1.771233 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2309346 0.0724904 0.0654802 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7081157008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000855 0.004154 -0.003173 Rot= 1.000000 -0.000032 -0.000061 -0.000196 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1362 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 951. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2854 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74946730 A.U. after 10 cycles NFock= 10 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 0.000244188 0.000193028 -0.000055383 2 9 0.000165541 0.000187130 0.000020990 3 9 0.000243610 -0.000086776 -0.000142395 4 8 0.000257556 0.000412312 0.000223950 5 7 0.000763739 0.000011896 0.000317359 6 7 -0.000073212 -0.000425625 0.000181708 7 7 0.000196571 0.000223289 -0.000152743 8 7 0.000337080 0.000217291 -0.000034762 9 7 -0.000010273 0.000102808 -0.000114017 10 6 -0.000676233 0.000136519 -0.000377435 11 6 -0.000233880 -0.000057383 0.000264479 12 6 0.000060624 -0.000270837 -0.000305350 13 6 -0.000540747 0.000083193 -0.000125436 14 6 0.000371177 0.000150169 0.000156565 15 6 0.000031300 -0.000038090 0.000079661 16 6 -0.000721608 -0.000062314 -0.000064741 17 6 0.000004512 -0.000104082 -0.000148471 18 6 0.000211703 -0.000007667 -0.000014832 19 6 0.000053761 -0.000211235 0.000259053 20 6 0.000152469 -0.000043533 -0.000036894 21 6 0.000023892 -0.000008452 -0.000242241 22 6 0.000239494 -0.000091949 -0.000078781 23 6 -0.000086405 0.000109363 -0.000064909 24 6 -0.000027274 -0.000016865 0.000199937 25 6 -0.000318680 0.000147449 0.000047712 26 6 -0.000090155 -0.000271024 -0.000136474 27 6 0.000071285 0.000050116 0.000098289 28 6 -0.000485349 0.000219044 0.000283095 29 6 0.000278138 -0.000128604 -0.000169703 30 6 -0.000033565 -0.000045253 0.000128525 31 6 -0.000145511 0.000161516 0.000031105 32 1 -0.000053911 -0.000022555 -0.000024838 33 1 0.000080125 0.000040925 -0.000080626 34 1 -0.000120897 -0.000573409 0.000146728 35 1 0.000050495 0.000026482 0.000004282 36 1 -0.000037461 0.000023183 -0.000061423 37 1 -0.000015825 0.000002881 -0.000023553 38 1 0.000044795 -0.000015828 -0.000021132 39 1 -0.000034716 0.000014548 0.000050942 40 1 -0.000015176 0.000023776 -0.000022308 41 1 0.000005647 -0.000006877 -0.000027940 42 1 -0.000040330 0.000012692 0.000039420 43 1 0.000000327 0.000002441 -0.000013106 44 1 -0.000026893 0.000165643 -0.000199064 45 1 -0.000065344 -0.000066726 0.000133970 46 1 0.000005819 -0.000044289 -0.000014306 47 1 -0.000035652 -0.000073113 0.000022186 48 1 -0.000004751 -0.000045208 0.000062906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763739 RMS 0.000194003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769672 RMS 0.000158823 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.80D-04 DEPred=-1.91D-04 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 4.2426D-01 5.2358D-01 Trust test= 9.46D-01 RLast= 1.75D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00505 0.00704 0.00846 Eigenvalues --- 0.01110 0.01177 0.01297 0.01491 0.01646 Eigenvalues --- 0.01704 0.01721 0.01758 0.01802 0.01941 Eigenvalues --- 0.02014 0.02080 0.02087 0.02141 0.02149 Eigenvalues --- 0.02181 0.02183 0.02185 0.02189 0.02213 Eigenvalues --- 0.02218 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02280 0.02355 0.02479 Eigenvalues --- 0.02495 0.02532 0.02561 0.04209 0.04508 Eigenvalues --- 0.04929 0.05388 0.05461 0.05595 0.05629 Eigenvalues --- 0.05902 0.06725 0.07257 0.09575 0.12686 Eigenvalues --- 0.15652 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16037 0.16418 0.16574 Eigenvalues --- 0.17507 0.18741 0.20118 0.21901 0.22031 Eigenvalues --- 0.22340 0.22807 0.23175 0.23510 0.23708 Eigenvalues --- 0.23758 0.24253 0.24623 0.24868 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25116 Eigenvalues --- 0.26032 0.26327 0.27437 0.29175 0.29576 Eigenvalues --- 0.30691 0.30890 0.33457 0.34241 0.34433 Eigenvalues --- 0.34491 0.34562 0.34615 0.34655 0.35335 Eigenvalues --- 0.35412 0.35419 0.35454 0.35477 0.35501 Eigenvalues --- 0.35618 0.35724 0.35834 0.35853 0.35956 Eigenvalues --- 0.36782 0.39327 0.41081 0.41731 0.42454 Eigenvalues --- 0.42962 0.43086 0.45013 0.45513 0.45926 Eigenvalues --- 0.46743 0.46779 0.47006 0.47071 0.47638 Eigenvalues --- 0.47819 0.48133 0.48216 0.49318 0.52227 Eigenvalues --- 0.52292 0.53968 0.54427 0.56936 0.59355 Eigenvalues --- 0.62631 0.63809 1.26726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-8.24946077D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.62616 -0.46239 -0.21852 -0.69293 Iteration 1 RMS(Cart)= 0.02227742 RMS(Int)= 0.00011785 Iteration 2 RMS(Cart)= 0.00018782 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28136 -0.00037 -0.00022 -0.00267 -0.00289 3.27847 R2 3.23755 0.00004 -0.00031 0.00018 -0.00013 3.23742 R3 2.55688 -0.00007 -0.00038 -0.00058 -0.00096 2.55592 R4 2.53615 0.00029 0.00072 0.00146 0.00217 2.53832 R5 2.64894 0.00027 0.00066 0.00127 0.00193 2.65087 R6 1.84466 0.00040 0.00035 0.00262 0.00297 1.84764 R7 2.54900 -0.00035 0.00033 -0.00146 -0.00113 2.54787 R8 2.54162 -0.00004 -0.00064 -0.00025 -0.00089 2.54073 R9 2.72941 -0.00005 0.00073 0.00063 0.00136 2.73077 R10 2.49560 0.00004 0.00007 0.00007 0.00014 2.49574 R11 2.56500 -0.00006 0.00010 -0.00003 0.00006 2.56506 R12 2.49644 -0.00023 0.00089 -0.00059 0.00030 2.49674 R13 2.46376 0.00009 0.00017 0.00091 0.00108 2.46484 R14 2.60350 -0.00021 0.00013 -0.00018 -0.00005 2.60345 R15 2.19669 -0.00012 0.00015 -0.00001 0.00014 2.19683 R16 2.04445 -0.00006 0.00015 -0.00039 -0.00024 2.04421 R17 2.04303 0.00003 -0.00005 -0.00005 -0.00010 2.04293 R18 2.93479 -0.00036 -0.00003 -0.00125 -0.00128 2.93350 R19 2.06191 0.00017 -0.00023 0.00036 0.00013 2.06204 R20 2.06204 0.00015 -0.00012 0.00011 -0.00001 2.06203 R21 2.95670 -0.00054 -0.00036 -0.00107 -0.00143 2.95528 R22 2.87933 -0.00008 0.00025 -0.00178 -0.00153 2.87780 R23 2.89658 0.00007 0.00000 0.00022 0.00023 2.89681 R24 2.84153 -0.00049 -0.00004 -0.00034 -0.00037 2.84115 R25 2.06645 -0.00003 -0.00019 -0.00002 -0.00021 2.06624 R26 2.06437 0.00003 0.00007 0.00005 0.00012 2.06449 R27 2.06519 0.00007 -0.00012 0.00030 0.00018 2.06537 R28 2.06518 -0.00007 0.00001 -0.00021 -0.00019 2.06499 R29 2.59070 0.00012 0.00006 -0.00006 -0.00000 2.59070 R30 2.04213 -0.00004 0.00009 -0.00018 -0.00010 2.04204 R31 2.77576 -0.00003 -0.00005 0.00013 0.00008 2.77584 R32 2.69979 0.00016 -0.00028 0.00039 0.00011 2.69991 R33 2.65027 -0.00018 0.00029 -0.00043 -0.00014 2.65013 R34 2.64944 -0.00031 0.00035 -0.00075 -0.00040 2.64903 R35 2.61634 0.00014 -0.00003 0.00049 0.00046 2.61680 R36 2.05052 0.00001 -0.00009 -0.00006 -0.00015 2.05037 R37 2.64978 -0.00026 0.00029 -0.00082 -0.00053 2.64924 R38 2.04972 -0.00003 -0.00002 -0.00018 -0.00020 2.04952 R39 2.64769 -0.00014 0.00024 -0.00038 -0.00014 2.64755 R40 2.61814 0.00017 -0.00007 0.00060 0.00053 2.61867 R41 2.05002 -0.00005 0.00002 -0.00028 -0.00027 2.04975 R42 2.04890 0.00002 -0.00000 0.00002 0.00001 2.04891 R43 2.63664 -0.00011 0.00017 -0.00051 -0.00034 2.63630 R44 2.63771 0.00010 0.00003 0.00025 0.00028 2.63799 R45 2.61950 -0.00010 -0.00003 -0.00051 -0.00055 2.61895 R46 2.04632 -0.00000 -0.00002 0.00013 0.00011 2.04643 R47 2.61922 -0.00017 -0.00003 -0.00049 -0.00052 2.61870 R48 2.62782 0.00011 -0.00003 0.00043 0.00040 2.62822 R49 2.04888 -0.00004 0.00003 -0.00016 -0.00013 2.04875 R50 2.61735 -0.00003 0.00008 0.00006 0.00013 2.61748 R51 2.04923 0.00001 -0.00003 0.00000 -0.00002 2.04921 A1 1.56483 -0.00018 0.00010 -0.00018 -0.00008 1.56475 A2 1.85601 0.00026 -0.00109 -0.00142 -0.00251 1.85349 A3 1.91299 0.00033 -0.00032 0.00297 0.00265 1.91563 A4 2.10754 0.00016 0.00088 0.00055 0.00143 2.10896 A5 2.26174 -0.00049 -0.00054 -0.00334 -0.00390 2.25784 A6 1.78905 -0.00052 0.00098 -0.00514 -0.00415 1.78490 A7 1.78573 -0.00038 0.00063 -0.00403 -0.00340 1.78233 A8 1.96007 -0.00009 -0.00041 0.00074 0.00034 1.96041 A9 2.00888 0.00051 -0.00113 0.00557 0.00445 2.01332 A10 2.12242 -0.00027 0.00055 -0.00306 -0.00251 2.11991 A11 2.15186 -0.00024 0.00058 -0.00251 -0.00193 2.14993 A12 1.92813 0.00005 -0.00016 0.00062 0.00045 1.92858 A13 2.14506 0.00008 -0.00017 0.00109 0.00090 2.14596 A14 2.20992 -0.00013 0.00036 -0.00173 -0.00138 2.20854 A15 1.96441 0.00027 -0.00040 0.00243 0.00203 1.96644 A16 1.90309 -0.00018 -0.00049 -0.00254 -0.00302 1.90006 A17 1.85659 -0.00001 0.00081 -0.00045 0.00036 1.85695 A18 1.92929 -0.00004 0.00034 0.00099 0.00133 1.93061 A19 1.91299 -0.00013 0.00012 -0.00148 -0.00136 1.91163 A20 1.89500 0.00008 -0.00037 0.00096 0.00059 1.89559 A21 1.91866 0.00012 -0.00037 -0.00142 -0.00179 1.91687 A22 1.92591 -0.00021 -0.00081 0.00154 0.00072 1.92663 A23 1.87087 0.00002 0.00084 -0.00071 0.00014 1.87101 A24 1.90905 -0.00018 -0.00048 -0.00048 -0.00096 1.90808 A25 1.91292 -0.00011 0.00012 0.00108 0.00120 1.91412 A26 1.92617 0.00037 0.00073 -0.00002 0.00072 1.92688 A27 1.94438 0.00038 0.00017 0.00125 0.00141 1.94579 A28 1.92878 -0.00059 -0.00117 -0.00098 -0.00215 1.92663 A29 1.88534 0.00008 0.00057 -0.00008 0.00049 1.88583 A30 1.91266 0.00003 0.00014 -0.00118 -0.00107 1.91159 A31 1.90259 -0.00009 0.00002 0.00028 0.00030 1.90289 A32 1.88889 0.00019 0.00033 0.00074 0.00107 1.88996 A33 1.92315 0.00004 0.00045 0.00063 0.00108 1.92423 A34 1.92657 0.00001 -0.00048 0.00007 -0.00041 1.92616 A35 1.93034 0.00003 0.00012 -0.00018 -0.00007 1.93027 A36 1.89738 -0.00004 -0.00015 -0.00046 -0.00061 1.89677 A37 1.89598 -0.00003 0.00028 0.00006 0.00033 1.89631 A38 1.88958 -0.00001 -0.00020 -0.00014 -0.00035 1.88923 A39 1.98183 0.00026 0.00020 0.00014 0.00032 1.98215 A40 2.13885 0.00051 0.00055 0.00280 0.00331 2.14217 A41 2.16217 -0.00077 -0.00064 -0.00294 -0.00361 2.15856 A42 1.92713 0.00014 -0.00012 0.00099 0.00086 1.92799 A43 2.10786 -0.00014 -0.00021 -0.00118 -0.00140 2.10646 A44 2.24789 -0.00000 0.00035 0.00029 0.00064 2.24853 A45 1.99082 -0.00013 0.00025 -0.00172 -0.00147 1.98934 A46 2.08813 0.00001 -0.00009 0.00105 0.00097 2.08910 A47 2.20413 0.00012 -0.00016 0.00067 0.00051 2.20465 A48 2.11507 0.00004 -0.00021 -0.00030 -0.00052 2.11455 A49 2.09260 0.00003 -0.00005 0.00081 0.00076 2.09336 A50 2.07551 -0.00007 0.00026 -0.00050 -0.00024 2.07527 A51 2.10821 0.00006 -0.00015 0.00038 0.00023 2.10843 A52 2.09856 -0.00006 0.00032 -0.00031 0.00001 2.09857 A53 2.07627 -0.00000 -0.00016 -0.00008 -0.00023 2.07603 A54 2.09001 0.00005 -0.00029 0.00010 -0.00019 2.08983 A55 2.09970 0.00002 -0.00033 0.00003 -0.00030 2.09940 A56 2.09344 -0.00007 0.00062 -0.00014 0.00048 2.09392 A57 2.09343 0.00004 -0.00022 0.00022 0.00000 2.09343 A58 2.09524 0.00009 -0.00039 0.00016 -0.00023 2.09501 A59 2.09451 -0.00013 0.00060 -0.00038 0.00023 2.09474 A60 2.08970 0.00009 -0.00045 0.00022 -0.00023 2.08947 A61 2.09351 -0.00008 0.00060 -0.00018 0.00042 2.09393 A62 2.09998 -0.00001 -0.00015 -0.00004 -0.00019 2.09978 A63 2.10839 0.00001 0.00003 0.00018 0.00021 2.10860 A64 2.08253 -0.00003 0.00036 0.00027 0.00064 2.08317 A65 2.09224 0.00002 -0.00039 -0.00046 -0.00085 2.09138 A66 2.10041 -0.00016 0.00039 -0.00119 -0.00082 2.09959 A67 2.14012 0.00012 -0.00010 0.00056 0.00044 2.14056 A68 2.04258 0.00004 -0.00025 0.00058 0.00033 2.04291 A69 2.09487 -0.00003 0.00002 -0.00054 -0.00053 2.09434 A70 2.08643 0.00004 0.00029 0.00060 0.00088 2.08731 A71 2.10189 -0.00001 -0.00029 -0.00006 -0.00036 2.10153 A72 2.07063 -0.00008 -0.00028 -0.00076 -0.00104 2.06960 A73 2.07647 -0.00004 0.00006 -0.00011 -0.00005 2.07643 A74 2.13608 0.00012 0.00022 0.00087 0.00109 2.13716 A75 2.06310 -0.00007 -0.00020 -0.00057 -0.00077 2.06233 A76 2.09976 0.00008 0.00042 0.00104 0.00145 2.10121 A77 2.12033 -0.00001 -0.00022 -0.00047 -0.00069 2.11964 A78 2.08224 0.00003 0.00004 0.00024 0.00028 2.08252 A79 2.11997 -0.00003 -0.00025 -0.00048 -0.00073 2.11925 A80 2.08097 -0.00000 0.00021 0.00024 0.00045 2.08142 A81 2.08282 0.00007 -0.00021 0.00008 -0.00013 2.08269 A82 2.05285 0.00002 0.00004 0.00049 0.00052 2.05338 A83 2.14750 -0.00009 0.00018 -0.00057 -0.00039 2.14711 A84 3.13957 0.00014 0.00063 0.00440 0.00503 3.14461 A85 3.14435 -0.00013 -0.00080 -0.00227 -0.00307 3.14127 D1 0.00301 -0.00013 -0.00025 -0.00373 -0.00398 -0.00097 D2 3.11769 -0.00004 0.00090 -0.00390 -0.00301 3.11468 D3 0.00496 0.00012 0.00016 0.00434 0.00451 0.00947 D4 -3.11243 0.00003 -0.00034 0.00042 0.00009 -3.11234 D5 1.24580 0.00018 0.00637 0.02194 0.02831 1.27411 D6 -0.86128 0.00046 0.00774 0.02246 0.03020 -0.83107 D7 -2.95936 0.00012 0.00681 0.02203 0.02884 -2.93053 D8 0.00344 0.00003 -0.00012 0.00057 0.00045 0.00389 D9 3.10299 0.00004 -0.00002 0.00450 0.00452 3.10751 D10 -0.00498 -0.00001 0.00034 -0.00081 -0.00048 -0.00545 D11 -3.13421 -0.00003 0.00085 0.00079 0.00163 -3.13259 D12 -3.09968 -0.00005 0.00013 -0.00534 -0.00519 -3.10487 D13 0.05427 -0.00007 0.00064 -0.00374 -0.00309 0.05118 D14 -1.58079 0.00005 0.00126 0.00887 0.01013 -1.57066 D15 2.55496 0.00005 0.00146 0.00777 0.00923 2.56419 D16 0.51445 0.00004 0.00170 0.00817 0.00987 0.52432 D17 1.50940 0.00010 0.00144 0.01387 0.01530 1.52471 D18 -0.63803 0.00009 0.00164 0.01277 0.01440 -0.62363 D19 -2.67855 0.00009 0.00187 0.01317 0.01504 -2.66350 D20 -0.00092 -0.00004 -0.00012 -0.00018 -0.00030 -0.00122 D21 3.13240 0.00001 -0.00001 0.00048 0.00047 3.13287 D22 -0.00193 0.00004 0.00031 -0.00027 0.00003 -0.00190 D23 -3.13510 -0.00001 0.00020 -0.00094 -0.00074 -3.13584 D24 0.00406 -0.00001 -0.00037 0.00062 0.00026 0.00431 D25 3.13272 0.00000 -0.00090 -0.00102 -0.00192 3.13080 D26 -0.01016 0.00011 0.00026 0.00201 0.00227 -0.00789 D27 -3.12443 -0.00001 -0.00088 0.00208 0.00117 -3.12325 D28 0.01428 -0.00002 -0.00014 0.00145 0.00131 0.01559 D29 3.14146 -0.00002 0.00017 0.00149 0.00166 -3.14006 D30 0.91716 0.00015 0.00724 -0.01217 -0.00494 0.91223 D31 3.03437 -0.00014 0.00567 -0.01146 -0.00579 3.02858 D32 -1.13490 0.00012 0.00635 -0.01111 -0.00476 -1.13966 D33 3.04986 0.00008 0.00657 -0.01302 -0.00645 3.04341 D34 -1.11612 -0.00022 0.00501 -0.01231 -0.00730 -1.12342 D35 0.99780 0.00005 0.00569 -0.01196 -0.00627 0.99153 D36 -1.14517 0.00008 0.00641 -0.01216 -0.00576 -1.15093 D37 0.97204 -0.00022 0.00484 -0.01145 -0.00661 0.96543 D38 3.08595 0.00005 0.00552 -0.01110 -0.00558 3.08037 D39 -1.05327 0.00005 -0.00252 0.00354 0.00102 -1.05226 D40 1.07742 -0.00006 -0.00309 0.00221 -0.00087 1.07654 D41 3.14075 -0.00012 -0.00301 0.00250 -0.00051 3.14024 D42 3.11710 0.00015 -0.00122 0.00463 0.00340 3.12050 D43 -1.03539 0.00004 -0.00179 0.00330 0.00151 -1.03388 D44 1.02794 -0.00002 -0.00171 0.00358 0.00187 1.02982 D45 1.01124 0.00017 -0.00153 0.00361 0.00208 1.01332 D46 -3.14126 0.00006 -0.00210 0.00228 0.00019 -3.14107 D47 -1.07792 0.00001 -0.00201 0.00257 0.00055 -1.07737 D48 -0.02198 0.00006 0.00272 0.01518 0.01790 -0.00408 D49 3.13365 0.00017 0.00229 0.01937 0.02166 -3.12787 D50 2.05973 0.00015 0.00283 0.01366 0.01650 2.07624 D51 -1.06782 0.00026 0.00241 0.01786 0.02026 -1.04756 D52 -2.11991 0.00009 0.00278 0.01375 0.01653 -2.10338 D53 1.03572 0.00020 0.00235 0.01795 0.02029 1.05602 D54 1.00824 -0.00025 0.00026 -0.00120 -0.00093 1.00731 D55 3.10410 -0.00027 0.00007 -0.00132 -0.00126 3.10285 D56 -1.08831 -0.00026 -0.00043 -0.00156 -0.00200 -1.09031 D57 -1.13174 0.00023 0.00156 0.00002 0.00159 -1.13015 D58 0.96412 0.00021 0.00137 -0.00010 0.00126 0.96538 D59 3.05489 0.00022 0.00087 -0.00035 0.00052 3.05542 D60 3.08715 0.00003 0.00108 -0.00035 0.00074 3.08788 D61 -1.10017 0.00001 0.00089 -0.00047 0.00041 -1.09976 D62 0.99060 0.00002 0.00039 -0.00072 -0.00033 0.99027 D63 2.37697 -0.00008 0.00292 0.00520 0.00812 2.38509 D64 -0.79435 0.00004 0.00419 0.00507 0.00926 -0.78509 D65 -1.75699 0.00002 0.00241 0.00532 0.00773 -1.74926 D66 1.35488 0.00014 0.00368 0.00519 0.00887 1.36375 D67 0.31580 0.00004 0.00270 0.00541 0.00811 0.32391 D68 -2.85551 0.00016 0.00397 0.00529 0.00926 -2.84626 D69 -0.01174 -0.00008 -0.00005 -0.00421 -0.00426 -0.01600 D70 -3.13779 -0.00008 -0.00039 -0.00426 -0.00465 3.14074 D71 3.10317 0.00001 0.00049 0.00009 0.00058 3.10375 D72 -0.02288 0.00001 0.00015 0.00004 0.00019 -0.02269 D73 2.86454 0.00003 0.00015 0.00148 0.00163 2.86617 D74 -0.27866 0.00003 0.00039 0.00237 0.00275 -0.27591 D75 -0.29338 0.00002 0.00051 0.00151 0.00203 -0.29136 D76 2.84660 0.00003 0.00075 0.00240 0.00314 2.84975 D77 3.12908 0.00001 0.00034 0.00167 0.00201 3.13108 D78 -0.03135 0.00001 0.00076 0.00137 0.00213 -0.02922 D79 -0.01092 0.00000 0.00011 0.00079 0.00090 -0.01003 D80 3.11183 0.00000 0.00053 0.00049 0.00102 3.11285 D81 -3.13231 -0.00001 -0.00037 -0.00148 -0.00186 -3.13417 D82 0.00066 0.00000 -0.00054 -0.00134 -0.00188 -0.00122 D83 0.00771 -0.00000 -0.00015 -0.00062 -0.00077 0.00694 D84 3.14068 0.00001 -0.00031 -0.00047 -0.00078 3.13989 D85 0.00658 -0.00000 0.00006 -0.00032 -0.00027 0.00631 D86 3.13865 -0.00001 0.00018 -0.00056 -0.00038 3.13827 D87 -3.11642 -0.00000 -0.00037 -0.00002 -0.00039 -3.11681 D88 0.01566 -0.00000 -0.00025 -0.00026 -0.00051 0.01515 D89 3.13943 -0.00000 -0.00016 -0.00089 -0.00106 3.13838 D90 0.00110 0.00000 -0.00018 -0.00033 -0.00051 0.00059 D91 0.00732 -0.00000 -0.00027 -0.00066 -0.00094 0.00639 D92 -3.13101 0.00000 -0.00029 -0.00010 -0.00039 -3.13140 D93 3.14059 0.00000 0.00012 0.00106 0.00119 -3.14141 D94 0.00281 -0.00000 0.00032 0.00066 0.00098 0.00379 D95 -0.00426 -0.00000 0.00014 0.00050 0.00064 -0.00363 D96 3.14114 -0.00001 0.00033 0.00009 0.00043 3.14157 D97 -0.00021 0.00000 0.00002 -0.00002 0.00000 -0.00021 D98 -3.13313 -0.00001 0.00019 -0.00017 0.00001 -3.13312 D99 3.13755 0.00001 -0.00018 0.00039 0.00022 3.13777 D100 0.00463 -0.00000 -0.00001 0.00024 0.00023 0.00486 D101 -3.12625 0.00002 -0.00033 0.00149 0.00115 -3.12509 D102 0.01395 0.00005 0.00051 0.00275 0.00327 0.01721 D103 0.00207 -0.00008 0.00008 -0.00248 -0.00240 -0.00033 D104 -3.14092 -0.00005 0.00092 -0.00122 -0.00029 -3.14121 D105 -0.01351 0.00009 0.00052 0.00144 0.00195 -0.01156 D106 3.12565 -0.00002 0.00035 -0.00095 -0.00061 3.12504 D107 -3.14151 0.00020 0.00008 0.00552 0.00561 -3.13590 D108 -0.00234 0.00008 -0.00009 0.00313 0.00304 0.00070 D109 3.14053 0.00003 -0.00013 0.00074 0.00060 3.14113 D110 -0.00057 0.00002 -0.00002 0.00016 0.00013 -0.00044 D111 0.00035 -0.00000 -0.00100 -0.00053 -0.00153 -0.00118 D112 -3.14075 -0.00001 -0.00089 -0.00111 -0.00200 3.14044 D113 3.14128 0.00003 0.00009 0.00109 0.00118 -3.14073 D114 0.00025 -0.00001 0.00020 -0.00031 -0.00010 0.00015 D115 -0.00081 0.00004 -0.00002 0.00167 0.00165 0.00084 D116 3.14134 -0.00001 0.00010 0.00027 0.00037 -3.14147 D117 0.00059 -0.00004 0.00001 -0.00107 -0.00106 -0.00047 D118 -3.13972 -0.00007 -0.00004 -0.00216 -0.00220 3.14126 D119 -3.14157 0.00001 -0.00012 0.00035 0.00024 -3.14133 D120 0.00131 -0.00002 -0.00017 -0.00074 -0.00091 0.00040 D121 3.14022 -0.00014 -0.00013 -0.00372 -0.00385 3.13638 D122 0.00102 -0.00002 0.00004 -0.00137 -0.00132 -0.00030 D123 -0.00262 -0.00011 -0.00007 -0.00265 -0.00273 -0.00535 D124 3.14136 0.00001 0.00010 -0.00030 -0.00020 3.14115 Item Value Threshold Converged? Maximum Force 0.000770 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.088802 0.000006 NO RMS Displacement 0.022294 0.000004 NO Predicted change in Energy=-3.630351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977493 7.936449 6.675980 2 9 0 -1.988291 10.842990 2.814674 3 9 0 2.363481 9.357587 -0.051859 4 8 0 1.072850 8.414324 4.462324 5 7 0 1.121104 11.176730 5.106716 6 7 0 2.114410 10.890584 5.972340 7 7 0 2.728591 12.570120 4.585278 8 7 0 -0.491690 7.384527 6.483827 9 7 0 3.788340 4.282026 11.982962 10 6 0 3.051292 11.751768 5.619018 11 6 0 1.503981 12.172663 4.288676 12 6 0 -0.110523 10.420949 5.116505 13 6 0 -0.062598 9.186762 4.176157 14 6 0 -1.361804 8.338032 4.369536 15 6 0 -1.379723 7.119154 3.440086 16 6 0 -1.482473 7.882984 5.797402 17 6 0 -2.193217 7.243381 8.032267 18 6 0 -0.867747 7.024134 7.759257 19 6 0 2.996724 4.748806 11.270999 20 6 0 0.124852 6.445489 8.674467 21 6 0 -0.117070 6.370296 10.053783 22 6 0 0.818583 5.812076 10.908463 23 6 0 2.026569 5.322059 10.392679 24 6 0 2.283991 5.398669 9.017640 25 6 0 1.338489 5.956162 8.171765 26 6 0 0.059574 9.648482 2.730123 27 6 0 1.168941 9.284643 1.966484 28 6 0 1.283317 9.724538 0.657248 29 6 0 0.326427 10.526552 0.056036 30 6 0 -0.784620 10.897320 0.805975 31 6 0 -0.897310 10.457224 2.114467 32 1 0 4.002153 11.794075 6.133070 33 1 0 0.865578 12.576964 3.515567 34 1 0 0.891528 7.967624 5.312930 35 1 0 -2.220052 8.974962 4.138744 36 1 0 -2.744816 7.021759 8.934663 37 1 0 -1.037572 6.766646 10.469502 38 1 0 0.624100 5.761005 11.974222 39 1 0 3.218883 5.019324 8.619380 40 1 0 1.532513 6.009176 7.106347 41 1 0 1.936432 8.657727 2.403129 42 1 0 0.449719 10.851498 -0.970897 43 1 0 -1.565147 11.523689 0.388428 44 1 0 -0.932854 11.082829 4.840151 45 1 0 -0.260627 10.089975 6.145386 46 1 0 -0.499900 6.496046 3.616623 47 1 0 -2.275364 6.518518 3.617850 48 1 0 -1.380891 7.433715 2.393596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.933172 0.000000 3 F 8.706863 5.418612 0.000000 4 O 4.640465 4.240725 4.788874 0.000000 5 N 5.455319 3.877264 5.609249 2.836980 0.000000 6 N 5.928702 5.177382 6.221180 3.081697 1.348273 7 N 7.642077 5.326068 5.653027 4.475180 2.190309 8 N 2.553578 5.259607 7.400010 2.755856 4.344921 9 N 9.343199 12.667803 13.138815 9.000544 10.096230 10 C 7.212494 5.838460 6.193870 4.048543 2.078160 11 C 6.612741 4.017049 5.244391 3.786970 1.344496 12 C 4.101733 3.000426 5.827814 2.419683 1.445063 13 C 4.038442 2.881843 4.877618 1.402780 2.495408 14 C 2.844539 3.014116 5.870773 2.437616 3.842717 15 C 3.700251 3.824715 5.587113 2.955934 5.049327 16 C 1.734890 4.232512 7.153997 2.931626 4.254929 17 C 1.713169 6.342118 9.517692 4.978232 5.917331 18 C 2.541031 6.347297 8.769229 4.070420 5.313714 19 C 8.183309 11.554172 12.241281 7.968399 9.101348 20 C 3.980133 7.624996 9.467868 4.745225 6.008827 21 C 4.695147 8.712701 10.825942 6.071110 7.007734 22 C 6.069355 9.934690 11.622651 6.956225 7.907673 23 C 6.759403 10.199311 11.202114 6.755797 7.939675 24 C 6.293402 9.293536 9.896219 5.595708 7.073445 25 C 4.978616 7.977906 8.958141 4.457924 6.057732 26 C 5.265418 2.372288 3.623814 2.355927 3.018374 27 C 6.417936 3.621600 2.346477 2.644977 3.666516 28 C 7.587944 4.075395 1.343220 4.029833 4.683261 29 C 7.838889 3.614988 2.351108 4.943078 5.153990 30 C 6.930541 2.342359 3.607935 4.794199 4.712348 31 C 5.611495 1.352533 4.066316 3.683395 3.680385 32 H 7.993215 6.913881 6.846537 4.774403 3.120091 33 H 6.803807 3.412109 5.033352 4.273977 2.134879 34 H 4.102219 4.775183 5.734074 0.977727 3.223909 35 H 2.844256 2.301392 6.222245 3.355923 4.116804 36 H 2.447947 7.254544 10.597564 6.042816 6.845604 37 H 4.418433 8.724497 11.356900 6.576847 7.271052 38 H 6.765751 10.795762 12.672311 7.979354 8.760121 39 H 7.119094 9.732644 9.733581 5.780363 7.392775 40 H 4.923389 7.360726 7.946211 3.603733 5.556203 41 H 6.551654 4.510898 2.588269 2.246176 3.784115 42 H 8.872318 4.502723 2.595937 5.987320 6.123228 43 H 7.375387 2.555205 4.507768 5.764009 5.440457 44 H 4.177382 2.296525 6.146059 3.359541 2.073311 45 H 3.507216 3.826944 6.769651 2.723722 2.041825 46 H 4.192004 4.664156 5.463069 2.620791 5.172701 47 H 3.443207 4.407783 6.560942 3.939258 5.954129 48 H 4.597901 3.488466 4.868455 3.355901 5.256535 6 7 8 9 10 6 N 0.000000 7 N 2.263184 0.000000 8 N 4.398388 6.392580 0.000000 9 N 9.088601 11.159808 7.627887 0.000000 10 C 1.320689 1.357370 5.689763 9.840735 0.000000 11 C 2.202516 1.321218 5.632729 11.255332 2.083539 12 C 2.429679 3.600238 3.351823 10.001788 3.467084 13 C 3.296763 4.405137 2.959310 9.991615 4.284555 14 C 4.600932 5.889691 2.477196 10.046862 5.717536 15 C 5.731052 6.921181 3.181727 10.379736 6.770727 16 C 4.691890 6.416506 1.304335 8.888730 5.962745 17 C 6.008414 8.029949 2.304947 7.756071 7.324902 18 C 5.199594 7.332514 1.377688 6.858425 6.503077 19 C 8.159394 10.292897 6.483292 1.162511 8.999408 20 C 5.569444 7.811020 2.461873 5.389606 6.786487 21 C 6.486192 8.743006 3.730092 4.830614 7.659366 22 C 7.199703 9.449972 4.875123 3.509281 8.260942 23 C 7.110245 9.314136 5.086700 2.591237 8.073354 24 C 6.282018 8.442347 4.250675 3.507577 7.245774 25 C 5.457843 7.651126 2.870351 4.830085 6.560431 26 C 4.034494 4.370495 4.418109 11.327735 4.660461 27 C 4.418127 4.481624 5.174411 11.498577 4.792802 28 C 5.504596 5.061183 6.524977 12.812801 5.643983 29 C 6.191288 5.519112 7.201259 13.900738 6.314492 30 C 5.924166 5.424393 6.683077 13.769499 6.213668 31 C 4.913394 4.869948 5.356987 12.548928 5.435915 32 H 2.098977 2.149388 6.305693 9.523541 1.081748 33 H 3.230974 2.148290 6.133038 12.208413 3.143692 34 H 3.236350 5.008718 1.903757 8.152575 4.367838 35 H 5.081264 6.132995 3.319056 10.938747 6.139131 36 H 6.881515 8.925226 3.348847 7.712354 8.182992 37 H 6.867775 9.082313 4.070058 5.635009 8.068299 38 H 8.034687 10.265935 5.833116 3.492832 9.064718 39 H 6.534399 8.574899 4.891126 3.490212 7.372656 40 H 5.045069 7.129683 2.525177 5.643862 6.123413 41 H 4.213858 4.549298 4.916189 10.693434 4.599776 42 H 7.140117 6.246440 8.275207 14.903249 7.141824 43 H 6.717145 6.094650 7.445728 14.681102 6.980157 44 H 3.256475 3.960199 4.071086 10.934366 4.114308 45 H 2.512314 4.185748 2.736308 9.176258 3.742649 46 H 5.629919 6.946642 3.001720 9.658495 6.651553 47 H 6.627873 7.911850 3.485009 10.570975 7.730772 48 H 6.080665 6.933540 4.186059 11.340636 6.978049 11 12 13 14 15 11 C 0.000000 12 C 2.521989 0.000000 13 C 3.373787 1.552343 0.000000 14 C 4.787866 2.542088 1.563865 0.000000 15 C 5.879949 3.914472 2.559613 1.532926 0.000000 16 C 5.440267 2.964310 2.518793 1.503473 2.480108 17 C 7.209825 4.789177 4.815169 3.912175 4.665334 18 C 6.646607 4.369883 4.261905 3.668873 4.350447 19 C 10.300232 8.927821 8.910202 8.916811 9.278742 20 C 7.344228 5.340298 5.271101 4.931967 5.487834 21 C 8.338569 6.386278 6.517816 6.142639 6.774664 22 C 9.205891 7.460009 7.582146 7.341125 7.894154 23 C 9.190361 7.642241 7.612207 7.540253 7.948014 24 C 8.298103 6.795281 6.579976 6.598223 6.891442 25 C 7.331484 5.600766 5.325853 5.236587 5.579428 26 C 3.299529 2.514052 1.522868 2.534812 2.995517 27 C 3.720953 3.584809 2.531585 3.615993 3.654658 28 C 4.385120 4.723637 3.805707 4.764467 4.650160 29 C 4.691647 5.080396 4.349916 5.123087 5.096381 30 C 4.358141 4.388849 3.847785 4.425162 4.644052 31 C 3.665530 3.103640 2.561520 3.129228 3.623907 32 H 3.128256 4.453425 5.210547 6.620146 7.620475 33 H 1.081072 2.857303 3.576502 4.864056 5.902098 34 H 4.371104 2.657347 1.920653 2.470769 3.063662 35 H 4.910824 2.738066 2.168148 1.093405 2.153671 36 H 8.134451 5.750854 5.875791 4.948301 5.662451 37 H 8.595763 6.547361 6.812763 6.307454 7.046562 38 H 10.047446 8.323643 8.545009 8.271404 8.870814 39 H 8.536167 7.247940 6.919385 7.075146 7.237510 40 H 6.777069 5.111045 4.607325 4.614194 4.811927 41 H 4.012117 3.829020 2.723900 3.853223 3.799917 42 H 5.524496 6.128271 5.433781 6.174087 6.060859 43 H 5.005262 5.068203 4.697422 5.102841 5.361616 44 H 2.725808 1.091185 2.189362 2.817692 4.227362 45 H 3.301334 1.091179 2.175517 2.726819 4.170948 46 H 6.057324 4.219730 2.782851 2.168563 1.092482 47 H 6.833945 4.707596 3.511063 2.170311 1.092949 48 H 5.862717 4.236937 2.826410 2.173129 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.430817 0.000000 18 C 2.228090 1.370938 0.000000 19 C 7.736055 6.606646 5.695927 0.000000 20 C 3.595468 2.534264 1.468909 4.227098 0.000000 21 C 4.719039 3.026415 2.501173 3.715718 1.402388 22 C 5.975489 4.403643 3.772306 2.450770 2.423471 23 C 6.323629 5.202846 4.267204 1.428729 2.798370 24 C 5.543284 4.941589 3.762860 2.451109 2.423938 25 C 4.160297 3.761561 2.485600 3.716544 1.401808 26 C 3.860453 6.242781 5.747984 10.275225 6.752678 27 C 4.865242 7.229425 6.543258 10.511356 7.358530 28 C 6.120629 8.522519 7.896695 11.846745 8.738993 29 C 6.574485 8.985994 8.545911 12.895279 9.537980 30 C 5.872611 8.219167 7.959686 12.712966 9.086204 31 C 4.531351 6.857735 6.606863 11.471339 7.757089 32 H 6.744659 7.918231 7.008049 8.777529 7.078102 33 H 5.723073 7.629150 7.200504 11.223573 8.047231 34 H 2.424408 4.175520 3.157489 7.091631 3.768901 35 H 2.118392 4.261292 4.329269 9.795111 5.698209 36 H 3.489646 1.080600 2.214717 6.602278 2.938501 37 H 4.824176 2.739143 2.727741 4.581443 2.162527 38 H 6.862473 5.066923 4.646184 2.673652 3.406779 39 H 6.186020 5.880642 4.632453 2.674625 3.407346 40 H 3.783468 4.032574 2.686574 4.590944 2.151947 41 H 4.879573 7.123312 6.262600 9.749000 6.892424 42 H 7.639065 10.052890 9.622891 13.913810 10.609029 43 H 6.520627 8.783154 8.663804 13.606619 9.864211 44 H 3.384881 5.149707 4.999843 9.844656 6.109472 45 H 2.546529 3.924070 3.517465 8.087665 4.452766 46 H 2.764931 4.787875 4.192327 8.594690 5.096534 47 H 2.690890 4.474288 4.403213 9.460311 5.597834 48 H 3.434830 5.700062 5.405681 10.255756 6.534003 21 22 23 24 25 21 C 0.000000 22 C 1.384751 0.000000 23 C 2.410153 1.401919 0.000000 24 C 2.789757 2.427660 1.401024 0.000000 25 C 2.414984 2.789369 2.409979 1.385740 0.000000 26 C 8.025815 9.065283 9.016749 7.908338 6.699278 27 C 8.692045 9.598983 9.350848 8.127911 7.043653 28 C 10.075062 10.982292 10.710408 9.466289 8.406644 29 C 10.836332 11.842452 11.697154 10.508929 9.368980 30 C 10.318018 11.423232 11.440769 10.348090 9.120170 31 C 8.963509 10.092376 10.170928 9.130359 7.870783 32 H 7.858585 8.289982 7.995886 7.223160 6.732950 33 H 9.068439 10.021020 10.063609 9.154924 8.107950 34 H 5.103372 5.996807 5.838765 4.718406 3.524017 35 H 6.796653 8.066365 8.395784 7.541876 6.167790 36 H 2.929485 4.249358 5.270760 5.284904 4.288461 37 H 1.085007 2.132886 3.388464 3.874537 3.403255 38 H 2.146778 1.084561 2.158905 3.409970 3.873901 39 H 3.874431 3.410248 2.158205 1.084683 2.148000 40 H 3.396897 3.873581 3.393552 2.142540 1.084238 41 H 8.245103 9.038143 8.658390 7.382006 6.397903 42 H 11.914109 12.909339 12.735463 11.526872 10.408771 43 H 11.048686 12.205566 12.306327 11.260330 10.000440 44 H 7.074986 8.226347 8.530839 7.753011 6.522375 45 H 5.397424 6.492459 6.782609 6.060798 4.873582 46 H 6.449759 7.441582 7.326406 6.174566 4.941707 47 H 6.789803 7.951390 8.113966 7.155383 5.840747 48 H 7.836234 8.942614 8.947357 7.839051 6.554802 26 27 28 29 30 26 C 0.000000 27 C 1.395069 0.000000 28 C 2.408348 1.385888 0.000000 29 C 2.827182 2.429398 1.385756 0.000000 30 C 2.444300 2.786379 2.381995 1.390793 0.000000 31 C 1.395967 2.380386 2.723132 2.395720 1.385111 32 H 5.632721 5.628924 6.454431 7.214425 7.217708 33 H 3.137287 3.651174 4.059658 4.057490 3.589741 34 H 3.191915 3.606966 4.991555 5.873873 5.630740 35 H 2.763068 4.037313 4.995626 5.055739 4.106492 36 H 7.297986 8.306242 9.594085 10.027269 9.216176 37 H 8.331069 9.138399 10.507901 11.155163 10.512384 38 H 10.044129 10.623921 12.009082 12.839088 12.373195 39 H 8.129802 8.164327 9.448862 10.584267 10.565422 40 H 5.879238 6.105658 7.446938 8.459800 8.304080 41 H 2.147351 1.082925 2.147730 3.404918 3.869212 42 H 3.911139 3.405954 2.148438 1.084151 2.164017 43 H 3.411694 3.870249 3.379787 2.163983 1.084393 44 H 2.737606 3.988606 4.924738 4.978252 4.041158 45 H 3.458536 4.489482 5.712877 6.133141 5.425466 46 H 3.322160 3.644758 4.728734 5.441100 5.229915 47 H 4.004581 4.716110 5.630980 5.959880 5.413212 48 H 2.663341 3.179623 3.919283 4.236126 3.856506 31 32 33 34 35 31 C 0.000000 32 H 6.476193 0.000000 33 H 3.092596 4.159609 0.000000 34 H 4.430374 4.999035 4.947445 0.000000 35 H 2.836274 7.116219 4.783710 3.474963 0.000000 36 H 7.856894 8.726140 8.559314 5.218679 5.204922 37 H 9.134914 8.335378 9.259536 5.635070 6.808334 38 H 11.026510 9.051422 10.865747 7.022356 8.933836 39 H 9.424844 7.258960 9.418327 5.004165 8.081162 40 H 7.113933 6.364860 7.514942 2.731799 5.628881 41 H 3.369215 5.293047 4.212443 3.167809 4.515458 42 H 3.389603 7.998412 4.824783 6.928089 6.062797 43 H 2.136016 8.004302 4.098391 6.552219 4.581461 44 H 2.796783 5.150904 2.687251 3.640933 2.567480 45 H 4.097383 4.590795 3.790700 2.554372 3.018147 46 H 4.255037 7.393923 6.233162 2.641793 3.062116 47 H 4.435381 8.577007 6.825009 3.873294 2.511674 48 H 3.074634 7.872329 5.723500 3.737841 2.474909 36 37 38 39 40 36 H 0.000000 37 H 2.309870 0.000000 38 H 4.709354 2.456958 0.000000 39 H 6.298798 4.959182 4.305572 0.000000 40 H 4.760632 4.299989 4.958125 2.472431 0.000000 41 H 8.200697 8.802686 10.085585 7.316039 5.412785 42 H 11.090179 12.238497 13.911133 11.560966 9.479578 43 H 9.731245 11.159564 13.123717 11.530060 9.226906 44 H 6.044876 7.094364 9.035535 8.263509 6.079115 45 H 4.833758 5.508733 7.314236 6.628660 4.559794 46 H 5.796341 6.879264 8.464816 6.406062 4.067668 47 H 5.361169 6.966982 8.877480 7.579553 5.189313 48 H 6.694442 8.110679 9.930072 8.108488 5.720774 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.953163 2.521763 0.000000 44 H 4.478058 5.977734 4.517963 0.000000 45 H 4.569781 7.192079 6.074527 1.772368 0.000000 46 H 3.475795 6.396646 6.069035 4.766870 4.400934 47 H 4.877601 6.874401 5.998776 4.912157 4.816940 48 H 3.535948 5.133439 4.558788 4.416153 4.731452 46 47 48 46 H 0.000000 47 H 1.775607 0.000000 48 H 1.775151 1.771007 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303908 0.0727719 0.0657057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0464337993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.001823 -0.005654 0.010005 Rot= 1.000000 0.000287 -0.000088 -0.000068 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74946965 A.U. after 9 cycles NFock= 9 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 -0.000061010 -0.000149538 -0.000059901 2 9 -0.000426817 -0.000151180 0.000067166 3 9 -0.000399691 0.000156895 0.000192770 4 8 -0.000722102 -0.000265864 0.000514845 5 7 -0.001317783 -0.000930101 -0.000340514 6 7 0.000158777 0.000861475 -0.000775871 7 7 -0.000294465 -0.000789893 0.000474070 8 7 -0.000151214 -0.000165575 -0.000133938 9 7 -0.000319758 0.000120369 -0.000095623 10 6 0.001444449 0.000240499 0.000609937 11 6 -0.000256074 0.000364644 0.000026298 12 6 0.000235210 0.000336541 0.000209728 13 6 0.000430002 -0.000028191 0.000079172 14 6 0.000386027 -0.000019855 0.000123048 15 6 -0.000137166 -0.000026955 0.000013988 16 6 0.000000017 -0.000088877 0.000139308 17 6 -0.000032694 0.000211615 0.000235188 18 6 -0.000014319 -0.000134813 -0.000256613 19 6 0.000518847 -0.000199389 0.000082025 20 6 0.000048283 -0.000010086 -0.000009179 21 6 0.000128417 -0.000090250 -0.000050512 22 6 -0.000104537 0.000084794 -0.000301425 23 6 -0.000027725 -0.000021276 0.000122748 24 6 -0.000298876 0.000121468 0.000047805 25 6 -0.000014325 -0.000013191 0.000050714 26 6 0.000075917 0.000201233 -0.000219320 27 6 -0.000056171 -0.000128856 -0.000078360 28 6 0.000421387 -0.000146112 -0.000392639 29 6 -0.000016310 0.000022177 0.000039182 30 6 0.000011853 -0.000046320 0.000071474 31 6 0.000320402 0.000037494 -0.000221917 32 1 0.000126085 0.000040299 0.000047566 33 1 -0.000062831 -0.000094897 -0.000106802 34 1 0.000428287 0.000340624 -0.000224179 35 1 -0.000091254 0.000246884 -0.000122687 36 1 0.000008919 0.000013475 0.000017036 37 1 -0.000045191 0.000049209 -0.000000094 38 1 0.000060262 -0.000035495 0.000045379 39 1 0.000046823 -0.000019791 0.000042074 40 1 -0.000035652 0.000025933 -0.000003533 41 1 -0.000056456 0.000116807 0.000045467 42 1 0.000051073 -0.000028483 0.000009850 43 1 -0.000043759 0.000005489 0.000029100 44 1 0.000025876 -0.000066792 -0.000054065 45 1 -0.000005718 0.000050688 0.000112910 46 1 0.000006469 0.000047203 -0.000010239 47 1 0.000002170 -0.000034546 0.000013705 48 1 0.000056344 -0.000009485 -0.000005142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444449 RMS 0.000286499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119652 RMS 0.000193126 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= -2.34D-06 DEPred=-3.63D-05 R= 6.46D-02 Trust test= 6.46D-02 RLast= 8.38D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00333 0.00582 0.00772 0.00826 Eigenvalues --- 0.01111 0.01177 0.01311 0.01495 0.01683 Eigenvalues --- 0.01702 0.01719 0.01800 0.01809 0.02004 Eigenvalues --- 0.02074 0.02081 0.02141 0.02148 0.02168 Eigenvalues --- 0.02181 0.02183 0.02185 0.02205 0.02213 Eigenvalues --- 0.02219 0.02227 0.02236 0.02245 0.02253 Eigenvalues --- 0.02263 0.02269 0.02273 0.02376 0.02477 Eigenvalues --- 0.02524 0.02530 0.02565 0.04232 0.04509 Eigenvalues --- 0.04998 0.05377 0.05487 0.05595 0.05630 Eigenvalues --- 0.05900 0.06682 0.07242 0.09594 0.12718 Eigenvalues --- 0.15712 0.15900 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16023 0.16318 0.16477 Eigenvalues --- 0.17335 0.18763 0.20802 0.21960 0.22004 Eigenvalues --- 0.22375 0.22950 0.23137 0.23527 0.23658 Eigenvalues --- 0.23831 0.24024 0.24571 0.24915 0.24976 Eigenvalues --- 0.24998 0.24999 0.25000 0.25023 0.25168 Eigenvalues --- 0.26231 0.27398 0.28570 0.29174 0.29543 Eigenvalues --- 0.30661 0.32054 0.33396 0.34376 0.34437 Eigenvalues --- 0.34490 0.34567 0.34605 0.34767 0.35335 Eigenvalues --- 0.35399 0.35419 0.35454 0.35474 0.35497 Eigenvalues --- 0.35560 0.35688 0.35823 0.35862 0.35949 Eigenvalues --- 0.36976 0.39225 0.40999 0.41726 0.42454 Eigenvalues --- 0.42990 0.43139 0.45151 0.45415 0.45516 Eigenvalues --- 0.46738 0.46767 0.47005 0.47133 0.47613 Eigenvalues --- 0.47788 0.48113 0.48205 0.49238 0.52210 Eigenvalues --- 0.52692 0.53932 0.54400 0.56879 0.59495 Eigenvalues --- 0.63144 0.64467 1.26631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.30364656D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52492 1.05844 -0.10741 -0.12145 -0.16822 RFO-DIIS coefs: -0.18628 Iteration 1 RMS(Cart)= 0.01606173 RMS(Int)= 0.00004563 Iteration 2 RMS(Cart)= 0.00008537 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27847 0.00008 0.00088 -0.00055 0.00034 3.27880 R2 3.23742 0.00001 -0.00014 0.00036 0.00021 3.23763 R3 2.55592 0.00034 0.00011 0.00048 0.00059 2.55650 R4 2.53832 -0.00047 -0.00031 -0.00061 -0.00092 2.53740 R5 2.65087 -0.00022 -0.00024 -0.00045 -0.00069 2.65019 R6 1.84764 -0.00043 -0.00076 -0.00006 -0.00083 1.84681 R7 2.54787 0.00056 0.00056 -0.00013 0.00044 2.54830 R8 2.54073 -0.00007 -0.00002 0.00028 0.00026 2.54099 R9 2.73077 -0.00033 0.00007 -0.00112 -0.00105 2.72972 R10 2.49574 0.00014 -0.00001 0.00011 0.00010 2.49584 R11 2.56506 -0.00025 0.00004 -0.00036 -0.00032 2.56474 R12 2.49674 0.00049 0.00041 -0.00048 -0.00008 2.49666 R13 2.46484 -0.00025 -0.00021 -0.00022 -0.00043 2.46440 R14 2.60345 -0.00012 0.00016 -0.00049 -0.00033 2.60312 R15 2.19683 -0.00032 0.00005 -0.00030 -0.00025 2.19658 R16 2.04421 0.00013 0.00016 -0.00002 0.00014 2.04435 R17 2.04293 0.00008 -0.00002 0.00020 0.00018 2.04311 R18 2.93350 0.00012 0.00068 -0.00078 -0.00010 2.93340 R19 2.06204 -0.00005 -0.00023 0.00038 0.00015 2.06219 R20 2.06203 0.00009 -0.00016 0.00057 0.00040 2.06243 R21 2.95528 0.00009 0.00098 -0.00147 -0.00049 2.95479 R22 2.87780 0.00044 0.00058 0.00030 0.00089 2.87869 R23 2.89681 0.00001 -0.00008 0.00013 0.00005 2.89686 R24 2.84115 -0.00000 0.00053 -0.00111 -0.00058 2.84057 R25 2.06624 0.00024 -0.00002 0.00049 0.00047 2.06670 R26 2.06449 -0.00002 -0.00002 -0.00002 -0.00004 2.06445 R27 2.06537 0.00002 -0.00014 0.00025 0.00011 2.06548 R28 2.06499 0.00000 0.00009 -0.00014 -0.00005 2.06494 R29 2.59070 0.00006 -0.00003 0.00019 0.00015 2.59085 R30 2.04204 0.00001 0.00008 -0.00011 -0.00003 2.04201 R31 2.77584 -0.00008 -0.00001 -0.00015 -0.00016 2.77567 R32 2.69991 0.00016 -0.00023 0.00064 0.00041 2.70032 R33 2.65013 -0.00012 0.00025 -0.00061 -0.00036 2.64977 R34 2.64903 -0.00016 0.00039 -0.00086 -0.00046 2.64857 R35 2.61680 -0.00007 -0.00018 0.00012 -0.00006 2.61674 R36 2.05037 0.00006 -0.00001 0.00015 0.00015 2.05051 R37 2.64924 -0.00005 0.00038 -0.00063 -0.00025 2.64899 R38 2.04952 0.00004 0.00006 0.00001 0.00007 2.04959 R39 2.64755 -0.00010 0.00020 -0.00047 -0.00027 2.64728 R40 2.61867 -0.00007 -0.00023 0.00020 -0.00003 2.61864 R41 2.04975 0.00003 0.00010 -0.00006 0.00004 2.04979 R42 2.04891 -0.00000 -0.00002 0.00005 0.00003 2.04894 R43 2.63630 0.00005 0.00021 -0.00023 -0.00002 2.63628 R44 2.63799 0.00003 -0.00010 0.00012 0.00002 2.63802 R45 2.61895 0.00014 0.00017 0.00004 0.00020 2.61915 R46 2.04643 -0.00009 -0.00004 -0.00011 -0.00015 2.04628 R47 2.61870 -0.00005 0.00018 -0.00024 -0.00006 2.61864 R48 2.62822 0.00001 -0.00016 0.00019 0.00003 2.62824 R49 2.04875 -0.00001 0.00007 -0.00010 -0.00004 2.04871 R50 2.61748 -0.00010 0.00001 -0.00019 -0.00019 2.61729 R51 2.04921 0.00002 -0.00001 0.00006 0.00005 2.04926 A1 1.56475 -0.00001 0.00028 -0.00056 -0.00028 1.56447 A2 1.85349 0.00045 0.00026 0.00258 0.00284 1.85633 A3 1.91563 -0.00070 -0.00108 -0.00029 -0.00137 1.91426 A4 2.10896 0.00058 -0.00011 0.00102 0.00091 2.10987 A5 2.25784 0.00012 0.00114 -0.00066 0.00048 2.25832 A6 1.78490 0.00108 0.00191 0.00025 0.00216 1.78707 A7 1.78233 0.00084 0.00142 0.00035 0.00177 1.78410 A8 1.96041 -0.00002 -0.00011 -0.00012 -0.00023 1.96017 A9 2.01332 -0.00112 -0.00205 -0.00031 -0.00236 2.01097 A10 2.11991 0.00060 0.00111 0.00023 0.00134 2.12124 A11 2.14993 0.00052 0.00094 0.00009 0.00102 2.15095 A12 1.92858 -0.00010 -0.00020 -0.00000 -0.00020 1.92838 A13 2.14596 -0.00003 -0.00039 0.00032 -0.00008 2.14588 A14 2.20854 0.00013 0.00060 -0.00027 0.00032 2.20887 A15 1.96644 -0.00023 -0.00082 0.00026 -0.00056 1.96588 A16 1.90006 0.00007 0.00078 -0.00076 0.00002 1.90008 A17 1.85695 0.00007 0.00009 0.00033 0.00042 1.85737 A18 1.93061 -0.00001 -0.00007 -0.00091 -0.00098 1.92963 A19 1.91163 0.00015 0.00047 0.00037 0.00083 1.91246 A20 1.89559 -0.00003 -0.00044 0.00079 0.00036 1.89595 A21 1.91687 -0.00026 0.00041 -0.00033 0.00008 1.91695 A22 1.92663 0.00021 0.00053 -0.00058 -0.00005 1.92658 A23 1.87101 0.00020 -0.00016 0.00137 0.00121 1.87221 A24 1.90808 0.00019 0.00046 -0.00081 -0.00035 1.90774 A25 1.91412 0.00014 -0.00040 0.00033 -0.00007 1.91406 A26 1.92688 -0.00048 -0.00086 0.00007 -0.00080 1.92609 A27 1.94579 0.00002 -0.00037 0.00071 0.00034 1.94612 A28 1.92663 0.00053 0.00212 -0.00199 0.00013 1.92676 A29 1.88583 -0.00031 -0.00071 -0.00024 -0.00094 1.88489 A30 1.91159 -0.00041 0.00049 -0.00129 -0.00081 1.91078 A31 1.90289 0.00014 -0.00074 0.00140 0.00067 1.90356 A32 1.88996 0.00004 -0.00085 0.00150 0.00064 1.89060 A33 1.92423 -0.00006 -0.00006 -0.00059 -0.00065 1.92358 A34 1.92616 0.00004 -0.00015 0.00063 0.00048 1.92663 A35 1.93027 0.00002 0.00003 0.00015 0.00018 1.93045 A36 1.89677 0.00001 0.00014 -0.00010 0.00004 1.89681 A37 1.89631 -0.00002 0.00006 -0.00045 -0.00039 1.89592 A38 1.88923 0.00001 -0.00001 0.00036 0.00035 1.88958 A39 1.98215 0.00005 -0.00030 0.00067 0.00036 1.98251 A40 2.14217 0.00006 -0.00126 0.00142 0.00016 2.14232 A41 2.15856 -0.00011 0.00152 -0.00203 -0.00052 2.15804 A42 1.92799 -0.00013 -0.00042 0.00030 -0.00012 1.92787 A43 2.10646 0.00007 0.00040 -0.00019 0.00021 2.10667 A44 2.24853 0.00005 -0.00002 -0.00012 -0.00014 2.24839 A45 1.98934 0.00011 0.00058 -0.00027 0.00031 1.98965 A46 2.08910 -0.00010 -0.00028 -0.00012 -0.00041 2.08869 A47 2.20465 -0.00001 -0.00030 0.00041 0.00011 2.20476 A48 2.11455 0.00004 0.00002 0.00030 0.00033 2.11488 A49 2.09336 -0.00003 -0.00025 0.00010 -0.00015 2.09322 A50 2.07527 -0.00002 0.00023 -0.00040 -0.00018 2.07509 A51 2.10843 0.00000 -0.00017 0.00025 0.00008 2.10852 A52 2.09857 -0.00003 0.00021 -0.00051 -0.00031 2.09827 A53 2.07603 0.00003 -0.00003 0.00025 0.00022 2.07625 A54 2.08983 0.00008 -0.00012 0.00051 0.00039 2.09021 A55 2.09940 0.00004 -0.00011 0.00051 0.00039 2.09979 A56 2.09392 -0.00012 0.00023 -0.00101 -0.00078 2.09314 A57 2.09343 0.00012 -0.00012 0.00051 0.00039 2.09382 A58 2.09501 0.00004 -0.00019 0.00058 0.00039 2.09540 A59 2.09474 -0.00016 0.00032 -0.00109 -0.00078 2.09396 A60 2.08947 0.00011 -0.00022 0.00081 0.00059 2.09006 A61 2.09393 -0.00012 0.00025 -0.00100 -0.00075 2.09318 A62 2.09978 0.00000 -0.00002 0.00018 0.00016 2.09994 A63 2.10860 -0.00002 -0.00003 -0.00007 -0.00011 2.10849 A64 2.08317 -0.00004 0.00003 -0.00047 -0.00044 2.08273 A65 2.09138 0.00005 -0.00000 0.00055 0.00055 2.09193 A66 2.09959 0.00023 0.00049 -0.00012 0.00037 2.09996 A67 2.14056 -0.00017 -0.00021 -0.00011 -0.00032 2.14024 A68 2.04291 -0.00007 -0.00024 0.00020 -0.00003 2.04287 A69 2.09434 0.00003 0.00018 -0.00008 0.00011 2.09445 A70 2.08731 -0.00008 -0.00014 -0.00029 -0.00043 2.08688 A71 2.10153 0.00005 -0.00004 0.00036 0.00033 2.10186 A72 2.06960 0.00011 0.00019 0.00022 0.00042 2.07001 A73 2.07643 -0.00006 0.00006 -0.00025 -0.00018 2.07624 A74 2.13716 -0.00005 -0.00026 0.00002 -0.00023 2.13693 A75 2.06233 0.00002 0.00016 -0.00002 0.00014 2.06247 A76 2.10121 -0.00007 -0.00026 -0.00022 -0.00048 2.10073 A77 2.11964 0.00005 0.00010 0.00024 0.00034 2.11998 A78 2.08252 0.00002 -0.00009 0.00009 0.00001 2.08252 A79 2.11925 0.00004 0.00011 0.00021 0.00032 2.11956 A80 2.08142 -0.00006 -0.00002 -0.00030 -0.00032 2.08110 A81 2.08269 -0.00001 -0.00007 0.00019 0.00011 2.08280 A82 2.05338 -0.00004 -0.00016 0.00005 -0.00011 2.05326 A83 2.14711 0.00005 0.00024 -0.00023 0.00001 2.14712 A84 3.14461 -0.00030 -0.00279 -0.00496 -0.00776 3.13685 A85 3.14127 0.00006 0.00212 -0.00238 -0.00027 3.14101 D1 -0.00097 0.00013 0.00286 -0.00139 0.00146 0.00049 D2 3.11468 0.00003 0.00027 0.00137 0.00163 3.11631 D3 0.00947 -0.00016 -0.00275 0.00031 -0.00245 0.00702 D4 -3.11234 -0.00003 -0.00071 0.00067 -0.00005 -3.11238 D5 1.27411 -0.00017 -0.00696 -0.00048 -0.00743 1.26667 D6 -0.83107 -0.00037 -0.00814 0.00112 -0.00702 -0.83809 D7 -2.93053 -0.00003 -0.00730 0.00053 -0.00676 -2.93729 D8 0.00389 -0.00003 -0.00043 -0.00001 -0.00044 0.00345 D9 3.10751 -0.00000 -0.00172 0.00188 0.00017 3.10768 D10 -0.00545 0.00007 0.00035 0.00105 0.00140 -0.00406 D11 -3.13259 -0.00004 0.00025 -0.00217 -0.00193 -3.13451 D12 -3.10487 0.00003 0.00182 -0.00110 0.00071 -3.10416 D13 0.05118 -0.00009 0.00171 -0.00433 -0.00261 0.04857 D14 -1.57066 -0.00007 -0.00264 0.00101 -0.00163 -1.57229 D15 2.56419 0.00006 -0.00256 0.00255 -0.00001 2.56419 D16 0.52432 0.00002 -0.00249 0.00183 -0.00066 0.52366 D17 1.52471 -0.00005 -0.00427 0.00334 -0.00093 1.52378 D18 -0.62363 0.00008 -0.00419 0.00488 0.00069 -0.62293 D19 -2.66350 0.00004 -0.00412 0.00416 0.00004 -2.66346 D20 -0.00122 -0.00001 0.00039 -0.00104 -0.00065 -0.00186 D21 3.13287 0.00001 -0.00017 0.00040 0.00023 3.13310 D22 -0.00190 0.00005 -0.00019 0.00164 0.00144 -0.00045 D23 -3.13584 0.00003 0.00038 0.00018 0.00055 -3.13529 D24 0.00431 -0.00006 -0.00009 -0.00154 -0.00164 0.00267 D25 3.13080 0.00005 0.00001 0.00183 0.00183 3.13263 D26 -0.00789 -0.00007 -0.00212 0.00208 -0.00004 -0.00793 D27 -3.12325 0.00004 0.00056 -0.00077 -0.00022 -3.12348 D28 0.01559 -0.00006 -0.00007 -0.00186 -0.00192 0.01366 D29 -3.14006 -0.00003 -0.00009 -0.00125 -0.00134 -3.14140 D30 0.91223 0.00006 0.00412 0.00245 0.00658 0.91881 D31 3.02858 0.00028 0.00533 0.00101 0.00635 3.03493 D32 -1.13966 -0.00011 0.00431 0.00079 0.00510 -1.13456 D33 3.04341 -0.00003 0.00451 0.00098 0.00549 3.04890 D34 -1.12342 0.00019 0.00571 -0.00046 0.00526 -1.11816 D35 0.99153 -0.00020 0.00469 -0.00068 0.00402 0.99554 D36 -1.15093 0.00002 0.00422 0.00163 0.00585 -1.14508 D37 0.96543 0.00024 0.00543 0.00019 0.00562 0.97105 D38 3.08037 -0.00015 0.00441 -0.00003 0.00437 3.08475 D39 -1.05226 -0.00008 -0.00402 0.00062 -0.00340 -1.05566 D40 1.07654 -0.00023 -0.00220 -0.00192 -0.00412 1.07243 D41 3.14024 -0.00006 -0.00244 -0.00138 -0.00382 3.13642 D42 3.12050 -0.00002 -0.00516 0.00192 -0.00325 3.11726 D43 -1.03388 -0.00017 -0.00334 -0.00062 -0.00396 -1.03784 D44 1.02982 -0.00000 -0.00358 -0.00009 -0.00367 1.02615 D45 1.01332 -0.00001 -0.00442 0.00199 -0.00244 1.01088 D46 -3.14107 -0.00016 -0.00260 -0.00055 -0.00315 3.13897 D47 -1.07737 0.00001 -0.00285 -0.00001 -0.00286 -1.08023 D48 -0.00408 -0.00005 -0.00941 -0.00227 -0.01168 -0.01576 D49 -3.12787 -0.00015 -0.01224 -0.00074 -0.01298 -3.14086 D50 2.07624 -0.00017 -0.00923 -0.00169 -0.01092 2.06532 D51 -1.04756 -0.00027 -0.01206 -0.00016 -0.01222 -1.05977 D52 -2.10338 -0.00015 -0.00946 -0.00244 -0.01190 -2.11528 D53 1.05602 -0.00025 -0.01228 -0.00092 -0.01320 1.04282 D54 1.00731 0.00021 0.00216 -0.00389 -0.00173 1.00558 D55 3.10285 0.00021 0.00220 -0.00399 -0.00179 3.10106 D56 -1.09031 0.00025 0.00211 -0.00305 -0.00093 -1.09124 D57 -1.13015 -0.00018 -0.00060 -0.00095 -0.00155 -1.13171 D58 0.96538 -0.00019 -0.00056 -0.00106 -0.00162 0.96377 D59 3.05542 -0.00014 -0.00065 -0.00011 -0.00076 3.05466 D60 3.08788 -0.00007 0.00058 -0.00284 -0.00226 3.08563 D61 -1.09976 -0.00007 0.00063 -0.00295 -0.00232 -1.10208 D62 0.99027 -0.00003 0.00054 -0.00200 -0.00146 0.98881 D63 2.38509 -0.00012 -0.00294 -0.00395 -0.00689 2.37819 D64 -0.78509 -0.00023 -0.00582 -0.00087 -0.00669 -0.79177 D65 -1.74926 -0.00002 -0.00167 -0.00526 -0.00693 -1.75619 D66 1.36375 -0.00014 -0.00456 -0.00217 -0.00673 1.35702 D67 0.32391 -0.00007 -0.00279 -0.00342 -0.00621 0.31770 D68 -2.84626 -0.00019 -0.00567 -0.00034 -0.00601 -2.85227 D69 -0.01600 0.00015 0.00221 0.00077 0.00298 -0.01302 D70 3.14074 0.00013 0.00223 0.00012 0.00235 -3.14009 D71 3.10375 0.00001 -0.00004 0.00037 0.00033 3.10409 D72 -0.02269 -0.00001 -0.00002 -0.00028 -0.00029 -0.02298 D73 2.86617 -0.00001 -0.00067 0.00082 0.00015 2.86632 D74 -0.27591 -0.00002 -0.00105 0.00071 -0.00033 -0.27624 D75 -0.29136 0.00002 -0.00069 0.00151 0.00081 -0.29054 D76 2.84975 0.00000 -0.00106 0.00140 0.00033 2.85008 D77 3.13108 -0.00002 -0.00056 -0.00019 -0.00076 3.13032 D78 -0.02922 -0.00002 -0.00034 -0.00076 -0.00110 -0.03032 D79 -0.01003 -0.00001 -0.00020 -0.00009 -0.00029 -0.01031 D80 3.11285 -0.00001 0.00003 -0.00066 -0.00062 3.11223 D81 -3.13417 0.00002 0.00049 0.00025 0.00075 -3.13342 D82 -0.00122 0.00002 0.00030 0.00067 0.00097 -0.00025 D83 0.00694 0.00001 0.00013 0.00015 0.00028 0.00722 D84 3.13989 0.00000 -0.00007 0.00057 0.00050 3.14039 D85 0.00631 0.00000 0.00012 -0.00013 -0.00001 0.00630 D86 3.13827 0.00000 0.00023 -0.00023 -0.00000 3.13827 D87 -3.11681 0.00001 -0.00011 0.00044 0.00033 -3.11647 D88 0.01515 0.00001 0.00000 0.00033 0.00034 0.01549 D89 3.13838 0.00001 0.00024 0.00023 0.00047 3.13885 D90 0.00059 0.00000 0.00002 0.00029 0.00031 0.00090 D91 0.00639 0.00001 0.00013 0.00033 0.00046 0.00684 D92 -3.13140 0.00000 -0.00009 0.00039 0.00030 -3.13110 D93 -3.14141 -0.00001 -0.00031 -0.00017 -0.00048 3.14130 D94 0.00379 -0.00001 -0.00009 -0.00047 -0.00056 0.00322 D95 -0.00363 -0.00001 -0.00009 -0.00023 -0.00032 -0.00394 D96 3.14157 -0.00000 0.00013 -0.00053 -0.00041 3.14117 D97 -0.00021 0.00000 0.00001 0.00001 0.00002 -0.00018 D98 -3.13312 0.00000 0.00021 -0.00040 -0.00019 -3.13331 D99 3.13777 -0.00000 -0.00020 0.00031 0.00011 3.13788 D100 0.00486 0.00000 -0.00000 -0.00010 -0.00011 0.00475 D101 -3.12509 -0.00003 -0.00095 0.00039 -0.00057 -3.12566 D102 0.01721 -0.00009 -0.00149 -0.00058 -0.00207 0.01515 D103 -0.00033 0.00006 0.00172 -0.00106 0.00066 0.00033 D104 -3.14121 0.00001 0.00119 -0.00203 -0.00084 3.14114 D105 -0.01156 -0.00014 -0.00072 -0.00161 -0.00233 -0.01390 D106 3.12504 0.00005 0.00085 -0.00006 0.00079 3.12583 D107 -3.13590 -0.00024 -0.00347 -0.00013 -0.00360 -3.13950 D108 0.00070 -0.00005 -0.00190 0.00143 -0.00048 0.00022 D109 3.14113 -0.00003 -0.00058 0.00033 -0.00025 3.14088 D110 -0.00044 -0.00002 -0.00039 0.00016 -0.00023 -0.00067 D111 -0.00118 0.00003 -0.00005 0.00131 0.00126 0.00009 D112 3.14044 0.00003 0.00014 0.00114 0.00128 -3.14147 D113 -3.14073 -0.00003 -0.00067 0.00027 -0.00040 -3.14113 D114 0.00015 0.00002 0.00022 -0.00010 0.00012 0.00027 D115 0.00084 -0.00003 -0.00086 0.00044 -0.00042 0.00042 D116 -3.14147 0.00001 0.00003 0.00007 0.00011 -3.14136 D117 -0.00047 0.00004 0.00070 -0.00011 0.00060 0.00013 D118 3.14126 0.00008 0.00129 -0.00002 0.00127 -3.14065 D119 -3.14133 -0.00000 -0.00020 0.00027 0.00007 -3.14126 D120 0.00040 0.00004 0.00039 0.00035 0.00074 0.00114 D121 3.13638 0.00018 0.00224 0.00067 0.00291 3.13929 D122 -0.00030 -0.00000 0.00070 -0.00085 -0.00016 -0.00046 D123 -0.00535 0.00014 0.00167 0.00059 0.00226 -0.00309 D124 3.14115 -0.00004 0.00012 -0.00094 -0.00082 3.14034 Item Value Threshold Converged? Maximum Force 0.001120 0.000002 NO RMS Force 0.000193 0.000001 NO Maximum Displacement 0.065647 0.000006 NO RMS Displacement 0.016063 0.000004 NO Predicted change in Energy=-2.617863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.952974 6.684932 2 9 0 -2.002053 10.813622 2.801178 3 9 0 2.382251 9.371757 -0.037816 4 8 0 1.074732 8.421278 4.473196 5 7 0 1.116766 11.190170 5.099581 6 7 0 2.113941 10.914068 5.964377 7 7 0 2.718053 12.586433 4.567181 8 7 0 -0.490878 7.385141 6.487228 9 7 0 3.775132 4.247722 11.979102 10 6 0 3.047410 11.776682 5.605363 11 6 0 1.494045 12.183553 4.275634 12 6 0 -0.111195 10.429623 5.116400 13 6 0 -0.060122 9.191738 4.181179 14 6 0 -1.359118 8.343314 4.375235 15 6 0 -1.376982 7.122893 3.447767 16 6 0 -1.479981 7.889549 5.803167 17 6 0 -2.189251 7.257616 8.040528 18 6 0 -0.866350 7.027699 7.763472 19 6 0 2.990685 4.719750 11.262889 20 6 0 0.124509 6.441572 8.675663 21 6 0 -0.113539 6.367738 10.055533 22 6 0 0.820203 5.801580 10.907023 23 6 0 2.022568 5.301856 10.387793 24 6 0 2.275922 5.377503 9.012092 25 6 0 1.332508 5.942960 8.169205 26 6 0 0.063402 9.647997 2.733034 27 6 0 1.180385 9.293929 1.975952 28 6 0 1.295054 9.728441 0.664832 29 6 0 0.330747 10.515280 0.055544 30 6 0 -0.788345 10.875553 0.798633 31 6 0 -0.901089 10.441063 2.108888 32 1 0 3.999314 11.825931 6.117020 33 1 0 0.853145 12.579882 3.500331 34 1 0 0.896887 7.982251 5.328018 35 1 0 -2.216904 8.980872 4.143292 36 1 0 -2.739707 7.040470 8.944688 37 1 0 -1.029467 6.771771 10.474154 38 1 0 0.629036 5.751460 11.973464 39 1 0 3.206727 4.990949 8.611142 40 1 0 1.523475 5.995422 7.103193 41 1 0 1.954028 8.679948 2.419862 42 1 0 0.454695 10.836178 -0.972561 43 1 0 -1.575582 11.488951 0.374404 44 1 0 -0.936944 11.086485 4.837960 45 1 0 -0.257790 10.103170 6.147455 46 1 0 -0.496194 6.501333 3.624817 47 1 0 -2.271743 6.521337 3.627204 48 1 0 -1.378806 7.435545 2.400735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920312 0.000000 3 F 8.711278 5.418577 0.000000 4 O 4.636241 4.240938 4.791894 0.000000 5 N 5.451466 3.892489 5.594723 2.839170 0.000000 6 N 5.929893 5.192044 6.202986 3.085057 1.348504 7 N 7.638142 5.342380 5.626091 4.478599 2.190233 8 N 2.553851 5.255958 7.401197 2.753369 4.357561 9 N 9.343105 12.677586 13.137814 9.002742 10.128786 10 C 7.213240 5.855597 6.170217 4.053640 2.080192 11 C 6.607304 4.034034 5.225031 3.790721 1.344633 12 C 4.096788 3.013810 5.822567 2.419417 1.444508 13 C 4.035817 2.882014 4.878270 1.402418 2.494446 14 C 2.844554 2.998906 5.876270 2.437067 3.841779 15 C 3.703425 3.798720 5.598081 2.957737 5.048763 16 C 1.735068 4.223115 7.157574 2.928842 4.258196 17 C 1.713281 6.334904 9.519867 4.973284 5.919789 18 C 2.541084 6.344083 8.769727 4.066421 5.324963 19 C 8.183902 11.561283 12.235902 7.966939 9.130404 20 C 3.980143 7.625395 9.466155 4.741612 6.026784 21 C 4.695753 8.715390 10.822606 6.065600 7.023600 22 C 6.069801 9.939336 11.617902 6.951384 7.927877 23 C 6.759786 10.204600 11.197624 6.753640 7.966047 24 C 6.292796 9.296661 9.892735 5.595445 7.102006 25 C 4.977963 7.978619 8.956216 4.457465 6.082956 26 C 5.264026 2.372641 3.623670 2.357072 3.014700 27 C 6.420496 3.621930 2.346444 2.647435 3.654701 28 C 7.590103 4.075844 1.342734 4.032475 4.672841 29 C 7.837636 3.615172 2.350538 4.945099 5.149331 30 C 6.925492 2.342458 3.607454 4.795512 4.714508 31 C 5.605652 1.352844 4.065965 3.684203 3.684718 32 H 7.995915 6.930800 6.820548 4.779854 3.122252 33 H 6.796241 3.429379 5.014849 4.276628 2.135040 34 H 4.100931 4.775503 5.738398 0.977290 3.223551 35 H 2.843959 2.281754 6.227895 3.355122 4.112037 36 H 2.448174 7.247311 10.599751 6.037451 6.846696 37 H 4.419336 8.726800 11.353469 6.569629 7.281113 38 H 6.766791 10.801802 12.666932 7.973744 8.778822 39 H 7.118439 9.736046 9.730145 5.782315 7.424914 40 H 4.921860 7.358785 7.945510 3.605972 5.582588 41 H 6.557006 4.510936 2.588852 2.248611 3.766048 42 H 8.871231 4.503024 2.594946 5.989361 6.118378 43 H 7.367395 2.554835 4.507424 5.764969 5.446587 44 H 4.168390 2.314604 6.142519 3.359050 2.072902 45 H 3.504892 3.839891 6.764788 2.721675 2.041816 46 H 4.195931 4.641318 5.471715 2.621783 5.173178 47 H 3.448328 4.379356 6.573957 3.940098 5.953813 48 H 4.600363 3.458351 4.882724 3.359555 5.254413 6 7 8 9 10 6 N 0.000000 7 N 2.261397 0.000000 8 N 4.417214 6.406033 0.000000 9 N 9.131081 11.206609 7.629083 0.000000 10 C 1.320743 1.357201 5.708135 9.891379 0.000000 11 C 2.201753 1.321177 5.644097 11.292661 2.084866 12 C 2.430016 3.599738 3.360387 10.020784 3.468492 13 C 3.297388 4.403545 2.960947 9.998003 4.285673 14 C 4.603942 5.887633 2.476379 10.047546 5.720028 15 C 5.735231 6.919008 3.176834 10.372779 6.774084 16 C 4.699997 6.419647 1.304105 8.889391 5.970444 17 C 6.016436 8.033807 2.305098 7.755365 7.333117 18 C 5.217541 7.346002 1.377513 6.858801 6.521334 19 C 8.198322 10.333999 6.483250 1.162380 9.044950 20 C 5.595724 7.833608 2.461356 5.390059 6.814212 21 C 6.509096 8.764251 3.729651 4.828701 7.684549 22 C 7.227796 9.477851 4.874544 3.506485 8.292762 23 C 7.146459 9.350310 5.086442 2.591321 8.114513 24 C 6.322053 8.480648 4.249792 3.511009 7.290439 25 C 5.493980 7.683101 2.869437 4.832759 6.598977 26 C 4.031032 4.364135 4.418339 11.332682 4.656810 27 C 4.404987 4.463123 5.175733 11.500432 4.777287 28 C 5.491946 5.041961 6.525405 12.814124 5.628046 29 C 6.184911 5.508518 7.199958 13.903859 6.306495 30 C 5.925340 5.424379 6.680687 13.775208 6.215280 31 C 4.917208 4.872782 5.355072 12.555702 5.440576 32 H 2.099864 2.149882 6.326097 9.583502 1.081823 33 H 3.230490 2.148510 6.141115 12.241424 3.145010 34 H 3.237549 5.009392 1.904258 8.152786 4.370284 35 H 5.080336 6.126463 3.319573 10.941075 6.137362 36 H 6.888026 8.927901 3.348902 7.710399 8.189843 37 H 6.883148 9.096513 4.069629 5.632039 8.085493 38 H 8.060185 10.292419 5.832830 3.487002 9.094204 39 H 6.578973 8.618805 4.890342 3.495515 7.423360 40 H 5.083171 7.162388 2.523559 5.647911 6.163509 41 H 4.192904 4.522757 4.919101 10.692993 4.575222 42 H 7.133041 6.234975 8.273585 14.905657 7.132727 43 H 6.722416 6.100750 7.442074 14.687905 6.986972 44 H 3.256753 3.960072 4.076642 10.953002 4.115867 45 H 2.513201 4.185631 2.749083 9.195588 3.744176 46 H 5.635475 6.946069 2.995753 9.649718 6.656501 47 H 6.632698 7.909931 3.478128 10.558798 7.734672 48 H 6.082676 6.928880 4.182150 11.334478 6.979004 11 12 13 14 15 11 C 0.000000 12 C 2.521894 0.000000 13 C 3.372731 1.552290 0.000000 14 C 4.785174 2.541520 1.563608 0.000000 15 C 5.876941 3.914207 2.559713 1.532953 0.000000 16 C 5.442119 2.966008 2.518440 1.503164 2.479169 17 C 7.211515 4.788577 4.813376 3.911807 4.665982 18 C 6.657275 4.376110 4.262146 3.667944 4.346851 19 C 10.332958 8.944476 8.913850 8.915761 9.269722 20 C 7.362488 5.350557 5.272370 4.930665 5.481749 21 C 8.355553 6.394838 6.518118 6.141674 6.769720 22 C 9.228161 7.471118 7.583213 7.339898 7.887584 23 C 9.219305 7.657319 7.615171 7.539040 7.939589 24 C 8.328727 6.811657 6.583556 6.596211 6.881265 25 C 7.357377 5.615518 5.329008 5.234574 5.570058 26 C 3.294753 2.514329 1.523337 2.534281 2.993610 27 C 3.706325 3.580557 2.532258 3.620677 3.663300 28 C 4.370934 4.720768 3.806475 4.767630 4.655468 29 C 4.684608 5.080837 4.350334 5.121797 5.092328 30 C 4.360012 4.393233 3.848007 4.419287 4.631076 31 C 3.669840 3.109532 2.561724 3.121966 3.609616 32 H 3.129692 4.455020 5.212051 6.623838 7.625486 33 H 1.081168 2.857489 3.574511 4.858813 5.895333 34 H 4.372076 2.655305 1.921969 2.475423 3.073161 35 H 4.903654 2.734928 2.167396 1.093652 2.154370 36 H 8.134865 5.749020 5.873597 4.948063 5.663917 37 H 8.606809 6.551995 6.811564 6.306761 7.043733 38 H 10.068597 8.333816 8.545768 8.270644 8.865238 39 H 8.571083 7.266430 6.924125 7.073062 7.226065 40 H 6.803596 5.126561 4.611115 4.611257 4.800622 41 H 3.991330 3.820709 2.724146 3.861831 3.817936 42 H 5.517174 6.128699 5.434175 6.172779 6.056635 43 H 5.012452 5.074754 4.697376 5.093970 5.342983 44 H 2.725707 1.091264 2.188662 2.813775 4.223308 45 H 3.301611 1.091392 2.176240 2.729611 4.174081 46 H 6.055761 4.219539 2.781722 2.168101 1.092461 47 H 6.830981 4.707481 3.511295 2.170723 1.093007 48 H 5.857653 4.236293 2.827211 2.173265 1.092717 16 17 18 19 20 16 C 0.000000 17 C 2.430676 0.000000 18 C 2.227582 1.371018 0.000000 19 C 7.735828 6.607277 5.696426 0.000000 20 C 3.594754 2.534326 1.468822 4.227691 0.000000 21 C 4.718653 3.026666 2.501163 3.716152 1.402198 22 C 5.974931 4.403821 3.772232 2.451120 2.423334 23 C 6.323195 5.203275 4.267486 1.428948 2.798744 24 C 5.542055 4.941309 3.762455 2.451451 2.423635 25 C 4.159018 3.761338 2.485207 3.717079 1.401562 26 C 3.860037 6.241623 5.747670 10.276918 6.752757 27 C 4.867999 7.230498 6.543723 10.509401 7.357781 28 C 6.122486 8.523277 7.896605 11.844027 8.737683 29 C 6.573308 8.984583 8.544496 12.894496 9.536461 30 C 5.868556 8.215659 7.957452 12.715174 9.085213 31 C 4.526924 6.854054 6.605043 11.474976 7.756953 32 H 6.753983 7.928917 7.029120 8.831484 7.109999 33 H 5.722391 7.628635 7.208174 11.252025 8.061874 34 H 2.425667 4.172176 3.154617 7.088766 3.765234 35 H 2.118780 4.261318 4.329502 9.796163 5.698478 36 H 3.489555 1.080583 2.214702 6.602817 2.938501 37 H 4.823952 2.739284 2.727619 4.581978 2.162236 38 H 6.862356 5.067468 4.646396 2.673337 3.406801 39 H 6.184807 5.880473 4.632154 2.674320 3.407131 40 H 3.781339 4.031881 2.685671 4.591636 2.151469 41 H 4.885069 7.126126 6.264074 9.744586 6.891481 42 H 7.637806 10.051484 9.621223 13.912159 10.607064 43 H 6.514316 8.777827 8.660491 13.609996 9.862923 44 H 3.383329 5.146353 5.003733 9.861100 6.117995 45 H 2.551941 3.925741 3.527092 8.105644 4.466014 46 H 2.764089 4.789249 4.188382 8.583269 5.089193 47 H 2.689556 4.475081 4.397755 9.446828 5.588858 48 H 3.434079 5.700504 5.402582 10.247232 6.528603 21 22 23 24 25 21 C 0.000000 22 C 1.384718 0.000000 23 C 2.410281 1.401786 0.000000 24 C 2.789061 2.426875 1.400880 0.000000 25 C 2.414482 2.788923 2.410255 1.385724 0.000000 26 C 8.025609 9.065416 9.017905 7.909421 6.699991 27 C 8.690021 9.596367 9.349064 8.126861 7.043332 28 C 10.072921 10.979444 10.707937 9.464117 8.405170 29 C 10.835094 11.841162 11.696043 10.507151 9.367024 30 C 10.318234 11.424192 11.441998 10.347908 9.118872 31 C 8.964451 10.094297 10.173470 9.131663 7.870790 32 H 7.887922 8.327286 8.044289 7.275559 6.777365 33 H 9.082724 10.040197 10.088327 9.180309 8.128770 34 H 5.096765 5.990534 5.835495 4.717929 3.524318 35 H 6.797589 8.067216 8.396552 7.541550 6.167270 36 H 2.929728 4.249537 5.271110 5.284557 4.288221 37 H 1.085085 2.133056 3.388662 3.873914 3.402741 38 H 2.147016 1.084599 2.158339 3.409077 3.873491 39 H 3.873756 3.409353 2.157634 1.084704 2.148099 40 H 3.396285 3.873150 3.393925 2.142871 1.084252 41 H 8.241639 9.033408 8.654717 7.380193 6.397838 42 H 11.912543 12.907566 12.733600 11.524204 10.406056 43 H 11.049373 12.207458 12.308322 11.260264 9.998696 44 H 7.082911 8.237191 8.545249 7.767777 6.534788 45 H 5.408080 6.505323 6.799494 6.079290 4.891203 46 H 6.443475 7.433241 7.315787 6.162008 4.930252 47 H 6.782688 7.941911 8.101469 7.140493 5.827085 48 H 7.831797 8.936577 8.939523 7.829599 6.546318 26 27 28 29 30 26 C 0.000000 27 C 1.395059 0.000000 28 C 2.408506 1.385996 0.000000 29 C 2.827120 2.429310 1.385726 0.000000 30 C 2.444233 2.786308 2.382083 1.390807 0.000000 31 C 1.395978 2.380362 2.723265 2.395652 1.385013 32 H 5.629047 5.613006 6.437302 7.205393 7.218735 33 H 3.131834 3.637073 4.045498 4.049943 3.591434 34 H 3.194268 3.610709 4.995300 5.876711 5.632631 35 H 2.762911 4.041898 4.999239 5.055157 4.100895 36 H 7.296661 8.307135 9.594816 10.025910 9.212702 37 H 8.330185 9.135873 10.505623 11.153989 10.512606 38 H 10.044326 10.620891 12.006045 12.838215 12.375061 39 H 8.131467 8.163789 9.446808 10.582427 10.565248 40 H 5.879745 6.106264 7.445811 8.457013 8.301064 41 H 2.147013 1.082845 2.147956 3.404921 3.869067 42 H 3.911051 3.405713 2.148101 1.084130 2.164215 43 H 3.411527 3.870198 3.379984 2.164208 1.084421 44 H 2.738732 3.985904 4.923525 4.980443 4.047559 45 H 3.459568 4.486051 5.710596 6.134133 5.430282 46 H 3.318120 3.650791 4.731206 5.434641 5.215983 47 H 4.003554 4.725578 5.637659 5.956617 5.400044 48 H 2.661828 3.191159 3.926864 4.231697 3.840447 31 32 33 34 35 31 C 0.000000 32 H 6.480505 0.000000 33 H 3.096449 4.160996 0.000000 34 H 4.431848 5.002146 4.947784 0.000000 35 H 2.828838 7.115570 4.774041 3.478004 0.000000 36 H 7.853198 8.735603 8.557727 5.214601 5.204987 37 H 9.135528 8.355705 9.268905 5.626617 6.809549 38 H 11.029212 9.086029 10.884464 7.014993 8.935327 39 H 9.426411 7.318868 9.447309 5.006212 8.080653 40 H 7.112336 6.410706 7.535587 2.737032 5.627110 41 H 3.368965 5.267768 4.193905 3.172018 4.522990 42 H 3.389630 7.987871 4.817263 6.930925 6.062305 43 H 2.135753 8.010660 4.106125 6.553498 4.572337 44 H 2.804584 5.152613 2.687732 3.638593 2.560169 45 H 4.103417 4.592578 3.791509 2.550108 3.018998 46 H 4.240691 7.400812 6.227758 2.652298 3.062315 47 H 4.421338 8.582777 6.818137 3.881656 2.513696 48 H 3.057209 7.874671 5.714448 3.747886 2.475267 36 37 38 39 40 36 H 0.000000 37 H 2.310062 0.000000 38 H 4.709932 2.457559 0.000000 39 H 6.298562 4.958577 4.304426 0.000000 40 H 4.760038 4.299258 4.957730 2.473098 0.000000 41 H 8.203194 8.798523 10.079829 7.315047 5.415315 42 H 11.088887 12.237215 13.909863 11.558016 9.475917 43 H 9.725941 11.160420 13.126970 11.529890 9.222777 44 H 6.040315 7.098732 9.046005 8.280246 6.091294 45 H 4.833690 5.514892 7.325723 6.648867 4.578202 46 H 5.798711 6.875386 8.457444 6.391895 4.053900 47 H 5.363220 6.963239 8.869458 7.562762 5.173274 48 H 6.695629 8.108189 9.924954 8.097674 5.710542 41 42 43 44 45 41 H 0.000000 42 H 4.290205 0.000000 43 H 4.953034 2.522390 0.000000 44 H 4.471726 5.980089 4.526938 0.000000 45 H 4.562088 7.193021 6.081536 1.772833 0.000000 46 H 3.493118 6.389910 6.050339 4.763360 4.403835 47 H 4.896368 6.870891 5.978506 4.907973 4.820498 48 H 3.557624 5.128855 4.535949 4.411878 4.734005 46 47 48 46 H 0.000000 47 H 1.775663 0.000000 48 H 1.774862 1.771253 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303491 0.0726582 0.0656634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7627103268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.002033 0.004180 -0.006119 Rot= 1.000000 -0.000186 0.000070 0.000104 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1333 709. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949307 A.U. after 9 cycles NFock= 9 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 0.000093463 -0.000041649 0.000028423 2 9 -0.000038409 0.000114390 0.000046303 3 9 -0.000097511 0.000036037 0.000052615 4 8 -0.000088419 0.000131990 -0.000144024 5 7 -0.000186970 -0.000268996 -0.000025615 6 7 -0.000000594 0.000210241 -0.000144913 7 7 -0.000145157 -0.000069695 0.000183637 8 7 -0.000066938 -0.000190979 0.000104743 9 7 0.000064301 -0.000064639 -0.000158188 10 6 0.000360914 -0.000031780 0.000043428 11 6 -0.000026977 0.000132759 -0.000086986 12 6 0.000038334 0.000188796 0.000034208 13 6 0.000212850 -0.000199453 0.000142052 14 6 0.000026445 -0.000030840 0.000080082 15 6 -0.000051116 0.000002613 -0.000007901 16 6 -0.000141549 0.000036532 -0.000030322 17 6 -0.000014674 -0.000018292 0.000121962 18 6 -0.000075631 0.000063899 -0.000024227 19 6 -0.000186849 0.000142303 0.000297090 20 6 -0.000035390 0.000019628 -0.000004248 21 6 0.000027558 -0.000034150 0.000103855 22 6 -0.000128070 0.000052684 0.000019891 23 6 0.000188747 -0.000104496 -0.000179118 24 6 -0.000083886 0.000046001 -0.000068496 25 6 0.000117915 -0.000042926 -0.000039008 26 6 0.000071838 0.000046107 -0.000032033 27 6 -0.000011641 0.000011716 0.000041126 28 6 0.000146437 -0.000052664 -0.000149594 29 6 -0.000037135 0.000035188 0.000040072 30 6 -0.000005432 0.000001006 0.000026534 31 6 0.000073370 -0.000072196 -0.000105733 32 1 0.000019494 0.000003644 0.000020353 33 1 -0.000004002 -0.000042031 -0.000020398 34 1 0.000012438 0.000069125 -0.000158049 35 1 0.000024214 -0.000077587 -0.000006683 36 1 -0.000013952 -0.000004092 0.000016043 37 1 0.000003735 -0.000006885 0.000017989 38 1 -0.000015049 -0.000001361 0.000020315 39 1 0.000024125 -0.000010617 -0.000024300 40 1 0.000008714 -0.000007736 0.000001946 41 1 -0.000014749 0.000001369 0.000027563 42 1 0.000014943 -0.000005515 -0.000005507 43 1 -0.000009586 -0.000000047 0.000008260 44 1 -0.000040304 -0.000008395 -0.000035893 45 1 -0.000057400 0.000028067 -0.000012093 46 1 0.000016724 0.000012441 0.000010351 47 1 0.000026218 0.000017396 0.000004441 48 1 0.000004617 -0.000016910 -0.000029948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360914 RMS 0.000090970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382789 RMS 0.000075896 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.34D-05 DEPred=-2.62D-05 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 3.5676D-01 1.3141D-01 Trust test= 8.95D-01 RLast= 4.38D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00331 0.00613 0.00723 0.00782 Eigenvalues --- 0.01099 0.01177 0.01308 0.01497 0.01654 Eigenvalues --- 0.01711 0.01757 0.01801 0.01951 0.02009 Eigenvalues --- 0.02079 0.02081 0.02141 0.02148 0.02162 Eigenvalues --- 0.02181 0.02183 0.02188 0.02205 0.02213 Eigenvalues --- 0.02219 0.02225 0.02237 0.02245 0.02252 Eigenvalues --- 0.02265 0.02269 0.02284 0.02374 0.02471 Eigenvalues --- 0.02504 0.02537 0.03215 0.04181 0.04510 Eigenvalues --- 0.05018 0.05401 0.05523 0.05591 0.05627 Eigenvalues --- 0.05905 0.06828 0.07323 0.09585 0.12717 Eigenvalues --- 0.15621 0.15858 0.15978 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16037 0.16089 0.16799 Eigenvalues --- 0.18232 0.18774 0.20724 0.21932 0.21978 Eigenvalues --- 0.22364 0.22841 0.23239 0.23528 0.23628 Eigenvalues --- 0.23817 0.24094 0.24551 0.24922 0.24967 Eigenvalues --- 0.24989 0.24999 0.24999 0.25163 0.25387 Eigenvalues --- 0.26193 0.27383 0.28519 0.29185 0.29558 Eigenvalues --- 0.30618 0.31658 0.33470 0.34386 0.34453 Eigenvalues --- 0.34515 0.34576 0.34604 0.34755 0.35328 Eigenvalues --- 0.35419 0.35426 0.35453 0.35481 0.35500 Eigenvalues --- 0.35631 0.35777 0.35849 0.35865 0.35968 Eigenvalues --- 0.37593 0.38721 0.41012 0.41717 0.42451 Eigenvalues --- 0.42999 0.43148 0.44663 0.45504 0.46305 Eigenvalues --- 0.46731 0.46758 0.47000 0.47089 0.47614 Eigenvalues --- 0.47751 0.48115 0.48347 0.49602 0.52182 Eigenvalues --- 0.52442 0.53836 0.54409 0.56738 0.59552 Eigenvalues --- 0.63334 0.64455 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.75737254D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79122 0.08848 2.96663 -0.91684 -0.62611 RFO-DIIS coefs: -0.46050 -0.84288 Iteration 1 RMS(Cart)= 0.00614296 RMS(Int)= 0.00001409 Iteration 2 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27880 0.00003 0.00023 -0.00053 -0.00029 3.27851 R2 3.23763 -0.00001 -0.00011 0.00032 0.00021 3.23784 R3 2.55650 0.00009 -0.00010 0.00033 0.00023 2.55673 R4 2.53740 -0.00012 0.00010 -0.00055 -0.00045 2.53695 R5 2.65019 -0.00023 0.00007 -0.00101 -0.00094 2.64924 R6 1.84681 -0.00017 -0.00009 0.00017 0.00008 1.84689 R7 2.54830 0.00009 0.00014 -0.00016 -0.00002 2.54828 R8 2.54099 0.00005 -0.00011 0.00020 0.00009 2.54108 R9 2.72972 -0.00002 0.00024 -0.00089 -0.00065 2.72907 R10 2.49584 0.00004 -0.00002 0.00007 0.00005 2.49590 R11 2.56474 -0.00003 0.00009 -0.00018 -0.00010 2.56464 R12 2.49666 0.00008 0.00021 -0.00043 -0.00022 2.49645 R13 2.46440 0.00008 0.00000 0.00010 0.00010 2.46451 R14 2.60312 0.00006 0.00011 -0.00013 -0.00002 2.60311 R15 2.19658 -0.00003 0.00007 -0.00018 -0.00011 2.19647 R16 2.04435 0.00003 0.00004 -0.00001 0.00003 2.04438 R17 2.04311 0.00000 -0.00004 0.00011 0.00007 2.04318 R18 2.93340 0.00008 0.00018 -0.00048 -0.00030 2.93310 R19 2.06219 0.00003 -0.00011 0.00020 0.00008 2.06227 R20 2.06243 -0.00001 -0.00011 0.00026 0.00015 2.06259 R21 2.95479 0.00032 0.00021 -0.00100 -0.00078 2.95401 R22 2.87869 0.00009 0.00006 -0.00019 -0.00013 2.87856 R23 2.89686 0.00000 -0.00004 -0.00008 -0.00012 2.89674 R24 2.84057 0.00027 0.00019 -0.00011 0.00008 2.84065 R25 2.06670 -0.00006 -0.00011 0.00024 0.00013 2.06684 R26 2.06445 0.00001 0.00001 -0.00000 0.00001 2.06446 R27 2.06548 -0.00003 -0.00008 0.00008 0.00000 2.06549 R28 2.06494 0.00002 0.00004 0.00004 0.00007 2.06501 R29 2.59085 -0.00005 -0.00002 -0.00004 -0.00007 2.59078 R30 2.04201 0.00002 0.00004 -0.00004 0.00000 2.04201 R31 2.77567 -0.00001 0.00001 -0.00009 -0.00008 2.77559 R32 2.70032 -0.00003 -0.00018 0.00029 0.00011 2.70043 R33 2.64977 0.00008 0.00017 -0.00026 -0.00009 2.64968 R34 2.64857 0.00009 0.00024 -0.00034 -0.00010 2.64847 R35 2.61674 -0.00009 -0.00006 -0.00008 -0.00013 2.61660 R36 2.05051 0.00000 -0.00004 0.00009 0.00006 2.05057 R37 2.64899 0.00010 0.00020 -0.00023 -0.00004 2.64896 R38 2.04959 0.00002 0.00001 0.00004 0.00005 2.04964 R39 2.64728 0.00005 0.00014 -0.00020 -0.00006 2.64722 R40 2.61864 -0.00008 -0.00008 0.00002 -0.00006 2.61858 R41 2.04979 0.00003 0.00003 0.00002 0.00005 2.04984 R42 2.04894 -0.00000 -0.00001 0.00005 0.00004 2.04898 R43 2.63628 -0.00000 0.00009 -0.00021 -0.00012 2.63616 R44 2.63802 0.00002 -0.00004 0.00005 0.00001 2.63803 R45 2.61915 0.00007 0.00002 0.00009 0.00011 2.61927 R46 2.04628 0.00000 0.00001 -0.00000 0.00001 2.04629 R47 2.61864 0.00002 0.00007 -0.00006 0.00001 2.61865 R48 2.62824 -0.00000 -0.00006 0.00013 0.00006 2.62831 R49 2.04871 0.00001 0.00003 -0.00005 -0.00002 2.04869 R50 2.61729 -0.00004 0.00004 -0.00015 -0.00011 2.61719 R51 2.04926 0.00000 -0.00001 0.00004 0.00003 2.04929 A1 1.56447 0.00016 0.00011 0.00012 0.00024 1.56471 A2 1.85633 -0.00002 -0.00054 -0.00150 -0.00205 1.85428 A3 1.91426 -0.00014 -0.00013 -0.00012 -0.00025 1.91401 A4 2.10987 0.00015 -0.00014 0.00075 0.00060 2.11048 A5 2.25832 -0.00001 0.00026 -0.00056 -0.00031 2.25801 A6 1.78707 0.00022 0.00033 0.00015 0.00049 1.78755 A7 1.78410 0.00018 0.00022 0.00031 0.00053 1.78463 A8 1.96017 0.00006 -0.00008 0.00029 0.00021 1.96039 A9 2.01097 -0.00023 -0.00037 -0.00027 -0.00064 2.01033 A10 2.12124 0.00011 0.00018 0.00012 0.00031 2.12155 A11 2.15095 0.00012 0.00018 0.00013 0.00032 2.15127 A12 1.92838 -0.00004 -0.00005 -0.00008 -0.00013 1.92824 A13 2.14588 -0.00001 -0.00013 0.00006 -0.00009 2.14580 A14 2.20887 0.00004 0.00021 0.00003 0.00023 2.20910 A15 1.96588 -0.00001 -0.00024 -0.00009 -0.00034 1.96554 A16 1.90008 0.00001 0.00026 -0.00019 0.00008 1.90016 A17 1.85737 0.00004 0.00006 0.00040 0.00046 1.85784 A18 1.92963 -0.00003 0.00015 -0.00066 -0.00051 1.92913 A19 1.91246 0.00001 0.00001 0.00022 0.00023 1.91270 A20 1.89595 -0.00001 -0.00026 0.00037 0.00012 1.89607 A21 1.91695 0.00010 0.00015 0.00039 0.00053 1.91748 A22 1.92658 0.00006 -0.00020 -0.00076 -0.00098 1.92561 A23 1.87221 -0.00013 -0.00010 0.00013 0.00004 1.87226 A24 1.90774 -0.00003 0.00003 -0.00009 -0.00007 1.90766 A25 1.91406 -0.00008 -0.00008 0.00020 0.00013 1.91419 A26 1.92609 0.00007 0.00022 0.00013 0.00035 1.92644 A27 1.94612 -0.00013 -0.00016 -0.00049 -0.00067 1.94545 A28 1.92676 0.00038 0.00002 -0.00124 -0.00123 1.92553 A29 1.88489 -0.00009 0.00023 0.00015 0.00039 1.88529 A30 1.91078 -0.00014 0.00041 -0.00025 0.00013 1.91092 A31 1.90356 0.00008 -0.00018 0.00074 0.00056 1.90412 A32 1.89060 -0.00011 -0.00030 0.00118 0.00089 1.89149 A33 1.92358 -0.00004 0.00011 -0.00079 -0.00069 1.92289 A34 1.92663 -0.00001 -0.00017 0.00055 0.00038 1.92702 A35 1.93045 0.00005 0.00002 0.00009 0.00009 1.93055 A36 1.89681 0.00002 0.00002 0.00012 0.00015 1.89696 A37 1.89592 -0.00001 0.00013 -0.00027 -0.00015 1.89577 A38 1.88958 -0.00001 -0.00008 0.00031 0.00023 1.88980 A39 1.98251 -0.00018 -0.00007 -0.00015 -0.00025 1.98227 A40 2.14232 -0.00009 -0.00031 0.00135 0.00100 2.14332 A41 2.15804 0.00027 0.00050 -0.00117 -0.00072 2.15732 A42 1.92787 -0.00011 -0.00011 -0.00007 -0.00020 1.92768 A43 2.10667 0.00005 0.00008 0.00006 0.00014 2.10681 A44 2.24839 0.00006 0.00004 0.00000 0.00004 2.24843 A45 1.98965 0.00007 0.00019 -0.00019 -0.00001 1.98965 A46 2.08869 -0.00004 -0.00006 0.00007 0.00001 2.08870 A47 2.20476 -0.00003 -0.00013 0.00013 0.00000 2.20476 A48 2.11488 0.00000 -0.00006 -0.00004 -0.00010 2.11478 A49 2.09322 -0.00003 -0.00008 0.00017 0.00010 2.09331 A50 2.07509 0.00003 0.00014 -0.00014 0.00000 2.07509 A51 2.10852 -0.00001 -0.00008 0.00013 0.00005 2.10856 A52 2.09827 0.00003 0.00015 -0.00025 -0.00010 2.09816 A53 2.07625 -0.00001 -0.00005 0.00011 0.00005 2.07630 A54 2.09021 -0.00002 -0.00013 0.00021 0.00008 2.09029 A55 2.09979 -0.00000 -0.00013 0.00029 0.00015 2.09995 A56 2.09314 0.00002 0.00027 -0.00050 -0.00024 2.09290 A57 2.09382 -0.00009 -0.00014 0.00001 -0.00013 2.09369 A58 2.09540 0.00006 -0.00016 0.00052 0.00036 2.09575 A59 2.09396 0.00003 0.00029 -0.00052 -0.00023 2.09373 A60 2.09006 -0.00000 -0.00022 0.00045 0.00023 2.09029 A61 2.09318 0.00001 0.00026 -0.00051 -0.00025 2.09293 A62 2.09994 -0.00001 -0.00005 0.00007 0.00002 2.09996 A63 2.10849 -0.00003 0.00000 -0.00014 -0.00013 2.10836 A64 2.08273 0.00003 0.00011 -0.00007 0.00004 2.08277 A65 2.09193 0.00000 -0.00011 0.00021 0.00010 2.09203 A66 2.09996 -0.00005 0.00016 -0.00019 -0.00005 2.09991 A67 2.14024 0.00006 -0.00002 -0.00009 -0.00013 2.14011 A68 2.04287 -0.00002 -0.00008 0.00027 0.00017 2.04305 A69 2.09445 0.00002 0.00005 -0.00009 -0.00005 2.09440 A70 2.08688 -0.00004 0.00006 -0.00036 -0.00031 2.08657 A71 2.10186 0.00002 -0.00008 0.00046 0.00036 2.10222 A72 2.07001 0.00003 -0.00003 0.00022 0.00019 2.07020 A73 2.07624 0.00001 0.00006 -0.00011 -0.00005 2.07619 A74 2.13693 -0.00004 -0.00003 -0.00010 -0.00013 2.13680 A75 2.06247 0.00002 0.00002 0.00012 0.00013 2.06260 A76 2.10073 -0.00002 0.00003 -0.00025 -0.00022 2.10051 A77 2.11998 0.00001 -0.00004 0.00013 0.00009 2.12007 A78 2.08252 0.00001 -0.00003 -0.00001 -0.00004 2.08248 A79 2.11956 0.00001 -0.00004 0.00017 0.00013 2.11969 A80 2.08110 -0.00002 0.00007 -0.00016 -0.00009 2.08101 A81 2.08280 0.00003 -0.00007 0.00001 -0.00007 2.08273 A82 2.05326 -0.00005 -0.00001 0.00017 0.00016 2.05342 A83 2.14712 0.00002 0.00009 -0.00018 -0.00009 2.14704 A84 3.13685 0.00038 0.00087 0.01222 0.01309 3.14994 A85 3.14101 0.00009 0.00036 0.00457 0.00493 3.14593 D1 0.00049 0.00003 0.00017 0.00148 0.00165 0.00214 D2 3.11631 -0.00000 0.00037 0.00256 0.00291 3.11922 D3 0.00702 -0.00002 -0.00004 -0.00123 -0.00128 0.00574 D4 -3.11238 -0.00000 -0.00011 -0.00053 -0.00064 -3.11302 D5 1.26667 0.00007 -0.00012 0.00057 0.00045 1.26712 D6 -0.83809 0.00000 -0.00010 0.00092 0.00082 -0.83727 D7 -2.93729 -0.00004 -0.00018 0.00111 0.00093 -2.93637 D8 0.00345 -0.00002 -0.00000 -0.00056 -0.00057 0.00288 D9 3.10768 0.00000 -0.00065 0.00126 0.00064 3.10832 D10 -0.00406 -0.00002 -0.00013 -0.00025 -0.00039 -0.00445 D11 -3.13451 -0.00001 0.00045 -0.00145 -0.00102 -3.13553 D12 -3.10416 -0.00004 0.00052 -0.00231 -0.00176 -3.10592 D13 0.04857 -0.00003 0.00110 -0.00351 -0.00239 0.04618 D14 -1.57229 -0.00001 -0.00056 0.00067 0.00011 -1.57218 D15 2.56419 0.00003 -0.00078 0.00171 0.00092 2.56511 D16 0.52366 0.00002 -0.00066 0.00116 0.00050 0.52416 D17 1.52378 0.00001 -0.00131 0.00290 0.00159 1.52537 D18 -0.62293 0.00005 -0.00153 0.00394 0.00241 -0.62052 D19 -2.66346 0.00004 -0.00141 0.00339 0.00198 -2.66148 D20 -0.00186 0.00005 0.00016 0.00122 0.00138 -0.00048 D21 3.13310 -0.00001 -0.00011 -0.00020 -0.00031 3.13279 D22 -0.00045 -0.00006 -0.00023 -0.00137 -0.00161 -0.00206 D23 -3.13529 0.00000 0.00003 0.00007 0.00011 -3.13518 D24 0.00267 0.00005 0.00022 0.00092 0.00114 0.00381 D25 3.13263 0.00003 -0.00038 0.00217 0.00179 3.13442 D26 -0.00793 -0.00003 -0.00025 -0.00129 -0.00153 -0.00946 D27 -3.12348 0.00001 -0.00038 -0.00243 -0.00283 -3.12631 D28 0.01366 0.00001 0.00021 0.00031 0.00052 0.01418 D29 -3.14140 -0.00000 0.00014 0.00107 0.00120 -3.14019 D30 0.91881 -0.00006 0.00092 0.00124 0.00216 0.92096 D31 3.03493 0.00006 0.00075 0.00049 0.00124 3.03617 D32 -1.13456 0.00008 0.00099 0.00073 0.00171 -1.13284 D33 3.04890 -0.00008 0.00120 0.00046 0.00166 3.05056 D34 -1.11816 0.00005 0.00103 -0.00029 0.00074 -1.11742 D35 0.99554 0.00007 0.00127 -0.00006 0.00121 0.99676 D36 -1.14508 -0.00010 0.00099 0.00065 0.00164 -1.14344 D37 0.97105 0.00002 0.00082 -0.00010 0.00072 0.97177 D38 3.08475 0.00004 0.00106 0.00014 0.00119 3.08594 D39 -1.05566 0.00009 0.00201 0.00127 0.00328 -1.05238 D40 1.07243 0.00009 0.00237 -0.00025 0.00214 1.07456 D41 3.13642 0.00012 0.00218 0.00056 0.00274 3.13916 D42 3.11726 -0.00006 0.00197 0.00132 0.00328 3.12054 D43 -1.03784 -0.00005 0.00233 -0.00020 0.00214 -1.03570 D44 1.02615 -0.00002 0.00214 0.00061 0.00275 1.02890 D45 1.01088 0.00001 0.00191 0.00104 0.00295 1.01383 D46 3.13897 0.00002 0.00227 -0.00047 0.00180 3.14077 D47 -1.08023 0.00005 0.00208 0.00033 0.00241 -1.07782 D48 -0.01576 0.00005 0.00012 -0.00122 -0.00109 -0.01685 D49 -3.14086 0.00007 -0.00033 -0.00052 -0.00085 3.14148 D50 2.06532 0.00005 0.00019 -0.00056 -0.00036 2.06496 D51 -1.05977 0.00007 -0.00026 0.00015 -0.00012 -1.05989 D52 -2.11528 0.00001 0.00031 -0.00045 -0.00014 -2.11542 D53 1.04282 0.00003 -0.00014 0.00025 0.00010 1.04292 D54 1.00558 0.00015 0.00055 -0.00234 -0.00179 1.00379 D55 3.10106 0.00014 0.00055 -0.00235 -0.00181 3.09925 D56 -1.09124 0.00015 0.00034 -0.00156 -0.00122 -1.09246 D57 -1.13171 -0.00015 0.00038 -0.00027 0.00012 -1.13159 D58 0.96377 -0.00017 0.00038 -0.00028 0.00011 0.96387 D59 3.05466 -0.00015 0.00017 0.00052 0.00069 3.05535 D60 3.08563 0.00001 0.00062 -0.00198 -0.00136 3.08427 D61 -1.10208 -0.00000 0.00062 -0.00199 -0.00137 -1.10346 D62 0.98881 0.00001 0.00041 -0.00120 -0.00079 0.98802 D63 2.37819 -0.00001 0.00130 -0.00057 0.00073 2.37893 D64 -0.79177 -0.00005 0.00149 0.00065 0.00213 -0.78964 D65 -1.75619 -0.00002 0.00134 -0.00218 -0.00084 -1.75703 D66 1.35702 -0.00006 0.00153 -0.00097 0.00056 1.35758 D67 0.31770 -0.00006 0.00117 -0.00074 0.00043 0.31813 D68 -2.85227 -0.00010 0.00136 0.00047 0.00183 -2.85044 D69 -0.01302 0.00001 -0.00008 0.00080 0.00073 -0.01230 D70 -3.14009 0.00002 0.00000 -0.00001 -0.00001 -3.14011 D71 3.10409 -0.00001 -0.00001 0.00003 0.00002 3.10411 D72 -0.02298 0.00001 0.00006 -0.00078 -0.00072 -0.02370 D73 2.86632 0.00002 -0.00022 0.00007 -0.00015 2.86617 D74 -0.27624 0.00001 -0.00019 0.00026 0.00007 -0.27618 D75 -0.29054 0.00000 -0.00030 0.00093 0.00063 -0.28991 D76 2.85008 -0.00000 -0.00027 0.00112 0.00084 2.85092 D77 3.13032 -0.00001 0.00001 0.00016 0.00016 3.13048 D78 -0.03032 -0.00000 0.00017 -0.00029 -0.00012 -0.03044 D79 -0.01031 -0.00000 -0.00002 -0.00003 -0.00005 -0.01036 D80 3.11223 0.00000 0.00014 -0.00048 -0.00033 3.11190 D81 -3.13342 0.00001 -0.00003 -0.00015 -0.00018 -3.13360 D82 -0.00025 0.00000 -0.00011 0.00001 -0.00011 -0.00037 D83 0.00722 -0.00000 -0.00001 0.00003 0.00003 0.00725 D84 3.14039 -0.00000 -0.00009 0.00019 0.00010 3.14049 D85 0.00630 0.00000 0.00005 0.00001 0.00006 0.00637 D86 3.13827 0.00000 0.00010 -0.00018 -0.00009 3.13818 D87 -3.11647 -0.00000 -0.00012 0.00046 0.00034 -3.11613 D88 0.01549 -0.00000 -0.00007 0.00027 0.00019 0.01568 D89 3.13885 0.00000 -0.00002 -0.00011 -0.00013 3.13872 D90 0.00090 -0.00000 -0.00005 0.00000 -0.00005 0.00085 D91 0.00684 -0.00000 -0.00005 0.00007 0.00002 0.00687 D92 -3.13110 -0.00000 -0.00009 0.00019 0.00010 -3.13100 D93 3.14130 -0.00000 -0.00001 0.00012 0.00010 3.14141 D94 0.00322 -0.00000 0.00008 -0.00012 -0.00003 0.00319 D95 -0.00394 0.00000 0.00003 0.00000 0.00003 -0.00392 D96 3.14117 0.00000 0.00012 -0.00023 -0.00011 3.14105 D97 -0.00018 0.00000 -0.00000 -0.00002 -0.00002 -0.00020 D98 -3.13331 0.00000 0.00010 -0.00018 -0.00008 -3.13339 D99 3.13788 -0.00000 -0.00010 0.00022 0.00012 3.13800 D100 0.00475 0.00000 -0.00000 0.00006 0.00006 0.00481 D101 -3.12566 -0.00000 -0.00015 0.00024 0.00008 -3.12558 D102 0.01515 0.00001 0.00007 -0.00040 -0.00032 0.01482 D103 0.00033 -0.00002 0.00029 -0.00043 -0.00015 0.00018 D104 3.14114 -0.00001 0.00050 -0.00106 -0.00055 3.14058 D105 -0.01390 0.00005 0.00028 -0.00084 -0.00056 -0.01446 D106 3.12583 -0.00001 0.00007 -0.00014 -0.00008 3.12575 D107 -3.13950 0.00006 -0.00018 -0.00015 -0.00033 -3.13983 D108 0.00022 0.00001 -0.00040 0.00055 0.00016 0.00038 D109 3.14088 0.00001 -0.00010 0.00010 0.00000 3.14089 D110 -0.00067 0.00001 -0.00002 0.00019 0.00017 -0.00049 D111 0.00009 -0.00000 -0.00034 0.00074 0.00041 0.00050 D112 -3.14147 0.00001 -0.00026 0.00083 0.00058 -3.14088 D113 -3.14113 0.00000 -0.00008 0.00006 -0.00002 -3.14115 D114 0.00027 -0.00000 0.00005 0.00007 0.00013 0.00040 D115 0.00042 -0.00000 -0.00016 -0.00003 -0.00019 0.00023 D116 -3.14136 -0.00001 -0.00003 -0.00002 -0.00005 -3.14141 D117 0.00013 -0.00001 0.00006 0.00013 0.00019 0.00032 D118 -3.14065 -0.00001 0.00008 0.00019 0.00027 -3.14038 D119 -3.14126 -0.00000 -0.00009 0.00012 0.00004 -3.14122 D120 0.00114 -0.00001 -0.00006 0.00018 0.00012 0.00127 D121 3.13929 -0.00005 0.00001 0.00028 0.00030 3.13959 D122 -0.00046 0.00000 0.00023 -0.00041 -0.00018 -0.00064 D123 -0.00309 -0.00004 -0.00001 0.00023 0.00021 -0.00288 D124 3.14034 0.00001 0.00020 -0.00046 -0.00026 3.14008 Item Value Threshold Converged? Maximum Force 0.000383 0.000002 NO RMS Force 0.000076 0.000001 NO Maximum Displacement 0.023285 0.000006 NO RMS Displacement 0.006149 0.000004 NO Predicted change in Energy=-7.044692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976045 7.949716 6.682276 2 9 0 -2.000818 10.815490 2.803902 3 9 0 2.383000 9.374932 -0.036527 4 8 0 1.070443 8.413574 4.470681 5 7 0 1.117149 11.181826 5.102777 6 7 0 2.115432 10.903013 5.965408 7 7 0 2.717617 12.580085 4.573802 8 7 0 -0.494025 7.383225 6.484027 9 7 0 3.785763 4.255796 11.968095 10 6 0 3.049007 11.766255 5.608072 11 6 0 1.493569 12.178043 4.281784 12 6 0 -0.111278 10.422674 5.118931 13 6 0 -0.061966 9.187389 4.180449 14 6 0 -1.361964 8.340711 4.372053 15 6 0 -1.378592 7.120602 3.444257 16 6 0 -1.483632 7.886651 5.799868 17 6 0 -2.190871 7.258251 8.039141 18 6 0 -0.868198 7.028166 7.761307 19 6 0 2.993402 4.732072 11.263599 20 6 0 0.123850 6.444910 8.673976 21 6 0 -0.113140 6.374030 10.054136 22 6 0 0.821668 5.810776 10.906268 23 6 0 2.024213 5.311045 10.387513 24 6 0 2.276391 5.383840 9.011473 25 6 0 1.331951 5.946373 8.167832 26 6 0 0.063113 9.647176 2.733625 27 6 0 1.180014 9.293399 1.976400 28 6 0 1.296179 9.731218 0.666450 29 6 0 0.333444 10.521294 0.058855 30 6 0 -0.785611 10.881287 0.802197 31 6 0 -0.899791 10.443503 2.111171 32 1 0 4.001471 11.813866 6.118879 33 1 0 0.852087 12.576352 3.507925 34 1 0 0.889066 7.972932 5.323975 35 1 0 -2.218919 8.979133 4.139083 36 1 0 -2.740460 7.042749 8.944223 37 1 0 -1.029100 6.778419 10.472420 38 1 0 0.631442 5.762950 11.973008 39 1 0 3.207422 4.997355 8.610911 40 1 0 1.522184 5.996629 7.101562 41 1 0 1.952428 8.677374 2.419631 42 1 0 0.458630 10.844701 -0.968304 43 1 0 -1.571777 11.496918 0.379180 44 1 0 -0.936621 11.080850 4.842226 45 1 0 -0.257779 10.093818 6.149322 46 1 0 -0.497467 6.499814 3.622372 47 1 0 -2.273133 6.518363 3.622509 48 1 0 -1.379106 7.433465 2.397246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919910 0.000000 3 F 8.711654 5.418589 0.000000 4 O 4.634693 4.240283 4.791862 0.000000 5 N 5.449366 3.891112 5.592825 2.839886 0.000000 6 N 5.929503 5.190982 6.199181 3.086020 1.348494 7 N 7.635691 5.339473 5.624954 4.481477 2.190078 8 N 2.553555 5.253017 7.400121 2.750044 4.351219 9 N 9.343821 12.668723 13.125710 8.992848 10.110588 10 C 7.212568 5.853892 6.166318 4.055717 2.080614 11 C 6.604435 4.031306 5.224589 3.792881 1.344682 12 C 4.094687 3.013972 5.822193 2.419334 1.444163 13 C 4.035199 2.881795 4.878105 1.401918 2.493749 14 C 2.845218 2.998627 5.876218 2.435496 3.840820 15 C 3.704599 3.801239 5.598878 2.953489 5.047075 16 C 1.734912 4.221538 7.157466 2.927060 4.255370 17 C 1.713391 6.332282 9.519299 4.970397 5.912670 18 C 2.540981 6.340545 8.768342 4.062746 5.316228 19 C 8.183890 11.554941 12.231990 7.962095 9.114569 20 C 3.980033 7.620627 9.463702 4.737021 6.014855 21 C 4.695579 8.709523 10.819316 6.060988 7.010312 22 C 6.069579 9.932870 11.614031 6.946454 7.913027 23 C 6.759730 10.198576 11.193950 6.748649 7.950929 24 C 6.292612 9.291463 9.889716 5.590384 7.087905 25 C 4.977860 7.974170 8.953839 4.452459 6.070475 26 C 5.264000 2.372701 3.623497 2.356661 3.013143 27 C 6.420559 3.622046 2.346423 2.647175 3.652991 28 C 7.590508 4.076093 1.342497 4.032284 4.670901 29 C 7.838076 3.615330 2.350303 4.944680 5.147004 30 C 6.925853 2.342623 3.607307 4.795031 4.712304 31 C 5.605783 1.352964 4.065854 3.683710 3.682781 32 H 7.995924 6.929163 6.815927 4.782203 3.122699 33 H 6.792412 3.425690 5.015568 4.278235 2.135067 34 H 4.096902 4.773084 5.738678 0.977330 3.224586 35 H 2.846185 2.280895 6.226558 3.354059 4.112167 36 H 2.448366 7.244597 10.599188 6.034461 6.838846 37 H 4.419018 8.720570 11.349990 6.565263 7.268386 38 H 6.766666 10.794881 12.662674 7.968905 8.763573 39 H 7.118380 9.731280 9.727334 5.777433 7.411068 40 H 4.921831 7.355464 7.943944 3.601004 5.571846 41 H 6.556636 4.510805 2.589342 2.248175 3.764206 42 H 8.871826 4.503252 2.594539 5.988927 6.115990 43 H 7.367742 2.554936 4.507316 5.764435 5.444444 44 H 4.165217 2.314669 6.142659 3.358677 2.072693 45 H 3.502883 3.840681 6.764261 2.721255 2.041922 46 H 4.196257 4.642738 5.472745 2.615424 5.169122 47 H 3.450366 4.382873 6.574809 3.935825 5.952571 48 H 4.601979 3.462657 4.883235 3.355598 5.253704 6 7 8 9 10 6 N 0.000000 7 N 2.260921 0.000000 8 N 4.412158 6.400856 0.000000 9 N 9.110860 11.185272 7.627084 0.000000 10 C 1.320772 1.357149 5.703624 9.869129 0.000000 11 C 2.201591 1.321063 5.638323 11.273666 2.085185 12 C 2.430120 3.599199 3.353839 10.006417 3.468698 13 C 3.297045 4.403544 2.957728 9.988647 4.285651 14 C 4.603961 5.886933 2.475991 10.044177 5.720031 15 C 5.733327 6.918147 3.176733 10.369836 6.772579 16 C 4.698840 6.417324 1.304160 8.888007 5.969332 17 C 6.010732 8.026440 2.305056 7.757033 7.327245 18 C 5.209774 7.337715 1.377504 6.858751 6.513862 19 C 8.180598 10.316044 6.483445 1.162321 9.025952 20 C 5.583675 7.821729 2.461317 5.390088 6.802428 21 C 6.495839 8.749993 3.729508 4.832349 7.670903 22 C 7.212268 9.461411 4.874408 3.511596 8.276451 23 C 7.129758 9.333756 5.086517 2.591303 8.097098 24 C 6.306005 8.466024 4.249792 3.506038 7.274290 25 C 5.480219 7.670936 2.869482 4.829208 6.585718 26 C 4.029089 4.362866 4.416038 11.322568 4.654944 27 C 4.402050 4.462401 5.173960 11.489184 4.774640 28 C 5.488463 5.040231 6.523964 12.802557 5.624358 29 C 6.181307 5.505238 7.198265 13.892623 6.302223 30 C 5.922437 5.420657 6.678672 13.764879 6.211594 31 C 4.915064 4.869823 5.352739 12.545959 5.437921 32 H 2.100083 2.150031 6.322452 9.559514 1.081840 33 H 3.230375 2.148560 6.134963 12.223444 3.145366 34 H 3.240492 5.013205 1.899056 8.145692 4.374398 35 H 5.081670 6.125783 3.319780 10.938901 6.138161 36 H 6.881472 8.919264 3.348874 7.713786 8.182868 37 H 6.871209 9.082451 4.069321 5.637693 8.072877 38 H 8.044485 10.274907 5.832742 3.495894 9.077263 39 H 6.562616 8.604415 4.890472 3.486413 7.406763 40 H 5.071035 7.152659 2.523707 5.642467 6.152258 41 H 4.189579 4.522955 4.917241 10.681041 4.572726 42 H 7.129148 6.231333 8.272037 14.894090 7.127975 43 H 6.719685 6.096474 7.439971 14.677876 6.983229 44 H 3.257021 3.958941 4.069869 10.938935 4.116009 45 H 2.514110 4.185304 2.741378 9.181005 3.744974 46 H 5.630739 6.943463 2.994911 9.645350 6.652509 47 H 6.631277 7.909300 3.478720 10.558325 7.733564 48 H 6.081228 6.928798 4.181826 11.330252 6.977869 11 12 13 14 15 11 C 0.000000 12 C 2.521442 0.000000 13 C 3.372532 1.552131 0.000000 14 C 4.784071 2.540987 1.563193 0.000000 15 C 5.876094 3.913350 2.558729 1.532889 0.000000 16 C 5.439149 2.962843 2.517056 1.503206 2.479268 17 C 7.203970 4.781831 4.810750 3.912332 4.668159 18 C 6.648779 4.367810 4.258497 3.667918 4.348100 19 C 10.316866 8.931905 8.908206 8.915430 9.271543 20 C 7.350939 5.340060 5.267591 4.930340 5.483052 21 C 8.341950 6.383398 6.512896 6.141129 6.771207 22 C 9.212889 7.458770 7.577530 7.339263 7.889131 23 C 9.204194 7.645066 7.609588 7.538623 7.941183 24 C 8.315286 6.800199 6.578275 6.595827 6.882524 25 C 7.345829 5.604996 5.324135 5.234307 5.571178 26 C 3.293674 2.514259 1.523269 2.534195 2.994510 27 C 3.705979 3.580251 2.532110 3.620555 3.663621 28 C 4.369961 4.720554 3.806375 4.767675 4.656815 29 C 4.682290 5.080539 4.350079 5.121818 5.094774 30 C 4.357036 4.393091 3.847797 4.419342 4.634098 31 C 3.667201 3.109471 2.561578 3.122007 3.612208 32 H 3.130034 4.455335 5.212237 6.624246 7.624002 33 H 1.081206 2.856876 3.573912 4.856891 5.894505 34 H 4.374306 2.654048 1.920161 2.471549 3.066281 35 H 4.902648 2.736067 2.167378 1.093722 2.154778 36 H 8.126290 5.741894 5.870890 4.948706 5.666601 37 H 8.593240 6.540859 6.806422 6.306031 7.045162 38 H 10.052443 8.321240 8.539999 8.270009 8.866964 39 H 8.558091 7.255465 6.919124 7.072852 7.227310 40 H 6.794251 5.117509 4.606884 4.611209 4.801427 41 H 3.991598 3.819840 2.723669 3.861410 3.816948 42 H 5.514737 6.128404 5.433908 6.172839 6.059290 43 H 5.009051 5.074672 4.697137 5.093986 5.346415 44 H 2.724656 1.091307 2.188188 2.812533 4.222940 45 H 3.301350 1.091473 2.176331 2.729706 4.172962 46 H 6.053209 4.216356 2.779239 2.167551 1.092466 47 H 6.830423 4.707074 3.510592 2.170944 1.093009 48 H 5.857881 4.236783 2.826822 2.173305 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.430930 0.000000 18 C 2.227779 1.370982 0.000000 19 C 7.736120 6.607222 5.696495 0.000000 20 C 3.594874 2.534259 1.468779 4.227799 0.000000 21 C 4.718588 3.026387 2.501014 3.716104 1.402151 22 C 5.974863 4.403519 3.772063 2.451065 2.423262 23 C 6.323386 5.203209 4.267494 1.429008 2.798792 24 C 5.542224 4.941181 3.762335 2.451729 2.423470 25 C 4.159260 3.761363 2.485195 3.717353 1.401509 26 C 3.859237 6.239865 5.744923 10.271577 6.748776 27 C 4.867530 7.229213 6.541529 10.504577 7.354379 28 C 6.122234 8.522421 7.894809 11.839408 8.734681 29 C 6.572848 8.983573 8.542462 12.889404 9.533161 30 C 5.867861 8.214287 7.955035 12.709631 9.081491 31 C 4.526019 6.852266 6.602239 11.469278 7.752871 32 H 6.753602 7.923770 7.022405 8.811138 7.098603 33 H 5.718555 7.620610 7.199514 11.236922 8.050652 34 H 2.421490 4.167602 3.149785 7.085939 3.760707 35 H 2.119521 4.262942 4.330268 9.796149 5.698781 36 H 3.489808 1.080584 2.214693 6.602719 2.938488 37 H 4.823642 2.738758 2.727342 4.581924 2.162157 38 H 6.862311 5.067217 4.646302 2.672981 3.406806 39 H 6.185142 5.880487 4.632137 2.674496 3.407023 40 H 3.781735 4.032061 2.685751 4.591964 2.151460 41 H 4.884439 7.124586 6.261734 9.739856 6.887991 42 H 7.637446 10.050698 9.619382 13.907147 10.603952 43 H 6.513497 8.776364 8.657976 13.604211 9.859086 44 H 3.379231 5.138645 4.994994 9.848152 6.107279 45 H 2.548807 3.917742 3.517006 8.091620 4.453544 46 H 2.763571 4.790688 4.188959 8.584837 5.089966 47 H 2.690059 4.478933 4.400385 9.450580 5.591801 48 H 3.434260 5.702688 5.403559 10.248344 6.529431 21 22 23 24 25 21 C 0.000000 22 C 1.384647 0.000000 23 C 2.410260 1.401768 0.000000 24 C 2.788813 2.426673 1.400849 0.000000 25 C 2.414398 2.788871 2.410363 1.385692 0.000000 26 C 8.020875 9.060103 9.012766 7.904810 6.696007 27 C 8.685895 9.591642 9.344444 8.122742 7.039851 28 C 10.069039 10.974921 10.703599 9.460440 8.402206 29 C 10.830737 11.836118 11.691303 10.503231 9.363890 30 C 10.313388 11.418655 11.436826 10.343597 9.115373 31 C 8.959360 10.088573 10.168076 9.127020 7.866892 32 H 7.874522 8.310676 8.026050 7.258667 6.764024 33 H 9.069362 10.025438 10.074090 9.167874 8.117981 34 H 5.092674 5.986773 5.832120 4.714415 3.520030 35 H 6.797699 8.067121 8.396542 7.541494 6.167424 36 H 2.929488 4.249250 5.271052 5.284438 4.288280 37 H 1.085116 2.133049 3.388675 3.873692 3.402644 38 H 2.147066 1.084624 2.158199 3.408852 3.873463 39 H 3.873533 3.409126 2.157475 1.084730 2.148103 40 H 3.396234 3.873119 3.394043 2.142918 1.084272 41 H 8.237574 9.028787 8.650113 7.375954 6.394151 42 H 11.908316 12.902621 12.728982 11.520469 10.403138 43 H 11.044291 12.201654 12.302963 11.255869 9.995163 44 H 7.070805 8.224224 8.532725 7.756416 6.524487 45 H 5.394934 6.491393 6.785622 6.066121 4.878823 46 H 6.444464 7.434381 7.317047 6.162962 4.930951 47 H 6.786179 7.945540 8.104941 7.143265 5.829559 48 H 7.832818 8.937560 8.940448 7.830174 6.546827 26 27 28 29 30 26 C 0.000000 27 C 1.394996 0.000000 28 C 2.408469 1.386056 0.000000 29 C 2.826933 2.429277 1.385731 0.000000 30 C 2.444131 2.786364 2.382212 1.390840 0.000000 31 C 1.395983 2.380439 2.723389 2.395604 1.384957 32 H 5.627180 5.610124 6.433118 7.200628 7.214774 33 H 3.130829 3.637428 4.045489 4.048251 3.588351 34 H 3.192993 3.610338 4.994982 5.875743 5.631123 35 H 2.762112 4.040879 4.998072 5.053818 4.099679 36 H 7.294833 8.305786 9.593948 10.024915 9.211319 37 H 8.325362 9.131684 10.501571 11.149348 10.507427 38 H 10.038746 10.615892 12.001137 12.832680 12.369011 39 H 8.127115 8.159847 9.443345 10.578814 10.561296 40 H 5.876586 6.103528 7.443716 8.454905 8.298663 41 H 2.146769 1.082850 2.148231 3.405057 3.869133 42 H 3.910853 3.405615 2.147965 1.084121 2.164289 43 H 3.411425 3.870266 3.380146 2.164328 1.084436 44 H 2.738811 3.985985 4.923820 4.980643 4.047772 45 H 3.459689 4.485665 5.710354 6.134009 5.430512 46 H 3.318133 3.650655 4.732506 5.437037 5.218594 47 H 4.004702 4.725963 5.639212 5.959642 5.403887 48 H 2.663393 3.191483 3.928419 4.235043 3.844983 31 32 33 34 35 31 C 0.000000 32 H 6.477807 0.000000 33 H 3.093387 4.161379 0.000000 34 H 4.430106 5.007167 4.948826 0.000000 35 H 2.827880 7.116779 4.771731 3.475050 0.000000 36 H 7.851356 8.729247 8.548712 5.210076 5.206818 37 H 9.130172 8.343602 9.255219 5.622518 6.809550 38 H 11.023071 9.068711 10.868705 7.011422 8.935255 39 H 9.422120 7.301066 9.435531 5.003277 8.080654 40 H 7.109477 6.399436 7.527019 2.732476 5.627385 41 H 3.368904 5.265035 4.194897 3.172095 4.521914 42 H 3.389606 7.982428 4.815605 6.930015 6.060941 43 H 2.135659 8.006602 4.102358 6.551734 4.571094 44 H 2.804680 5.152854 2.686328 3.636533 2.560451 45 H 4.103794 4.593550 3.791009 2.548452 3.021532 46 H 4.242437 7.396765 6.225649 2.643482 3.062255 47 H 4.424584 8.581659 6.817578 3.874307 2.514991 48 H 3.061358 7.873314 5.714991 3.741840 2.475555 36 37 38 39 40 36 H 0.000000 37 H 2.309547 0.000000 38 H 4.709687 2.457711 0.000000 39 H 6.298573 4.958379 4.304126 0.000000 40 H 4.760241 4.299178 4.957722 2.473198 0.000000 41 H 8.201554 8.794483 10.075012 7.310916 5.412206 42 H 11.088156 12.232667 13.904374 11.554595 9.474053 43 H 9.724474 11.154919 13.120572 11.525903 9.220422 44 H 6.032120 7.086505 9.032549 8.269521 6.082732 45 H 4.825370 5.502361 7.311802 6.636337 4.567492 46 H 5.800680 6.876293 8.458754 6.392895 4.054251 47 H 5.367868 6.966816 8.873446 7.565322 5.174983 48 H 6.698422 8.109256 9.926135 8.098179 5.710742 41 42 43 44 45 41 H 0.000000 42 H 4.290320 0.000000 43 H 4.953109 2.522628 0.000000 44 H 4.471271 5.980363 4.527175 0.000000 45 H 4.560912 7.192890 6.081925 1.773009 0.000000 46 H 3.491466 6.392689 6.053386 4.760965 4.399976 47 H 4.895264 6.874249 5.983067 4.908183 4.819784 48 H 3.556252 5.132322 4.541075 4.413291 4.734229 46 47 48 46 H 0.000000 47 H 1.775763 0.000000 48 H 1.774803 1.771431 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303355 0.0727826 0.0657284 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5736477021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.004413 -0.000245 -0.000398 Rot= 1.000000 -0.000004 0.000024 -0.000122 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2368 79. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74948558 A.U. after 8 cycles NFock= 8 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 0.000057963 0.000083609 0.000083507 2 9 0.000038095 0.000120254 -0.000009262 3 9 0.000053446 -0.000020317 -0.000027373 4 8 0.000152189 0.000102052 -0.000060060 5 7 0.000101689 0.000002461 0.000009638 6 7 0.000027007 -0.000025644 -0.000059320 7 7 0.000117846 -0.000024039 -0.000078025 8 7 -0.000090647 -0.000161423 0.000175636 9 7 -0.000079813 0.000139021 0.000363301 10 6 -0.000018022 0.000085282 0.000098639 11 6 -0.000074571 0.000120909 -0.000007206 12 6 -0.000069946 0.000140458 0.000032485 13 6 0.000098668 -0.000078099 -0.000077345 14 6 -0.000171460 -0.000119457 0.000067315 15 6 -0.000060142 -0.000028451 -0.000037400 16 6 -0.000226372 -0.000085212 0.000003553 17 6 -0.000050437 -0.000073192 -0.000003868 18 6 -0.000052066 0.000067816 -0.000029958 19 6 0.000219127 -0.000303093 -0.000756891 20 6 -0.000057491 0.000025814 -0.000001794 21 6 -0.000072825 0.000010966 0.000130393 22 6 -0.000099931 0.000063339 0.000020267 23 6 -0.000162326 0.000158024 0.000350056 24 6 0.000142640 -0.000039028 -0.000078500 25 6 0.000104896 -0.000059889 -0.000021458 26 6 -0.000039715 0.000115452 -0.000028413 27 6 0.000012309 0.000033480 0.000021039 28 6 -0.000000252 0.000003462 -0.000021109 29 6 -0.000054115 0.000028893 0.000042467 30 6 -0.000019285 0.000027561 -0.000002587 31 6 0.000022823 -0.000130945 -0.000073313 32 1 -0.000000157 -0.000010755 0.000001693 33 1 0.000010881 0.000002502 0.000032378 34 1 0.000261899 -0.000026355 0.000010357 35 1 0.000037347 -0.000151337 0.000067002 36 1 -0.000024406 -0.000010928 -0.000001666 37 1 0.000013770 -0.000028091 0.000012916 38 1 -0.000038582 0.000015560 0.000001343 39 1 0.000010614 -0.000000968 -0.000032470 40 1 0.000024127 -0.000027360 0.000025265 41 1 -0.000009509 -0.000016131 -0.000008799 42 1 0.000001428 0.000004205 -0.000013157 43 1 0.000008059 0.000000411 -0.000003825 44 1 -0.000012896 0.000004259 0.000000678 45 1 -0.000026875 0.000065362 -0.000087093 46 1 -0.000018025 -0.000022840 -0.000019615 47 1 0.000022981 0.000035268 -0.000002556 48 1 -0.000009939 -0.000012865 -0.000006865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756891 RMS 0.000108272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797438 RMS 0.000127916 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= 7.50D-06 DEPred=-7.04D-07 R=-1.06D+01 Trust test=-1.06D+01 RLast= 1.96D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00327 0.00557 0.00747 0.00826 Eigenvalues --- 0.01067 0.01177 0.01272 0.01479 0.01599 Eigenvalues --- 0.01713 0.01781 0.01801 0.01991 0.02069 Eigenvalues --- 0.02080 0.02141 0.02147 0.02156 0.02177 Eigenvalues --- 0.02181 0.02184 0.02199 0.02208 0.02218 Eigenvalues --- 0.02219 0.02236 0.02241 0.02251 0.02263 Eigenvalues --- 0.02265 0.02271 0.02321 0.02448 0.02469 Eigenvalues --- 0.02523 0.02884 0.04158 0.04403 0.04928 Eigenvalues --- 0.05105 0.05421 0.05549 0.05626 0.05882 Eigenvalues --- 0.06360 0.06867 0.07805 0.09557 0.12708 Eigenvalues --- 0.15350 0.15815 0.15972 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16012 0.16055 0.16210 0.16924 Eigenvalues --- 0.18364 0.18682 0.20760 0.21262 0.22030 Eigenvalues --- 0.22201 0.22434 0.22993 0.23456 0.23533 Eigenvalues --- 0.23822 0.24231 0.24521 0.24851 0.24986 Eigenvalues --- 0.24999 0.24999 0.25128 0.25244 0.25617 Eigenvalues --- 0.26446 0.27398 0.28970 0.29211 0.29286 Eigenvalues --- 0.30370 0.31234 0.33514 0.34391 0.34469 Eigenvalues --- 0.34534 0.34576 0.34607 0.34758 0.35299 Eigenvalues --- 0.35357 0.35419 0.35453 0.35481 0.35498 Eigenvalues --- 0.35629 0.35791 0.35856 0.35893 0.35988 Eigenvalues --- 0.36066 0.38555 0.41059 0.41708 0.42455 Eigenvalues --- 0.42970 0.43183 0.44742 0.45546 0.46668 Eigenvalues --- 0.46730 0.46838 0.47021 0.47104 0.47611 Eigenvalues --- 0.47744 0.48116 0.48525 0.49860 0.52227 Eigenvalues --- 0.52504 0.53803 0.54455 0.56584 0.59540 Eigenvalues --- 0.63393 0.64527 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.00919693D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40793 0.68839 -0.02962 3.00000 -1.02733 RFO-DIIS coefs: -0.69808 -0.43108 -0.91021 Iteration 1 RMS(Cart)= 0.00304141 RMS(Int)= 0.00001152 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27851 0.00005 0.00024 -0.00033 -0.00008 3.27843 R2 3.23784 -0.00007 -0.00010 0.00007 -0.00003 3.23781 R3 2.55673 -0.00000 -0.00007 0.00003 -0.00004 2.55669 R4 2.53695 0.00006 0.00014 -0.00011 0.00003 2.53698 R5 2.64924 0.00028 0.00044 -0.00047 -0.00003 2.64921 R6 1.84689 -0.00003 -0.00020 0.00034 0.00015 1.84703 R7 2.54828 0.00001 0.00010 -0.00011 -0.00001 2.54827 R8 2.54108 0.00010 -0.00006 0.00003 -0.00003 2.54105 R9 2.72907 0.00022 0.00021 -0.00013 0.00007 2.72915 R10 2.49590 0.00002 -0.00002 0.00003 0.00001 2.49591 R11 2.56464 0.00002 0.00003 0.00001 0.00004 2.56468 R12 2.49645 0.00008 0.00015 -0.00010 0.00005 2.49650 R13 2.46451 0.00009 -0.00016 0.00026 0.00011 2.46462 R14 2.60311 0.00004 -0.00006 0.00011 0.00005 2.60316 R15 2.19647 0.00011 0.00004 -0.00001 0.00003 2.19650 R16 2.04438 -0.00000 0.00001 -0.00000 0.00001 2.04439 R17 2.04318 -0.00003 -0.00001 -0.00001 -0.00002 2.04316 R18 2.93310 0.00025 0.00003 0.00004 0.00008 2.93318 R19 2.06227 0.00001 -0.00002 -0.00001 -0.00003 2.06225 R20 2.06259 -0.00010 0.00001 -0.00007 -0.00006 2.06252 R21 2.95401 0.00080 0.00001 0.00023 0.00024 2.95425 R22 2.87856 0.00017 0.00025 -0.00024 0.00001 2.87857 R23 2.89674 0.00006 0.00007 -0.00008 -0.00001 2.89673 R24 2.84065 0.00033 -0.00034 0.00055 0.00021 2.84086 R25 2.06684 -0.00013 -0.00004 -0.00006 -0.00010 2.06673 R26 2.06446 -0.00000 0.00000 0.00001 0.00001 2.06448 R27 2.06549 -0.00004 0.00000 -0.00006 -0.00005 2.06544 R28 2.06501 0.00000 -0.00005 0.00009 0.00003 2.06504 R29 2.59078 -0.00002 0.00010 -0.00013 -0.00003 2.59075 R30 2.04201 0.00001 0.00000 0.00002 0.00002 2.04203 R31 2.77559 0.00003 0.00000 -0.00000 0.00000 2.77559 R32 2.70043 -0.00008 -0.00002 -0.00007 -0.00009 2.70034 R33 2.64968 0.00011 0.00001 0.00008 0.00009 2.64977 R34 2.64847 0.00016 0.00000 0.00014 0.00014 2.64861 R35 2.61660 -0.00004 0.00007 -0.00012 -0.00005 2.61655 R36 2.05057 -0.00002 -0.00001 -0.00000 -0.00002 2.05055 R37 2.64896 0.00016 0.00000 0.00013 0.00013 2.64909 R38 2.04964 0.00001 -0.00002 0.00003 0.00001 2.04965 R39 2.64722 0.00005 0.00001 0.00005 0.00006 2.64728 R40 2.61858 -0.00006 0.00003 -0.00008 -0.00006 2.61852 R41 2.04984 0.00002 -0.00002 0.00005 0.00003 2.04987 R42 2.04898 -0.00002 -0.00001 0.00001 -0.00000 2.04898 R43 2.63616 0.00004 0.00008 -0.00007 0.00001 2.63617 R44 2.63803 0.00003 -0.00000 0.00001 0.00001 2.63803 R45 2.61927 0.00004 -0.00004 0.00007 0.00003 2.61930 R46 2.04629 -0.00000 -0.00003 0.00005 0.00002 2.04631 R47 2.61865 0.00002 -0.00001 0.00004 0.00003 2.61868 R48 2.62831 -0.00004 -0.00004 0.00003 -0.00001 2.62829 R49 2.04869 0.00001 0.00001 0.00001 0.00001 2.04871 R50 2.61719 -0.00000 0.00004 -0.00004 -0.00000 2.61719 R51 2.04929 -0.00000 -0.00001 0.00001 -0.00000 2.04928 A1 1.56471 0.00012 -0.00028 0.00042 0.00015 1.56486 A2 1.85428 0.00045 0.00149 -0.00204 -0.00054 1.85374 A3 1.91401 -0.00005 -0.00005 0.00006 0.00001 1.91401 A4 2.11048 0.00001 -0.00018 0.00032 0.00012 2.11060 A5 2.25801 0.00003 0.00023 -0.00033 -0.00012 2.25790 A6 1.78755 0.00005 0.00009 -0.00003 0.00006 1.78761 A7 1.78463 -0.00002 0.00001 0.00002 0.00004 1.78468 A8 1.96039 0.00004 -0.00031 0.00035 0.00004 1.96043 A9 2.01033 0.00000 -0.00006 -0.00002 -0.00008 2.01025 A10 2.12155 -0.00001 0.00006 -0.00005 0.00001 2.12156 A11 2.15127 0.00001 0.00001 0.00006 0.00007 2.15134 A12 1.92824 0.00001 0.00002 -0.00004 -0.00003 1.92821 A13 2.14580 -0.00000 0.00002 -0.00008 -0.00008 2.14572 A14 2.20910 -0.00001 0.00000 0.00012 0.00011 2.20920 A15 1.96554 0.00011 0.00002 -0.00005 -0.00003 1.96551 A16 1.90016 -0.00005 -0.00001 0.00002 0.00002 1.90018 A17 1.85784 -0.00002 -0.00007 0.00025 0.00019 1.85803 A18 1.92913 -0.00002 0.00009 -0.00013 -0.00004 1.92908 A19 1.91270 -0.00002 0.00001 0.00000 0.00001 1.91270 A20 1.89607 -0.00000 -0.00005 -0.00009 -0.00014 1.89593 A21 1.91748 -0.00004 -0.00026 0.00046 0.00019 1.91767 A22 1.92561 0.00027 -0.00019 0.00027 0.00006 1.92567 A23 1.87226 -0.00011 0.00046 -0.00063 -0.00016 1.87210 A24 1.90766 0.00006 -0.00027 0.00036 0.00008 1.90775 A25 1.91419 -0.00007 -0.00005 -0.00025 -0.00030 1.91388 A26 1.92644 -0.00011 0.00035 -0.00022 0.00013 1.92657 A27 1.94545 -0.00016 0.00043 -0.00059 -0.00018 1.94526 A28 1.92553 0.00070 -0.00049 0.00070 0.00019 1.92572 A29 1.88529 -0.00018 0.00020 -0.00010 0.00010 1.88539 A30 1.91092 -0.00029 -0.00010 0.00034 0.00021 1.91113 A31 1.90412 0.00012 0.00013 -0.00027 -0.00014 1.90398 A32 1.89149 -0.00019 -0.00012 -0.00007 -0.00019 1.89130 A33 1.92289 0.00005 0.00030 -0.00032 -0.00003 1.92286 A34 1.92702 -0.00004 -0.00018 0.00015 -0.00003 1.92699 A35 1.93055 0.00002 0.00002 0.00001 0.00002 1.93057 A36 1.89696 -0.00001 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2.09024 A55 2.09995 -0.00003 -0.00004 -0.00004 -0.00009 2.09986 A56 2.09290 0.00005 0.00005 0.00009 0.00014 2.09304 A57 2.09369 0.00013 0.00011 -0.00004 0.00007 2.09376 A58 2.09575 -0.00021 -0.00015 -0.00007 -0.00023 2.09553 A59 2.09373 0.00008 0.00005 0.00011 0.00016 2.09389 A60 2.09029 -0.00007 -0.00007 -0.00006 -0.00013 2.09016 A61 2.09293 0.00006 0.00006 0.00008 0.00014 2.09307 A62 2.09996 0.00001 0.00001 -0.00002 -0.00002 2.09994 A63 2.10836 0.00003 0.00005 -0.00004 0.00001 2.10837 A64 2.08277 0.00002 -0.00009 0.00022 0.00013 2.08289 A65 2.09203 -0.00005 0.00004 -0.00018 -0.00014 2.09189 A66 2.09991 -0.00006 0.00013 -0.00012 -0.00001 2.09990 A67 2.14011 0.00012 0.00003 0.00002 0.00003 2.14014 A68 2.04305 -0.00006 -0.00012 0.00011 -0.00002 2.04303 A69 2.09440 0.00003 0.00005 -0.00004 0.00001 2.09441 A70 2.08657 -0.00001 0.00015 -0.00017 -0.00003 2.08653 A71 2.10222 -0.00002 -0.00018 0.00021 0.00003 2.10224 A72 2.07020 0.00000 -0.00005 0.00005 -0.00001 2.07019 A73 2.07619 0.00002 0.00001 0.00002 0.00003 2.07622 A74 2.13680 -0.00002 0.00005 -0.00007 -0.00002 2.13677 A75 2.06260 0.00001 -0.00006 0.00009 0.00003 2.06263 A76 2.10051 -0.00000 0.00007 -0.00006 0.00001 2.10052 A77 2.12007 -0.00000 -0.00001 -0.00003 -0.00003 2.12004 A78 2.08248 0.00000 0.00003 -0.00005 -0.00003 2.08246 A79 2.11969 -0.00001 -0.00004 0.00002 -0.00002 2.11967 A80 2.08101 0.00001 0.00002 0.00004 0.00005 2.08106 A81 2.08273 0.00005 0.00004 -0.00009 -0.00005 2.08268 A82 2.05342 -0.00009 -0.00010 0.00012 0.00001 2.05343 A83 2.14704 0.00004 0.00007 -0.00003 0.00004 2.14708 A84 3.14994 -0.00079 -0.00786 -0.00219 -0.01005 3.13989 A85 3.14593 -0.00024 -0.00379 0.00089 -0.00289 3.14304 D1 0.00214 -0.00004 -0.00177 0.00131 -0.00046 0.00168 D2 3.11922 -0.00011 -0.00060 0.00037 -0.00024 3.11898 D3 0.00574 0.00004 0.00125 -0.00060 0.00064 0.00638 D4 -3.11302 0.00003 0.00066 -0.00045 0.00021 -3.11282 D5 1.26712 0.00007 -0.00063 0.00157 0.00094 1.26807 D6 -0.83727 -0.00014 0.00003 0.00065 0.00068 -0.83659 D7 -2.93637 -0.00010 -0.00056 0.00115 0.00059 -2.93577 D8 0.00288 0.00001 0.00041 -0.00034 0.00006 0.00294 D9 3.10832 0.00003 -0.00040 0.00078 0.00042 3.10874 D10 -0.00445 0.00003 0.00040 -0.00028 0.00012 -0.00433 D11 -3.13553 0.00001 0.00023 -0.00023 -0.00001 -3.13554 D12 -3.10592 0.00001 0.00123 -0.00154 -0.00029 -3.10621 D13 0.04618 -0.00001 0.00106 -0.00150 -0.00042 0.04576 D14 -1.57218 0.00001 -0.00043 0.00071 0.00029 -1.57190 D15 2.56511 -0.00001 -0.00054 0.00089 0.00035 2.56546 D16 0.52416 0.00003 -0.00045 0.00085 0.00040 0.52456 D17 1.52537 0.00003 -0.00137 0.00210 0.00073 1.52610 D18 -0.62052 0.00001 -0.00148 0.00228 0.00080 -0.61972 D19 -2.66148 0.00005 -0.00139 0.00223 0.00085 -2.66063 D20 -0.00048 -0.00004 -0.00109 0.00087 -0.00022 -0.00070 D21 3.13279 0.00001 0.00020 -0.00016 0.00003 3.13282 D22 -0.00206 0.00006 0.00133 -0.00103 0.00028 -0.00178 D23 -3.13518 0.00000 0.00001 0.00002 0.00003 -3.13515 D24 0.00381 -0.00005 -0.00098 0.00075 -0.00023 0.00358 D25 3.13442 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0.00070 -1.03500 D44 1.02890 -0.00005 0.00051 0.00014 0.00064 1.02954 D45 1.01383 -0.00000 0.00107 -0.00039 0.00067 1.01449 D46 3.14077 0.00001 0.00082 0.00012 0.00094 -3.14147 D47 -1.07782 0.00006 0.00053 0.00036 0.00089 -1.07693 D48 -0.01685 0.00016 0.00179 0.00121 0.00301 -0.01385 D49 3.14148 0.00017 0.00216 0.00113 0.00330 -3.13841 D50 2.06496 0.00000 0.00172 0.00125 0.00297 2.06793 D51 -1.05989 0.00002 0.00208 0.00118 0.00326 -1.05664 D52 -2.11542 -0.00003 0.00156 0.00139 0.00296 -2.11246 D53 1.04292 -0.00002 0.00193 0.00132 0.00325 1.04616 D54 1.00379 0.00029 -0.00015 0.00034 0.00020 1.00399 D55 3.09925 0.00028 -0.00017 0.00037 0.00020 3.09945 D56 -1.09246 0.00027 -0.00040 0.00056 0.00016 -1.09229 D57 -1.13159 -0.00030 0.00030 -0.00038 -0.00007 -1.13165 D58 0.96387 -0.00030 0.00028 -0.00034 -0.00006 0.96381 D59 3.05535 -0.00032 0.00005 -0.00015 -0.00010 3.05525 D60 3.08427 0.00004 0.00045 -0.00033 0.00012 3.08439 D61 -1.10346 0.00004 0.00042 -0.00029 0.00013 -1.10333 D62 0.98802 0.00002 0.00020 -0.00010 0.00009 0.98811 D63 2.37893 -0.00005 0.00007 -0.00002 0.00006 2.37898 D64 -0.78964 -0.00013 0.00135 -0.00105 0.00030 -0.78934 D65 -1.75703 0.00002 0.00016 -0.00007 0.00009 -1.75694 D66 1.35758 -0.00005 0.00144 -0.00110 0.00034 1.35792 D67 0.31813 -0.00012 0.00018 -0.00025 -0.00007 0.31806 D68 -2.85044 -0.00019 0.00146 -0.00128 0.00018 -2.85026 D69 -0.01230 -0.00003 -0.00053 -0.00017 -0.00070 -0.01300 D70 -3.14011 0.00001 -0.00022 -0.00027 -0.00049 -3.14060 D71 3.10411 -0.00002 0.00010 -0.00033 -0.00023 3.10388 D72 -0.02370 0.00002 0.00041 -0.00043 -0.00002 -0.02372 D73 2.86617 0.00003 0.00018 -0.00004 0.00015 2.86632 D74 -0.27618 0.00001 0.00008 0.00013 0.00021 -0.27597 D75 -0.28991 -0.00001 -0.00014 0.00007 -0.00007 -0.28999 D76 2.85092 -0.00002 -0.00025 0.00023 -0.00001 2.85091 D77 3.13048 -0.00001 -0.00014 0.00025 0.00011 3.13059 D78 -0.03044 -0.00000 -0.00002 0.00019 0.00017 -0.03028 D79 -0.01036 0.00000 -0.00004 0.00009 0.00005 -0.01032 D80 3.11190 0.00001 0.00008 0.00002 0.00011 3.11200 D81 -3.13360 0.00001 0.00015 -0.00027 -0.00012 -3.13372 D82 -0.00037 0.00000 0.00020 -0.00038 -0.00018 -0.00055 D83 0.00725 -0.00000 0.00005 -0.00011 -0.00006 0.00719 D84 3.14049 -0.00001 0.00009 -0.00021 -0.00012 3.14036 D85 0.00637 -0.00000 -0.00003 -0.00000 -0.00003 0.00634 D86 3.13818 0.00001 0.00007 -0.00001 0.00005 3.13823 D87 -3.11613 -0.00001 -0.00016 0.00006 -0.00009 -3.11622 D88 0.01568 -0.00000 -0.00006 0.00005 -0.00001 0.01567 D89 3.13872 0.00002 0.00015 -0.00003 0.00012 3.13884 D90 0.00085 0.00001 0.00009 -0.00007 0.00003 0.00088 D91 0.00687 0.00001 0.00006 -0.00002 0.00004 0.00690 D92 -3.13100 -0.00000 0.00000 -0.00006 -0.00005 -3.13106 D93 3.14141 -0.00002 -0.00014 0.00001 -0.00013 3.14127 D94 0.00319 -0.00001 -0.00008 0.00004 -0.00003 0.00316 D95 -0.00392 -0.00001 -0.00008 0.00004 -0.00004 -0.00396 D96 3.14105 0.00000 -0.00002 0.00007 0.00006 3.14111 D97 -0.00020 0.00001 0.00001 0.00004 0.00006 -0.00014 D98 -3.13339 0.00001 -0.00002 0.00015 0.00012 -3.13327 D99 3.13800 -0.00001 -0.00006 0.00002 -0.00004 3.13796 D100 0.00481 0.00000 -0.00009 0.00012 0.00002 0.00483 D101 -3.12558 -0.00000 0.00008 0.00000 0.00007 -3.12551 D102 0.01482 0.00001 0.00030 0.00004 0.00035 0.01517 D103 0.00018 -0.00001 -0.00026 0.00007 -0.00020 -0.00002 D104 3.14058 0.00001 -0.00004 0.00011 0.00008 3.14066 D105 -0.01446 0.00006 0.00025 0.00029 0.00054 -0.01392 D106 3.12575 -0.00001 -0.00008 -0.00009 -0.00019 3.12556 D107 -3.13983 0.00008 0.00058 0.00023 0.00082 -3.13901 D108 0.00038 0.00000 0.00025 -0.00016 0.00009 0.00047 D109 3.14089 0.00001 0.00012 -0.00003 0.00009 3.14098 D110 -0.00049 0.00001 0.00006 0.00012 0.00017 -0.00032 D111 0.00050 -0.00001 -0.00013 -0.00007 -0.00019 0.00030 D112 -3.14088 -0.00001 -0.00020 0.00008 -0.00011 -3.14099 D113 -3.14115 0.00000 0.00013 -0.00006 0.00007 -3.14108 D114 0.00040 -0.00001 -0.00009 0.00009 0.00000 0.00040 D115 0.00023 0.00000 0.00019 -0.00021 -0.00002 0.00022 D116 -3.14141 -0.00001 -0.00003 -0.00006 -0.00008 -3.14149 D117 0.00032 -0.00001 -0.00022 0.00012 -0.00010 0.00022 D118 -3.14038 -0.00002 -0.00029 0.00008 -0.00022 -3.14059 D119 -3.14122 -0.00000 -0.00001 -0.00004 -0.00004 -3.14125 D120 0.00127 -0.00001 -0.00009 -0.00007 -0.00015 0.00111 D121 3.13959 -0.00006 -0.00034 -0.00032 -0.00065 3.13893 D122 -0.00064 0.00001 -0.00001 0.00007 0.00006 -0.00058 D123 -0.00288 -0.00005 -0.00026 -0.00028 -0.00054 -0.00342 D124 3.14008 0.00002 0.00007 0.00010 0.00017 3.14025 Item Value Threshold Converged? Maximum Force 0.000797 0.000002 NO RMS Force 0.000128 0.000001 NO Maximum Displacement 0.019847 0.000006 NO RMS Displacement 0.003042 0.000004 NO Predicted change in Energy=-5.770362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975891 7.947947 6.681733 2 9 0 -1.996745 10.822468 2.808021 3 9 0 2.378831 9.371444 -0.039768 4 8 0 1.071125 8.412394 4.469058 5 7 0 1.117593 11.181074 5.101964 6 7 0 2.117268 10.902327 5.962993 7 7 0 2.716201 12.581106 4.572099 8 7 0 -0.493789 7.382141 6.483940 9 7 0 3.780353 4.261811 11.978598 10 6 0 3.049634 11.766744 5.605318 11 6 0 1.492033 12.178376 4.281409 12 6 0 -0.110419 10.421201 5.119212 13 6 0 -0.061469 9.186369 4.180047 14 6 0 -1.361476 8.339458 4.371617 15 6 0 -1.377822 7.119613 3.443474 16 6 0 -1.483422 7.885253 5.799478 17 6 0 -2.191036 7.256132 8.038583 18 6 0 -0.868140 7.026946 7.761161 19 6 0 2.993684 4.733198 11.264474 20 6 0 0.123947 6.444232 8.674135 21 6 0 -0.113584 6.373190 10.054243 22 6 0 0.821292 5.810577 10.906676 23 6 0 2.024395 5.311659 10.388240 24 6 0 2.277149 5.384601 9.012282 25 6 0 1.332613 5.946478 8.168360 26 6 0 0.063111 9.647345 2.733551 27 6 0 1.178078 9.291214 1.974573 28 6 0 1.293919 9.730159 0.664954 29 6 0 0.332789 10.523839 0.059483 30 6 0 -0.784237 10.886366 0.804629 31 6 0 -0.898127 10.447329 2.113208 32 1 0 4.002733 11.814665 6.114922 33 1 0 0.849114 12.576779 3.508807 34 1 0 0.889467 7.970743 5.321860 35 1 0 -2.218531 8.977661 4.138671 36 1 0 -2.740871 7.040192 8.943423 37 1 0 -1.029990 6.776870 10.472214 38 1 0 0.630614 5.762587 11.973333 39 1 0 3.208558 4.998711 8.611988 40 1 0 1.523253 5.996738 7.102163 41 1 0 1.949123 8.672262 2.416131 42 1 0 0.457666 10.848099 -0.967452 43 1 0 -1.568956 11.505013 0.383336 44 1 0 -0.936454 11.079001 4.843735 45 1 0 -0.255749 10.091787 6.149554 46 1 0 -0.496647 6.498884 3.621581 47 1 0 -2.272318 6.517267 3.621425 48 1 0 -1.378232 7.432760 2.396529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922118 0.000000 3 F 8.710796 5.418583 0.000000 4 O 4.635729 4.240204 4.791595 0.000000 5 N 5.450265 3.884570 5.594899 2.840478 0.000000 6 N 5.931712 5.185106 6.200415 3.086426 1.348487 7 N 7.636532 5.330726 5.628949 4.482750 2.190067 8 N 2.553447 5.254247 7.400543 2.751387 4.351816 9 N 9.342976 12.669513 13.134448 8.997803 10.112100 10 C 7.214487 5.846578 6.168827 4.056753 2.080662 11 C 6.604576 4.022553 5.228561 3.794074 1.344667 12 C 4.095044 3.010124 5.823523 2.419515 1.444202 13 C 4.035589 2.881765 4.878130 1.401904 2.493786 14 C 2.845392 3.002288 5.874965 2.435644 3.841090 15 C 3.704900 3.807623 5.596084 2.953041 5.047093 16 C 1.734868 4.223688 7.156993 2.928072 4.256082 17 C 1.713373 6.333662 9.519348 4.971936 5.914044 18 C 2.540870 6.341398 8.768921 4.064254 5.317070 19 C 8.183639 11.554012 12.234265 7.963065 9.114348 20 C 3.979927 7.620865 9.464945 4.738511 6.015430 21 C 4.695368 8.709196 10.820846 6.062688 7.011177 22 C 6.069357 9.932200 11.615952 6.948007 7.913577 23 C 6.759517 10.197956 11.196018 6.749815 7.950913 24 C 6.292586 9.291363 9.891656 5.591325 7.087612 25 C 4.977865 7.974530 8.955352 4.453533 6.070420 26 C 5.264183 2.372650 3.623531 2.356518 3.012248 27 C 6.420061 3.622000 2.346447 2.646926 3.654560 28 C 7.590072 4.076071 1.342513 4.032040 4.671543 29 C 7.838162 3.615297 2.350352 4.944460 5.145337 30 C 6.926616 2.342614 3.607353 4.794887 4.708599 31 C 5.606732 1.352944 4.065869 3.683605 3.678882 32 H 7.998373 6.921978 6.818107 4.783162 3.122747 33 H 6.791480 3.415791 5.020617 4.279424 2.135000 34 H 4.097654 4.773043 5.738225 0.977409 3.225929 35 H 2.846238 2.285417 6.224963 3.354180 4.112504 36 H 2.448366 7.245861 10.599237 6.036075 6.840428 37 H 4.418789 8.720168 11.351371 6.567154 7.269711 38 H 6.766366 10.793904 12.664704 7.970551 8.764294 39 H 7.118376 9.731257 9.729446 5.778038 7.410398 40 H 4.922020 7.356475 7.945303 3.601814 5.571597 41 H 6.555590 4.510747 2.589391 2.247870 3.768193 42 H 8.871879 4.503220 2.594607 5.988709 6.114262 43 H 7.368989 2.554990 4.507345 5.764325 5.439480 44 H 4.164257 2.309580 6.144548 3.358801 2.072730 45 H 3.504060 3.838073 6.765177 2.721218 2.042072 46 H 4.196542 4.648177 5.470416 2.614889 5.169159 47 H 3.450702 4.390024 6.571442 3.935556 5.952696 48 H 4.602272 3.470159 4.879504 3.354759 5.253416 6 7 8 9 10 6 N 0.000000 7 N 2.260886 0.000000 8 N 4.413696 6.402219 0.000000 9 N 9.113167 11.189250 7.628631 0.000000 10 C 1.320777 1.357168 5.705485 9.873027 0.000000 11 C 2.201577 1.321090 5.639016 11.276308 2.085257 12 C 2.430234 3.599209 3.353408 10.006367 3.468821 13 C 3.297014 4.403793 2.958051 9.991410 4.285871 14 C 4.604610 5.887208 2.476136 10.046481 5.720681 15 C 5.733459 6.918289 3.177243 10.374110 6.772869 16 C 4.700472 6.418280 1.304218 8.889218 5.970951 17 C 6.013675 8.028252 2.305090 7.755460 7.330144 18 C 5.211971 7.339367 1.377532 6.858661 6.516309 19 C 8.181195 10.317681 6.483276 1.162337 9.027731 20 C 5.585537 7.823535 2.461346 5.389967 6.804881 21 C 6.498315 8.752131 3.729557 4.829473 7.673936 22 C 7.214255 9.463488 4.874407 3.507668 8.279240 23 C 7.130709 9.335467 5.086423 2.591295 8.099109 24 C 6.306269 8.467448 4.249797 3.509887 7.275705 25 C 5.480855 7.672398 2.869519 4.831920 6.587324 26 C 4.027882 4.361892 4.416640 11.326639 4.653839 27 C 4.402869 4.465014 5.174369 11.495532 4.776325 28 C 5.488269 5.041485 6.524545 12.809517 5.624714 29 C 6.178919 5.502427 7.199107 13.898345 6.299392 30 C 5.918420 5.414705 6.679711 13.768725 6.206468 31 C 4.911260 4.864413 5.353706 12.548894 5.433277 32 H 2.100101 2.150093 6.324726 9.564401 1.081846 33 H 3.230329 2.148632 6.135069 12.225719 3.145441 34 H 3.242334 5.015431 1.900073 8.150188 4.376790 35 H 5.082484 6.125704 3.319746 10.940307 6.138697 36 H 6.884807 8.921314 3.348935 7.710905 8.186158 37 H 6.874423 9.084847 4.069421 5.633304 8.076437 38 H 8.046817 10.277166 5.832724 3.489013 9.080373 39 H 6.562071 8.605570 4.890469 3.493428 7.407536 40 H 5.071032 7.153898 2.523886 5.646599 6.153320 41 H 4.193053 4.529423 4.917245 10.688604 4.577975 42 H 7.126590 6.228236 8.272931 14.900324 7.124852 43 H 6.714466 6.088208 7.441199 14.680913 6.976315 44 H 3.257171 3.958786 4.068538 10.937486 4.116053 45 H 2.514555 4.185398 2.740559 9.179134 3.745294 46 H 5.630725 6.944011 2.995538 9.650749 6.652944 47 H 6.631753 7.909440 3.479248 10.562399 7.734081 48 H 6.080796 6.928416 4.182312 11.334989 6.977517 11 12 13 14 15 11 C 0.000000 12 C 2.521395 0.000000 13 C 3.372796 1.552171 0.000000 14 C 4.784134 2.541199 1.563322 0.000000 15 C 5.876162 3.913424 2.558672 1.532886 0.000000 16 C 5.439556 2.962926 2.517421 1.503316 2.479538 17 C 7.204848 4.782191 4.811359 3.912596 4.668510 18 C 6.649535 4.367494 4.258897 3.668116 4.348653 19 C 10.317404 8.930458 8.908075 8.915381 9.272168 20 C 7.351742 5.339353 5.267877 4.930520 5.483728 21 C 8.342889 6.382862 6.513284 6.141310 6.771832 22 C 9.213735 7.457927 7.577782 7.339395 7.889808 23 C 9.204813 7.643789 7.609591 7.538663 7.941887 24 C 8.315825 6.798810 6.578228 6.595950 6.883365 25 C 7.346452 5.603819 5.324190 5.234475 5.572006 26 C 3.292993 2.514029 1.523275 2.534418 2.994946 27 C 3.708877 3.581319 2.532111 3.619530 3.661441 28 C 4.371701 4.721241 3.806398 4.767025 4.655462 29 C 4.680385 5.080140 4.350093 5.122162 5.095717 30 C 4.351861 4.391586 3.847834 4.420786 4.637270 31 C 3.662033 3.107607 2.561609 3.123815 3.615717 32 H 3.130122 4.455469 5.212429 6.625022 7.624337 33 H 1.081195 2.856680 3.574158 4.856546 5.894419 34 H 4.376048 2.654351 1.919834 2.470963 3.064858 35 H 4.902370 2.736677 2.167530 1.093668 2.154631 36 H 8.127287 5.742395 5.871544 4.948964 5.666891 37 H 8.594354 6.540748 6.806988 6.306255 7.045683 38 H 10.053362 8.320505 8.540292 8.270114 8.867573 39 H 8.558502 7.253860 6.918935 7.072945 7.228184 40 H 6.794872 5.116332 4.606936 4.611495 4.802406 41 H 3.997628 3.821929 2.723634 3.859371 3.812442 42 H 5.512722 6.128005 5.433930 6.173185 6.060271 43 H 5.001805 5.072524 4.697195 5.096094 5.350954 44 H 2.724405 1.091293 2.188181 2.812229 4.222829 45 H 3.301297 1.091440 2.176347 2.730266 4.173217 46 H 6.053664 4.216235 2.779179 2.167532 1.092473 47 H 6.830379 4.707214 3.510558 2.170899 1.092982 48 H 5.857651 4.236877 2.826649 2.173328 1.092774 16 17 18 19 20 16 C 0.000000 17 C 2.431070 0.000000 18 C 2.227883 1.370964 0.000000 19 C 7.736027 6.607033 5.696329 0.000000 20 C 3.594973 2.534217 1.468780 4.227633 0.000000 21 C 4.718667 3.026265 2.500995 3.716093 1.402200 22 C 5.974903 4.403375 3.772002 2.451133 2.423231 23 C 6.323362 5.203049 4.267378 1.428959 2.798675 24 C 5.542316 4.941194 3.762372 2.451554 2.423518 25 C 4.159387 3.761401 2.485263 3.717140 1.401585 26 C 3.859616 6.240388 5.745483 10.271988 6.749383 27 C 4.867259 7.229433 6.542057 10.505912 7.355313 28 C 6.122143 8.522683 7.895442 11.840973 8.735739 29 C 6.573302 8.984076 8.543203 12.890450 9.534098 30 C 5.868906 8.215094 7.955847 12.709938 9.082207 31 C 4.527183 6.853132 6.602976 11.469226 7.753398 32 H 6.755567 7.927387 7.025508 8.813810 7.101838 33 H 5.718244 7.620411 7.199452 11.237050 8.050752 34 H 2.421989 4.169022 3.151209 7.086895 3.762181 35 H 2.119438 4.263066 4.330275 9.795903 5.698763 36 H 3.489943 1.080595 2.214734 6.602622 2.938515 37 H 4.823751 2.738664 2.727369 4.581945 2.162246 38 H 6.862314 5.067015 4.646210 2.673242 3.406767 39 H 6.185225 5.880506 4.632182 2.674388 3.407083 40 H 3.782007 4.032233 2.685957 4.591680 2.151605 41 H 4.883522 7.124486 6.262058 9.741689 6.888977 42 H 7.637907 10.051195 9.620169 13.908394 10.604981 43 H 6.514950 8.777402 8.658899 13.604203 9.859756 44 H 3.378260 5.137641 4.993514 9.845866 6.105529 45 H 2.549221 3.918508 3.516468 8.089233 4.452228 46 H 2.763870 4.791063 4.189627 8.585678 5.090818 47 H 2.690289 4.479265 4.401012 9.451449 5.592612 48 H 3.434513 5.703036 5.404087 10.248987 6.530090 21 22 23 24 25 21 C 0.000000 22 C 1.384619 0.000000 23 C 2.410261 1.401839 0.000000 24 C 2.789014 2.426872 1.400880 0.000000 25 C 2.414565 2.788960 2.410275 1.385662 0.000000 26 C 8.021461 9.060662 9.013272 7.905404 6.696655 27 C 8.687020 9.592945 9.345742 8.123973 7.040890 28 C 10.070206 10.976310 10.705093 9.461950 8.403501 29 C 10.831544 11.837021 11.692372 10.504519 9.365135 30 C 10.313772 11.418963 11.437280 10.344423 9.116363 31 C 8.959584 10.088655 10.168205 9.127476 7.867574 32 H 7.878576 8.314539 8.028957 7.260721 6.766223 33 H 9.069400 10.025504 10.074217 9.168148 8.118257 34 H 5.094481 5.988417 5.833266 4.715189 3.520879 35 H 6.797651 8.067022 8.396375 7.541440 6.167421 36 H 2.929411 4.249155 5.270966 5.284530 4.288381 37 H 1.085107 2.133008 3.388681 3.873885 3.402820 38 H 2.146992 1.084628 2.158352 3.409073 3.873557 39 H 3.873747 3.409363 2.157603 1.084743 2.148078 40 H 3.396428 3.873206 3.393932 2.142807 1.084271 41 H 8.239007 9.030537 8.651811 7.377366 6.395164 42 H 11.909194 12.903634 12.730222 11.521954 10.404541 43 H 11.044463 12.201663 12.303167 11.256584 9.996150 44 H 7.069028 8.222239 8.530556 7.754367 6.522620 45 H 5.393956 6.489914 6.783446 6.063694 4.876685 46 H 6.445283 7.435276 7.317980 6.164027 4.931991 47 H 6.786902 7.946366 8.105864 7.144364 5.830604 48 H 7.833429 8.938232 8.941163 7.831025 6.547652 26 27 28 29 30 26 C 0.000000 27 C 1.395002 0.000000 28 C 2.408494 1.386071 0.000000 29 C 2.826943 2.429289 1.385747 0.000000 30 C 2.444159 2.786389 2.382238 1.390833 0.000000 31 C 1.395987 2.380431 2.723388 2.395578 1.384956 32 H 5.625972 5.611503 6.433116 7.197434 7.209440 33 H 3.130560 3.641021 4.048284 4.047097 3.583003 34 H 3.192679 3.609885 4.994587 5.875440 5.630943 35 H 2.762016 4.039628 4.997027 5.053679 4.100755 36 H 7.295346 8.306031 9.594192 10.025347 9.212028 37 H 8.325947 9.132765 10.502610 11.149973 10.507642 38 H 10.039272 10.617257 12.002543 12.833473 12.369110 39 H 8.127709 8.161109 9.444987 10.580284 10.562279 40 H 5.877391 6.104499 7.445045 8.456429 8.300116 41 H 2.146761 1.082859 2.148269 3.405093 3.869167 42 H 3.910871 3.405642 2.147990 1.084129 2.164269 43 H 3.411464 3.870290 3.380159 2.164305 1.084434 44 H 2.738913 3.987420 4.925054 4.980788 4.046561 45 H 3.459520 4.486340 5.710787 6.133678 5.429446 46 H 3.318845 3.648897 4.731692 5.438453 5.221870 47 H 4.004989 4.723572 5.637503 5.960422 5.407194 48 H 2.663727 3.188514 3.926422 4.236053 3.848945 31 32 33 34 35 31 C 0.000000 32 H 6.473156 0.000000 33 H 3.087897 4.161485 0.000000 34 H 4.429946 5.009702 4.950187 0.000000 35 H 2.829469 7.117463 4.770831 3.474690 0.000000 36 H 7.852142 8.733397 8.548500 5.211622 5.206944 37 H 9.130314 8.348274 9.255215 5.624570 6.809543 38 H 11.022973 9.073027 10.868724 7.013206 8.935114 39 H 9.422656 7.302280 9.435918 5.003609 8.080588 40 H 7.110592 6.400839 7.527524 2.732739 5.627535 41 H 3.368896 5.270016 4.201097 3.171476 4.519929 42 H 3.389581 7.978833 4.814402 6.929724 6.060781 43 H 2.135689 7.999417 4.094425 6.551636 4.572964 44 H 2.802902 5.152929 2.685819 3.636462 2.560560 45 H 4.102579 4.593928 3.790706 2.548613 3.022820 46 H 4.245774 7.397208 6.226122 2.641709 3.062124 47 H 4.428149 8.582320 6.817162 3.873107 2.514752 48 H 3.065681 7.872885 5.714820 3.740247 2.475457 36 37 38 39 40 36 H 0.000000 37 H 2.309471 0.000000 38 H 4.709516 2.457587 0.000000 39 H 6.298666 4.958586 4.304410 0.000000 40 H 4.760441 4.299407 4.957815 2.473030 0.000000 41 H 8.201539 8.795913 10.076944 7.312305 5.412827 42 H 11.088564 12.233315 13.905261 11.556315 9.475752 43 H 9.725385 11.154877 13.120275 11.526809 9.222012 44 H 6.031197 7.084973 9.030566 8.267452 6.081123 45 H 4.826362 5.502137 7.310542 6.633583 4.565276 46 H 5.800996 6.876983 8.459587 6.393998 4.055441 47 H 5.368115 6.967359 8.874172 7.566488 5.176182 48 H 6.698711 8.109757 9.926738 8.099084 5.711723 41 42 43 44 45 41 H 0.000000 42 H 4.290378 0.000000 43 H 4.953142 2.522570 0.000000 44 H 4.473500 5.980534 4.525120 0.000000 45 H 4.562342 7.192548 6.080378 1.772882 0.000000 46 H 3.486900 6.394186 6.057839 4.760731 4.399731 47 H 4.890532 6.875079 5.988117 4.907951 4.820289 48 H 3.550780 5.133365 4.546710 4.413509 4.734511 46 47 48 46 H 0.000000 47 H 1.775767 0.000000 48 H 1.774843 1.771408 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304464 0.0727558 0.0657157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4939865700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.001012 -0.000893 0.001902 Rot= 1.000000 0.000054 -0.000000 0.000028 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2930 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1507. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949039 A.U. after 8 cycles NFock= 8 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 -0.000010884 0.000058435 0.000048675 2 9 -0.000032294 0.000050001 -0.000026858 3 9 0.000037063 -0.000014686 -0.000021185 4 8 0.000056900 0.000018744 0.000115873 5 7 0.000084203 -0.000008757 0.000034988 6 7 0.000017553 -0.000025994 -0.000023419 7 7 0.000098767 0.000003997 -0.000063665 8 7 -0.000095688 -0.000134858 0.000116377 9 7 0.000090563 -0.000014982 0.000009409 10 6 -0.000047916 0.000060946 0.000040581 11 6 -0.000021775 0.000112054 0.000003921 12 6 -0.000046552 0.000102183 0.000058191 13 6 0.000060530 0.000013977 -0.000110213 14 6 -0.000120155 -0.000104877 0.000062417 15 6 -0.000052940 -0.000032064 -0.000025498 16 6 -0.000141163 -0.000086980 0.000038666 17 6 -0.000047490 -0.000010367 -0.000010697 18 6 -0.000021607 0.000015788 -0.000078136 19 6 -0.000164232 0.000011915 -0.000002332 20 6 -0.000019504 0.000006445 -0.000020774 21 6 -0.000023159 0.000004250 0.000063975 22 6 -0.000039608 0.000012237 0.000067828 23 6 0.000078177 -0.000004008 -0.000044762 24 6 0.000031800 -0.000009241 -0.000037274 25 6 0.000054517 -0.000026334 -0.000037536 26 6 -0.000051004 0.000114990 -0.000052502 27 6 -0.000003618 0.000003399 -0.000004000 28 6 0.000000127 0.000006349 -0.000010166 29 6 -0.000040441 0.000017813 0.000030290 30 6 -0.000016148 0.000021621 -0.000001943 31 6 0.000043348 -0.000120754 -0.000063612 32 1 -0.000004235 -0.000008197 -0.000003746 33 1 0.000021980 0.000018560 0.000026448 34 1 0.000336347 0.000006979 -0.000030667 35 1 0.000008591 -0.000080900 0.000039131 36 1 -0.000017033 -0.000001267 -0.000006486 37 1 0.000013095 -0.000021094 0.000012641 38 1 -0.000017227 0.000003840 0.000000096 39 1 0.000001770 -0.000000613 -0.000019009 40 1 0.000001579 -0.000009576 0.000022308 41 1 -0.000006972 0.000001130 -0.000013278 42 1 0.000003520 0.000002436 -0.000008417 43 1 0.000005872 0.000001201 -0.000000681 44 1 0.000017521 0.000004688 0.000005816 45 1 -0.000003679 0.000055001 -0.000064551 46 1 -0.000026049 -0.000026364 -0.000026995 47 1 0.000010841 0.000021054 0.000001420 48 1 -0.000003290 -0.000008119 0.000009347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336347 RMS 0.000056624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675517 RMS 0.000107771 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.81D-06 DEPred=-5.77D-06 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.7838D-01 4.1435D-02 Trust test= 8.34D-01 RLast= 1.38D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00329 0.00555 0.00730 0.00858 Eigenvalues --- 0.01052 0.01177 0.01259 0.01533 0.01588 Eigenvalues --- 0.01712 0.01801 0.01825 0.02049 0.02070 Eigenvalues --- 0.02080 0.02137 0.02144 0.02151 0.02175 Eigenvalues --- 0.02183 0.02184 0.02205 0.02213 0.02219 Eigenvalues --- 0.02222 0.02236 0.02242 0.02252 0.02263 Eigenvalues --- 0.02266 0.02271 0.02376 0.02461 0.02509 Eigenvalues --- 0.02730 0.02933 0.04160 0.04471 0.04995 Eigenvalues --- 0.05395 0.05521 0.05589 0.05627 0.05902 Eigenvalues --- 0.06837 0.07330 0.08384 0.09556 0.12722 Eigenvalues --- 0.15662 0.15686 0.15878 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16015 0.16024 0.16173 0.16912 Eigenvalues --- 0.18547 0.18950 0.20436 0.21763 0.22029 Eigenvalues --- 0.22294 0.22792 0.22926 0.23476 0.23605 Eigenvalues --- 0.23858 0.24064 0.24582 0.24867 0.24982 Eigenvalues --- 0.24999 0.25000 0.25086 0.25561 0.25750 Eigenvalues --- 0.26312 0.27562 0.29046 0.29273 0.30179 Eigenvalues --- 0.30440 0.31713 0.33448 0.34419 0.34425 Eigenvalues --- 0.34495 0.34558 0.34589 0.34765 0.35330 Eigenvalues --- 0.35393 0.35419 0.35453 0.35482 0.35495 Eigenvalues --- 0.35640 0.35791 0.35858 0.35897 0.35992 Eigenvalues --- 0.37294 0.39089 0.41167 0.41738 0.42456 Eigenvalues --- 0.42939 0.43183 0.45453 0.45577 0.46643 Eigenvalues --- 0.46736 0.46858 0.47017 0.47086 0.47618 Eigenvalues --- 0.47766 0.48120 0.48410 0.50024 0.52110 Eigenvalues --- 0.52663 0.53759 0.54495 0.56552 0.59582 Eigenvalues --- 0.63298 0.64349 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.99588070D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56276 0.18680 0.41498 -0.05680 2.97377 RFO-DIIS coefs: -1.00189 -0.70900 -0.48081 -0.88981 Iteration 1 RMS(Cart)= 0.00063970 RMS(Int)= 0.00000847 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27843 0.00006 -0.00003 -0.00002 -0.00005 3.27838 R2 3.23781 -0.00006 0.00001 -0.00004 -0.00004 3.23777 R3 2.55669 0.00003 0.00001 -0.00001 -0.00000 2.55669 R4 2.53698 0.00005 0.00006 -0.00007 -0.00002 2.53697 R5 2.64921 0.00032 0.00022 -0.00014 0.00009 2.64930 R6 1.84703 -0.00009 -0.00005 0.00015 0.00010 1.84713 R7 2.54827 -0.00001 0.00000 -0.00004 -0.00004 2.54823 R8 2.54105 0.00013 -0.00002 0.00006 0.00004 2.54109 R9 2.72915 0.00021 -0.00002 0.00008 0.00006 2.72921 R10 2.49591 0.00002 0.00001 -0.00000 0.00000 2.49591 R11 2.56468 0.00000 -0.00004 0.00007 0.00003 2.56470 R12 2.49650 0.00005 0.00001 -0.00002 -0.00001 2.49649 R13 2.46462 0.00002 -0.00010 0.00015 0.00005 2.46467 R14 2.60316 -0.00001 -0.00010 0.00008 -0.00002 2.60314 R15 2.19650 0.00007 -0.00003 0.00005 0.00002 2.19652 R16 2.04439 -0.00001 -0.00001 0.00000 -0.00000 2.04439 R17 2.04316 -0.00002 0.00002 -0.00004 -0.00002 2.04314 R18 2.93318 0.00025 -0.00013 0.00026 0.00013 2.93330 R19 2.06225 -0.00001 0.00005 -0.00009 -0.00004 2.06220 R20 2.06252 -0.00008 0.00009 -0.00013 -0.00004 2.06248 R21 2.95425 0.00068 -0.00028 0.00049 0.00022 2.95447 R22 2.87857 0.00018 0.00009 0.00004 0.00012 2.87870 R23 2.89673 0.00006 0.00006 -0.00003 0.00002 2.89676 R24 2.84086 0.00021 -0.00035 0.00037 0.00002 2.84087 R25 2.06673 -0.00006 0.00008 -0.00013 -0.00005 2.06668 R26 2.06448 -0.00001 -0.00000 0.00001 0.00001 2.06448 R27 2.06544 -0.00002 0.00006 -0.00009 -0.00004 2.06540 R28 2.06504 -0.00001 -0.00006 0.00007 0.00001 2.06505 R29 2.59075 0.00002 0.00008 -0.00006 0.00001 2.59076 R30 2.04203 0.00000 -0.00002 0.00003 0.00001 2.04204 R31 2.77559 0.00003 -0.00001 0.00002 0.00001 2.77560 R32 2.70034 -0.00004 0.00011 -0.00017 -0.00007 2.70027 R33 2.64977 0.00008 -0.00011 0.00018 0.00007 2.64984 R34 2.64861 0.00007 -0.00017 0.00025 0.00008 2.64869 R35 2.61655 -0.00001 0.00008 -0.00011 -0.00003 2.61652 R36 2.05055 -0.00001 0.00001 -0.00003 -0.00001 2.05054 R37 2.64909 0.00007 -0.00015 0.00022 0.00008 2.64917 R38 2.04965 0.00000 -0.00002 0.00002 0.00000 2.04966 R39 2.64728 0.00004 -0.00008 0.00012 0.00004 2.64732 R40 2.61852 -0.00002 0.00008 -0.00010 -0.00002 2.61850 R41 2.04987 0.00001 -0.00004 0.00005 0.00001 2.04988 R42 2.04898 -0.00002 0.00000 -0.00001 -0.00000 2.04897 R43 2.63617 0.00004 -0.00001 0.00002 0.00002 2.63619 R44 2.63803 0.00003 0.00002 -0.00001 0.00001 2.63804 R45 2.61930 0.00003 -0.00004 0.00007 0.00003 2.61932 R46 2.04631 -0.00001 -0.00003 0.00003 0.00000 2.04631 R47 2.61868 0.00001 -0.00006 0.00009 0.00003 2.61871 R48 2.62829 -0.00003 0.00003 -0.00005 -0.00002 2.62827 R49 2.04871 0.00001 -0.00002 0.00003 0.00001 2.04872 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04928 -0.00000 0.00000 -0.00001 -0.00000 2.04928 A1 1.56486 0.00004 -0.00024 0.00023 -0.00001 1.56485 A2 1.85374 0.00055 0.00109 -0.00084 0.00025 1.85399 A3 1.91401 -0.00005 0.00002 -0.00000 0.00001 1.91403 A4 2.11060 -0.00002 0.00005 -0.00003 0.00002 2.11062 A5 2.25790 0.00007 -0.00005 0.00005 -0.00002 2.25788 A6 1.78761 0.00003 -0.00008 0.00005 -0.00002 1.78759 A7 1.78468 -0.00003 -0.00007 0.00003 -0.00004 1.78464 A8 1.96043 0.00001 -0.00015 0.00007 -0.00007 1.96036 A9 2.01025 0.00004 0.00010 -0.00006 0.00004 2.01029 A10 2.12156 -0.00002 -0.00002 -0.00001 -0.00004 2.12152 A11 2.15134 -0.00001 -0.00007 0.00007 0.00001 2.15134 A12 1.92821 0.00002 0.00004 -0.00002 0.00001 1.92822 A13 2.14572 0.00001 0.00012 -0.00015 -0.00005 2.14567 A14 2.20920 -0.00003 -0.00011 0.00018 0.00005 2.20925 A15 1.96551 0.00013 0.00012 -0.00007 0.00005 1.96555 A16 1.90018 -0.00006 -0.00021 0.00029 0.00008 1.90026 A17 1.85803 -0.00005 -0.00007 0.00010 0.00004 1.85807 A18 1.92908 -0.00001 0.00001 0.00000 0.00001 1.92909 A19 1.91270 -0.00003 -0.00000 -0.00007 -0.00007 1.91263 A20 1.89593 0.00001 0.00014 -0.00026 -0.00011 1.89582 A21 1.91767 -0.00014 -0.00029 0.00026 -0.00004 1.91763 A22 1.92567 0.00030 -0.00006 0.00018 0.00011 1.92578 A23 1.87210 -0.00006 0.00040 -0.00026 0.00015 1.87225 A24 1.90775 0.00009 -0.00026 0.00028 0.00002 1.90777 A25 1.91388 0.00004 0.00019 -0.00030 -0.00011 1.91378 A26 1.92657 -0.00024 0.00005 -0.00018 -0.00013 1.92643 A27 1.94526 -0.00009 0.00041 -0.00043 -0.00004 1.94522 A28 1.92572 0.00064 -0.00045 0.00042 -0.00004 1.92569 A29 1.88539 -0.00020 -0.00004 0.00013 0.00009 1.88549 A30 1.91113 -0.00031 -0.00030 0.00048 0.00015 1.91127 A31 1.90398 0.00011 0.00025 -0.00029 -0.00005 1.90393 A32 1.89130 -0.00014 0.00019 -0.00032 -0.00013 1.89117 A33 1.92286 0.00007 0.00012 -0.00008 0.00003 1.92289 A34 1.92699 -0.00003 -0.00001 -0.00001 -0.00001 1.92697 A35 1.93057 0.00000 0.00002 -0.00003 -0.00002 1.93054 A36 1.89699 -0.00002 -0.00009 0.00010 0.00002 1.89701 A37 1.89580 -0.00002 -0.00001 0.00004 0.00001 1.89581 A38 1.88978 0.00000 0.00001 -0.00002 -0.00002 1.88976 A39 1.98212 -0.00006 0.00032 -0.00024 0.00005 1.98217 A40 2.14347 -0.00027 0.00008 0.00011 0.00013 2.14360 A41 2.15731 0.00033 -0.00025 0.00013 -0.00016 2.15715 A42 1.92758 -0.00002 0.00016 -0.00015 -0.00000 1.92758 A43 2.10682 -0.00000 -0.00010 0.00007 -0.00003 2.10679 A44 2.24852 0.00003 -0.00005 0.00009 0.00005 2.24857 A45 1.98968 0.00003 -0.00004 0.00008 0.00003 1.98971 A46 2.08870 -0.00002 -0.00004 0.00001 -0.00003 2.08868 A47 2.20472 -0.00001 0.00008 -0.00009 -0.00001 2.20471 A48 2.11469 0.00003 0.00010 -0.00014 -0.00004 2.11465 A49 2.09332 -0.00003 -0.00001 0.00000 -0.00001 2.09331 A50 2.07517 0.00000 -0.00009 0.00014 0.00005 2.07522 A51 2.10849 -0.00001 0.00006 -0.00008 -0.00003 2.10846 A52 2.09825 0.00003 -0.00008 0.00013 0.00005 2.09830 A53 2.07629 -0.00002 0.00003 -0.00005 -0.00002 2.07627 A54 2.09024 -0.00002 0.00007 -0.00012 -0.00005 2.09020 A55 2.09986 -0.00001 0.00006 -0.00009 -0.00003 2.09983 A56 2.09304 0.00003 -0.00013 0.00021 0.00008 2.09312 A57 2.09376 -0.00003 0.00007 -0.00014 -0.00007 2.09370 A58 2.09553 -0.00001 0.00009 -0.00011 -0.00003 2.09550 A59 2.09389 0.00004 -0.00016 0.00025 0.00009 2.09398 A60 2.09016 -0.00002 0.00011 -0.00017 -0.00006 2.09010 A61 2.09307 0.00003 -0.00013 0.00021 0.00008 2.09315 A62 2.09994 -0.00001 0.00002 -0.00004 -0.00002 2.09992 A63 2.10837 0.00001 0.00002 -0.00003 -0.00001 2.10836 A64 2.08289 0.00000 -0.00012 0.00018 0.00006 2.08295 A65 2.09189 -0.00001 0.00010 -0.00015 -0.00005 2.09184 A66 2.09990 -0.00003 0.00004 0.00002 0.00004 2.09993 A67 2.14014 0.00009 0.00001 0.00002 0.00001 2.14015 A68 2.04303 -0.00006 -0.00000 -0.00003 -0.00004 2.04298 A69 2.09441 0.00003 -0.00001 0.00003 0.00002 2.09443 A70 2.08653 -0.00001 0.00008 -0.00010 -0.00003 2.08650 A71 2.10224 -0.00002 -0.00005 0.00007 0.00001 2.10225 A72 2.07019 0.00000 -0.00003 0.00004 0.00001 2.07021 A73 2.07622 0.00001 -0.00004 0.00006 0.00002 2.07624 A74 2.13677 -0.00001 0.00007 -0.00010 -0.00003 2.13674 A75 2.06263 0.00000 -0.00006 0.00010 0.00003 2.06266 A76 2.10052 -0.00000 0.00005 -0.00007 -0.00002 2.10050 A77 2.12004 0.00000 0.00002 -0.00003 -0.00001 2.12002 A78 2.08246 0.00000 0.00004 -0.00008 -0.00003 2.08242 A79 2.11967 -0.00001 -0.00001 -0.00000 -0.00001 2.11966 A80 2.08106 0.00000 -0.00003 0.00008 0.00005 2.08110 A81 2.08268 0.00005 0.00006 -0.00009 -0.00004 2.08264 A82 2.05343 -0.00009 -0.00002 0.00001 -0.00001 2.05342 A83 2.14708 0.00004 -0.00003 0.00008 0.00005 2.14713 A84 3.13989 0.00011 0.00049 0.00085 0.00135 3.14123 A85 3.14304 -0.00005 -0.00061 -0.00119 -0.00180 3.14124 D1 0.00168 -0.00002 -0.00071 -0.00025 -0.00096 0.00072 D2 3.11898 -0.00009 -0.00014 -0.00025 -0.00041 3.11857 D3 0.00638 0.00001 0.00032 0.00055 0.00086 0.00724 D4 -3.11282 0.00002 0.00022 0.00023 0.00046 -3.11236 D5 1.26807 0.00001 0.00022 -0.00037 -0.00015 1.26792 D6 -0.83659 -0.00019 0.00078 -0.00101 -0.00022 -0.83681 D7 -2.93577 -0.00004 0.00052 -0.00073 -0.00021 -2.93598 D8 0.00294 0.00000 0.00015 -0.00002 0.00012 0.00305 D9 3.10874 0.00002 -0.00001 0.00050 0.00052 3.10927 D10 -0.00433 0.00002 0.00024 0.00013 0.00037 -0.00396 D11 -3.13554 0.00001 -0.00006 0.00004 -0.00004 -3.13558 D12 -3.10621 0.00001 0.00033 -0.00044 -0.00008 -3.10629 D13 0.04576 -0.00000 0.00003 -0.00053 -0.00049 0.04527 D14 -1.57190 0.00002 0.00018 0.00030 0.00047 -1.57142 D15 2.56546 -0.00001 0.00024 0.00013 0.00037 2.56583 D16 0.52456 0.00003 0.00020 0.00024 0.00044 0.52500 D17 1.52610 0.00004 0.00004 0.00092 0.00097 1.52707 D18 -0.61972 0.00001 0.00010 0.00076 0.00086 -0.61886 D19 -2.66063 0.00005 0.00006 0.00086 0.00093 -2.65970 D20 -0.00070 -0.00002 -0.00048 -0.00010 -0.00058 -0.00128 D21 3.13282 0.00001 0.00013 0.00004 0.00017 3.13299 D22 -0.00178 0.00004 0.00062 0.00018 0.00079 -0.00099 D23 -3.13515 0.00000 -0.00001 0.00004 0.00003 -3.13512 D24 0.00358 -0.00004 -0.00049 -0.00018 -0.00066 0.00292 D25 3.13433 -0.00002 -0.00016 -0.00008 -0.00024 3.13409 D26 -0.00931 0.00003 0.00089 -0.00013 0.00077 -0.00854 D27 -3.12639 0.00011 0.00037 -0.00013 0.00022 -3.12617 D28 0.01455 -0.00002 -0.00065 0.00057 -0.00008 0.01446 D29 -3.14002 -0.00004 -0.00060 0.00035 -0.00025 -3.14027 D30 0.92172 -0.00016 0.00009 -0.00042 -0.00033 0.92139 D31 3.03717 0.00018 -0.00036 0.00015 -0.00021 3.03696 D32 -1.13182 -0.00003 -0.00035 -0.00008 -0.00043 -1.13225 D33 3.05129 -0.00014 -0.00009 -0.00009 -0.00018 3.05111 D34 -1.11645 0.00019 -0.00054 0.00048 -0.00006 -1.11650 D35 0.99774 -0.00002 -0.00052 0.00025 -0.00028 0.99747 D36 -1.14290 -0.00016 0.00009 -0.00045 -0.00036 -1.14327 D37 0.97255 0.00017 -0.00036 0.00011 -0.00024 0.97231 D38 3.08674 -0.00004 -0.00034 -0.00012 -0.00046 3.08628 D39 -1.05163 0.00000 -0.00018 -0.00010 -0.00028 -1.05191 D40 1.07558 -0.00001 -0.00067 0.00051 -0.00014 1.07544 D41 3.14013 0.00006 -0.00070 0.00044 -0.00026 3.13987 D42 3.12097 -0.00007 0.00041 -0.00071 -0.00031 3.12065 D43 -1.03500 -0.00008 -0.00008 -0.00011 -0.00018 -1.03518 D44 1.02954 -0.00001 -0.00011 -0.00018 -0.00029 1.02924 D45 1.01449 -0.00003 0.00031 -0.00041 -0.00011 1.01438 D46 -3.14147 -0.00004 -0.00018 0.00019 0.00002 -3.14145 D47 -1.07693 0.00003 -0.00021 0.00012 -0.00009 -1.07702 D48 -0.01385 0.00012 -0.00067 0.00015 -0.00051 -0.01436 D49 -3.13841 0.00010 -0.00045 -0.00031 -0.00076 -3.13918 D50 2.06793 -0.00006 -0.00068 0.00014 -0.00053 2.06740 D51 -1.05664 -0.00008 -0.00046 -0.00032 -0.00078 -1.05742 D52 -2.11246 -0.00007 -0.00085 0.00019 -0.00066 -2.11312 D53 1.04616 -0.00009 -0.00063 -0.00027 -0.00091 1.04525 D54 1.00399 0.00026 -0.00052 0.00053 0.00002 1.00401 D55 3.09945 0.00027 -0.00054 0.00060 0.00005 3.09950 D56 -1.09229 0.00025 -0.00054 0.00055 0.00000 -1.09229 D57 -1.13165 -0.00027 0.00003 -0.00005 -0.00001 -1.13167 D58 0.96381 -0.00027 -0.00000 0.00002 0.00002 0.96383 D59 3.05525 -0.00028 -0.00000 -0.00003 -0.00003 3.05522 D60 3.08439 0.00003 -0.00016 0.00023 0.00008 3.08447 D61 -1.10333 0.00003 -0.00019 0.00030 0.00011 -1.10322 D62 0.98811 0.00001 -0.00019 0.00026 0.00006 0.98817 D63 2.37898 -0.00007 -0.00031 -0.00006 -0.00038 2.37860 D64 -0.78934 -0.00015 0.00030 -0.00007 0.00022 -0.78912 D65 -1.75694 0.00003 -0.00036 -0.00000 -0.00035 -1.75729 D66 1.35792 -0.00006 0.00026 -0.00001 0.00025 1.35817 D67 0.31806 -0.00010 -0.00013 -0.00027 -0.00040 0.31767 D68 -2.85026 -0.00019 0.00048 -0.00028 0.00020 -2.85006 D69 -0.01300 0.00001 0.00011 -0.00074 -0.00063 -0.01363 D70 -3.14060 0.00003 0.00006 -0.00051 -0.00045 -3.14105 D71 3.10388 -0.00001 0.00021 -0.00039 -0.00019 3.10369 D72 -0.02372 0.00001 0.00015 -0.00016 -0.00000 -0.02373 D73 2.86632 0.00002 0.00015 -0.00001 0.00014 2.86646 D74 -0.27597 0.00001 0.00010 0.00007 0.00016 -0.27581 D75 -0.28999 -0.00000 0.00021 -0.00026 -0.00005 -0.29004 D76 2.85091 -0.00002 0.00015 -0.00018 -0.00003 2.85088 D77 3.13059 -0.00001 -0.00006 0.00010 0.00004 3.13062 D78 -0.03028 -0.00000 -0.00010 0.00019 0.00009 -0.03019 D79 -0.01032 0.00000 -0.00001 0.00003 0.00001 -0.01030 D80 3.11200 0.00001 -0.00004 0.00011 0.00007 3.11207 D81 -3.13372 0.00001 0.00009 -0.00013 -0.00004 -3.13377 D82 -0.00055 0.00001 0.00018 -0.00024 -0.00007 -0.00062 D83 0.00719 -0.00000 0.00003 -0.00005 -0.00002 0.00717 D84 3.14036 -0.00001 0.00012 -0.00017 -0.00005 3.14031 D85 0.00634 -0.00000 -0.00002 0.00001 -0.00001 0.00632 D86 3.13823 0.00000 -0.00003 0.00008 0.00004 3.13828 D87 -3.11622 -0.00001 0.00000 -0.00007 -0.00007 -3.11629 D88 0.01567 -0.00000 -0.00000 -0.00001 -0.00001 0.01566 D89 3.13884 0.00001 0.00000 0.00007 0.00007 3.13891 D90 0.00088 0.00000 0.00004 -0.00002 0.00002 0.00090 D91 0.00690 0.00000 0.00001 0.00000 0.00002 0.00692 D92 -3.13106 -0.00000 0.00005 -0.00009 -0.00004 -3.13109 D93 3.14127 -0.00001 0.00002 -0.00010 -0.00008 3.14120 D94 0.00316 -0.00000 -0.00003 0.00000 -0.00003 0.00312 D95 -0.00396 -0.00000 -0.00002 -0.00001 -0.00003 -0.00398 D96 3.14111 0.00000 -0.00007 0.00009 0.00002 3.14113 D97 -0.00014 0.00000 -0.00002 0.00004 0.00003 -0.00012 D98 -3.13327 0.00001 -0.00009 0.00016 0.00006 -3.13322 D99 3.13796 -0.00000 0.00003 -0.00005 -0.00002 3.13794 D100 0.00483 0.00000 -0.00005 0.00006 0.00001 0.00484 D101 -3.12551 -0.00001 0.00005 -0.00011 -0.00007 -3.12557 D102 0.01517 -0.00001 -0.00005 0.00002 -0.00002 0.01515 D103 -0.00002 0.00001 -0.00015 0.00033 0.00017 0.00015 D104 3.14066 0.00001 -0.00025 0.00045 0.00021 3.14088 D105 -0.01392 0.00002 -0.00029 0.00040 0.00011 -0.01381 D106 3.12556 0.00000 0.00007 -0.00003 0.00003 3.12559 D107 -3.13901 0.00000 -0.00010 -0.00004 -0.00013 -3.13914 D108 0.00047 -0.00002 0.00026 -0.00048 -0.00021 0.00026 D109 3.14098 -0.00000 0.00004 -0.00008 -0.00003 3.14094 D110 -0.00032 -0.00000 -0.00006 0.00002 -0.00004 -0.00036 D111 0.00030 -0.00000 0.00012 -0.00020 -0.00008 0.00023 D112 -3.14099 -0.00000 0.00002 -0.00011 -0.00008 -3.14107 D113 -3.14108 -0.00001 0.00007 -0.00014 -0.00007 -3.14116 D114 0.00040 -0.00000 -0.00005 0.00004 -0.00000 0.00040 D115 0.00022 -0.00000 0.00017 -0.00024 -0.00007 0.00014 D116 -3.14149 -0.00000 0.00005 -0.00006 0.00000 -3.14149 D117 0.00022 0.00000 -0.00006 0.00010 0.00004 0.00026 D118 -3.14059 0.00000 -0.00005 0.00012 0.00006 -3.14053 D119 -3.14125 -0.00000 0.00004 -0.00009 -0.00004 -3.14129 D120 0.00111 -0.00000 0.00006 -0.00007 -0.00001 0.00110 D121 3.13893 -0.00001 0.00020 -0.00016 0.00003 3.13896 D122 -0.00058 0.00001 -0.00015 0.00026 0.00011 -0.00048 D123 -0.00342 -0.00001 0.00018 -0.00018 0.00001 -0.00341 D124 3.14025 0.00001 -0.00017 0.00025 0.00008 3.14033 Item Value Threshold Converged? Maximum Force 0.000676 0.000002 NO RMS Force 0.000108 0.000001 NO Maximum Displacement 0.003249 0.000006 NO RMS Displacement 0.000640 0.000004 NO Predicted change in Energy=-8.492588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975858 7.948996 6.682194 2 9 0 -1.997450 10.820923 2.807414 3 9 0 2.379330 9.371984 -0.039558 4 8 0 1.071231 8.412396 4.469417 5 7 0 1.118006 11.181073 5.102061 6 7 0 2.117539 10.901921 5.963088 7 7 0 2.716819 12.581126 4.572790 8 7 0 -0.493878 7.382599 6.484070 9 7 0 3.781736 4.262574 11.977191 10 6 0 3.049870 11.766646 5.606058 11 6 0 1.492540 12.178804 4.282034 12 6 0 -0.110227 10.421489 5.119062 13 6 0 -0.061342 9.186385 4.180141 14 6 0 -1.361591 8.339638 4.371720 15 6 0 -1.378127 7.119844 3.443492 16 6 0 -1.483633 7.885573 5.799626 17 6 0 -2.191198 7.256206 8.038635 18 6 0 -0.868257 7.027224 7.761222 19 6 0 2.993445 4.732894 11.264133 20 6 0 0.123824 6.444337 8.674097 21 6 0 -0.113823 6.372952 10.054205 22 6 0 0.821042 5.810226 10.906550 23 6 0 2.024234 5.311536 10.387990 24 6 0 2.277131 5.384814 9.012052 25 6 0 1.332587 5.946797 8.168230 26 6 0 0.063195 9.647197 2.733520 27 6 0 1.178419 9.291506 1.974695 28 6 0 1.294154 9.730233 0.664978 29 6 0 0.332608 10.523246 0.059263 30 6 0 -0.784735 10.885234 0.804174 31 6 0 -0.898498 10.446367 2.112819 32 1 0 4.002927 11.814243 6.115765 33 1 0 0.849697 12.577505 3.509537 34 1 0 0.889765 7.970944 5.322423 35 1 0 -2.218581 8.977906 4.138832 36 1 0 -2.741111 7.039965 8.943361 37 1 0 -1.030302 6.776389 10.472231 38 1 0 0.630255 5.761938 11.973177 39 1 0 3.208582 4.999088 8.611682 40 1 0 1.523302 5.997272 7.102059 41 1 0 1.949726 8.673023 2.416456 42 1 0 0.457401 10.847359 -0.967737 43 1 0 -1.569779 11.503294 0.382629 44 1 0 -0.936065 11.079378 4.843304 45 1 0 -0.255987 10.092275 6.149386 46 1 0 -0.497061 6.498938 3.621546 47 1 0 -2.272727 6.517670 3.621382 48 1 0 -1.378493 7.433083 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921297 0.000000 3 F 8.711193 5.418568 0.000000 4 O 4.635736 4.240289 4.791951 0.000000 5 N 5.450033 3.886023 5.594639 2.840422 0.000000 6 N 5.931237 5.186325 6.200081 3.086025 1.348466 7 N 7.636281 5.332841 5.629054 4.482963 2.190087 8 N 2.553484 5.253627 7.400723 2.751158 4.351612 9 N 9.343007 12.668691 13.132977 8.996362 10.110811 10 C 7.214008 5.848268 6.169037 4.056841 2.080627 11 C 6.604439 4.024720 5.228842 3.794528 1.344688 12 C 4.094929 3.010792 5.823290 2.419573 1.444234 13 C 4.035568 2.881771 4.878236 1.401949 2.493908 14 C 2.845479 3.001357 5.875338 2.435870 3.841296 15 C 3.705325 3.806066 5.596629 2.953399 5.047287 16 C 1.734844 4.222987 7.157372 2.928195 4.256224 17 C 1.713354 6.333279 9.519635 4.971874 5.914295 18 C 2.540855 6.340933 8.769087 4.064024 5.317033 19 C 8.183523 11.553753 12.234040 7.962525 9.114133 20 C 3.979913 7.620517 9.465000 4.738161 6.015356 21 C 4.695275 8.709102 10.821001 6.062470 7.011359 22 C 6.069264 9.932119 11.616010 6.947703 7.913677 23 C 6.759441 10.197667 11.195852 6.749300 7.950708 24 C 6.292627 9.290901 9.891391 5.590705 7.087187 25 C 4.977931 7.973994 8.955186 4.452943 6.070015 26 C 5.264196 2.372625 3.623559 2.356737 3.012539 27 C 6.420351 3.621972 2.346461 2.647256 3.654385 28 C 7.590303 4.076063 1.342505 4.032387 4.671581 29 C 7.838108 3.615261 2.350370 4.944766 5.145813 30 C 6.926300 2.342602 3.607369 4.795158 4.709541 31 C 5.606378 1.352941 4.065855 3.683805 3.679897 32 H 7.997776 6.923611 6.818262 4.783081 3.122703 33 H 6.791445 3.418304 5.021077 4.280021 2.134981 34 H 4.097865 4.773223 5.738690 0.977460 3.225768 35 H 2.846193 2.284356 6.225353 3.354392 4.112732 36 H 2.448330 7.245586 10.599532 6.036033 6.840844 37 H 4.418661 8.720266 11.351670 6.567094 7.270157 38 H 6.766223 10.793951 12.664814 7.970308 8.764540 39 H 7.118440 9.730676 9.729020 5.777309 7.409783 40 H 4.922190 7.355765 7.945072 3.601111 5.571001 41 H 6.556074 4.510711 2.589424 2.248183 3.767565 42 H 8.871822 4.503194 2.594620 5.989029 6.114753 43 H 7.368488 2.555018 4.507348 5.764583 5.440685 44 H 4.164320 2.310451 6.144053 3.358842 2.072801 45 H 3.503601 3.838280 6.765112 2.721359 2.042114 46 H 4.196984 4.646884 5.470987 2.615290 5.169405 47 H 3.451327 4.388201 6.572004 3.935887 5.952882 48 H 4.602642 3.468337 4.880091 3.355129 5.253534 6 7 8 9 10 6 N 0.000000 7 N 2.260927 0.000000 8 N 4.413225 6.402050 0.000000 9 N 9.111527 11.187381 7.628225 0.000000 10 C 1.320780 1.357182 5.705166 9.871072 0.000000 11 C 2.201589 1.321083 5.639007 11.274864 2.085232 12 C 2.430254 3.599254 3.353399 10.005676 3.468836 13 C 3.296891 4.404159 2.957841 9.990354 4.286097 14 C 4.604574 5.887621 2.476060 10.045868 5.720924 15 C 5.733424 6.918778 3.177428 10.373630 6.773228 16 C 4.700374 6.418500 1.304247 8.888900 5.971000 17 C 6.013681 8.028417 2.305113 7.755643 7.330095 18 C 5.211674 7.339257 1.377523 6.858581 6.516024 19 C 8.180782 10.317235 6.483160 1.162349 9.027218 20 C 5.585206 7.823332 2.461323 5.389883 6.804526 21 C 6.498290 8.752135 3.729570 4.829799 7.673780 22 C 7.214159 9.463381 4.874393 3.508163 8.278999 23 C 7.130278 9.335050 5.086333 2.591273 8.098595 24 C 6.305563 8.466834 4.249744 3.509318 7.275005 25 C 5.480151 7.671870 2.869476 4.831473 6.586685 26 C 4.027999 4.362634 4.416487 11.325510 4.654436 27 C 4.402575 4.465240 5.174454 11.494231 4.776552 28 C 5.488240 5.042078 6.524590 12.808182 5.625281 29 C 6.179363 5.503749 7.198950 13.897104 6.300515 30 C 5.919280 5.416586 6.679391 13.767665 6.207993 31 C 4.912085 4.866124 5.353337 12.547897 5.434654 32 H 2.100078 2.150106 6.324269 9.562057 1.081843 33 H 3.230312 2.148642 6.135152 12.224405 3.145418 34 H 3.241683 5.015362 1.900011 8.148708 4.376512 35 H 5.082487 6.126147 3.319600 10.939745 6.138924 36 H 6.885000 8.921623 3.348966 7.711392 8.186243 37 H 6.874684 9.085113 4.069480 5.633816 8.076515 38 H 8.046901 10.277198 5.832711 3.489977 9.080267 39 H 6.561164 8.604753 4.890406 3.492508 7.406673 40 H 5.070104 7.153238 2.523897 5.645938 6.152569 41 H 4.192224 4.528959 4.917507 10.687187 4.577596 42 H 7.127087 6.229635 8.272782 14.899052 7.126063 43 H 6.715615 6.090492 7.440784 14.679939 6.978161 44 H 3.257285 3.958786 4.068638 10.937038 4.116043 45 H 2.514729 4.185405 2.740611 9.178885 3.745319 46 H 5.630738 6.944558 2.995815 9.650194 6.653401 47 H 6.631718 7.909883 3.479567 10.562269 7.734386 48 H 6.080718 6.928914 4.182433 11.334390 6.977892 11 12 13 14 15 11 C 0.000000 12 C 2.521434 0.000000 13 C 3.373351 1.552238 0.000000 14 C 4.784695 2.541365 1.563436 0.000000 15 C 5.876815 3.913561 2.558743 1.532898 0.000000 16 C 5.439901 2.963154 2.517490 1.503325 2.479686 17 C 7.205133 4.782611 4.811430 3.912588 4.668514 18 C 6.649578 4.367683 4.258783 3.668042 4.348717 19 C 10.317170 8.930554 8.907764 8.915173 9.272033 20 C 7.351715 5.339550 5.267710 4.930424 5.483740 21 C 8.343037 6.383283 6.513278 6.141288 6.771842 22 C 9.213789 7.458286 7.577707 7.339334 7.889784 23 C 9.204605 7.643896 7.609302 7.538483 7.941794 24 C 8.315464 6.798745 6.577824 6.595753 6.883320 25 C 7.346156 5.603749 5.323798 5.234288 5.571998 26 C 3.293927 2.514043 1.523341 2.534448 2.994826 27 C 3.709309 3.581133 2.532203 3.619867 3.661886 28 C 4.372407 4.721120 3.806508 4.767250 4.655680 29 C 4.681678 5.080159 4.350175 5.122084 5.095367 30 C 4.353713 4.391842 3.847926 4.420431 4.636407 31 C 3.663863 3.107971 2.561679 3.123362 3.614759 32 H 3.130099 4.455470 5.212539 6.625152 7.624576 33 H 1.081185 2.856646 3.574828 4.857229 5.895220 34 H 4.376280 2.654526 1.920081 2.471513 3.065630 35 H 4.902924 2.736775 2.167683 1.093642 2.154589 36 H 8.127696 5.742954 5.871674 4.948953 5.666805 37 H 8.594728 6.541384 6.807155 6.306325 7.045716 38 H 10.053526 8.320975 8.540291 8.270075 8.867527 39 H 8.557977 7.253642 6.918412 7.072697 7.228119 40 H 6.794470 5.116091 4.606425 4.611295 4.802455 41 H 3.997486 3.821598 2.723695 3.859925 3.813367 42 H 5.514014 6.128024 5.434020 6.173103 6.059906 43 H 5.003946 5.072907 4.697291 5.095577 5.349789 44 H 2.724314 1.091270 2.188229 2.812409 4.222890 45 H 3.301205 1.091419 2.176338 2.730237 4.173296 46 H 6.054389 4.216467 2.779254 2.167567 1.092476 47 H 6.830969 4.707362 3.510624 2.170885 1.092963 48 H 5.858299 4.236865 2.826673 2.173325 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.431031 0.000000 18 C 2.227848 1.370971 0.000000 19 C 7.735919 6.606925 5.696234 0.000000 20 C 3.594950 2.534220 1.468784 4.227534 0.000000 21 C 4.718669 3.026243 2.501002 3.716024 1.402237 22 C 5.974886 4.403338 3.771990 2.451091 2.423233 23 C 6.323281 5.202987 4.267318 1.428924 2.798611 24 C 5.542275 4.941215 3.762387 2.451525 2.423537 25 C 4.159354 3.761437 2.485295 3.717073 1.401626 26 C 3.859664 6.240463 5.745402 10.271714 6.749255 27 C 4.867573 7.229671 6.542152 10.505662 7.355307 28 C 6.122375 8.522870 7.895502 11.840738 8.735718 29 C 6.573266 8.984071 8.543092 12.890203 9.533964 30 C 5.868643 8.214951 7.955610 12.709708 9.082001 31 C 4.526874 6.852991 6.602719 11.468981 7.753177 32 H 6.755496 7.927189 7.025063 8.813073 7.101295 33 H 5.718668 7.620761 7.199570 11.236874 8.050796 34 H 2.422401 4.169052 3.151030 7.086209 3.761770 35 H 2.119334 4.263035 4.330155 9.795675 5.698637 36 H 3.489896 1.080599 2.214768 6.602552 2.938560 37 H 4.823798 2.738666 2.727406 4.581869 2.162302 38 H 6.862294 5.066957 4.646187 2.673264 3.406768 39 H 6.185171 5.880527 4.632196 2.674442 3.407106 40 H 3.782019 4.032319 2.686048 4.591604 2.151675 41 H 4.884042 7.124852 6.262284 9.741424 6.889051 42 H 7.637866 10.051179 9.620058 13.908157 10.604850 43 H 6.514536 8.777149 8.658578 13.603987 9.859502 44 H 3.378575 5.138302 4.993875 9.846114 6.105895 45 H 2.549309 3.918876 3.516735 8.089648 4.452626 46 H 2.764076 4.791058 4.189725 8.585551 5.090850 47 H 2.690460 4.479309 4.401188 9.451435 5.592742 48 H 3.434617 5.703041 5.404123 10.248830 6.530078 21 22 23 24 25 21 C 0.000000 22 C 1.384604 0.000000 23 C 2.410250 1.401880 0.000000 24 C 2.789115 2.426993 1.400903 0.000000 25 C 2.414666 2.789038 2.410242 1.385649 0.000000 26 C 8.021499 9.060635 9.013021 7.905023 6.696296 27 C 8.687136 9.592970 9.345539 8.123657 7.040648 28 C 10.070318 10.976342 10.704899 9.461636 8.403252 29 C 10.831579 11.837009 11.692139 10.504146 9.364784 30 C 10.313772 11.418942 11.437043 10.344028 9.115949 31 C 8.959577 10.088623 10.167954 9.127066 7.867138 32 H 7.878235 8.314099 8.028221 7.259780 6.765371 33 H 9.069593 10.025602 10.074073 9.167881 8.118059 34 H 5.094166 5.987980 5.832618 4.714468 3.520210 35 H 6.797604 8.066939 8.396173 7.541220 6.167208 36 H 2.929424 4.249154 5.270952 5.284600 4.288457 37 H 1.085099 2.132974 3.388670 3.873979 3.402923 38 H 2.146962 1.084631 2.158439 3.409206 3.873638 39 H 3.873855 3.409504 2.157678 1.084751 2.148060 40 H 3.396539 3.873281 3.393892 2.142763 1.084269 41 H 8.239160 9.030572 8.651618 7.377086 6.395003 42 H 11.909232 12.903629 12.729997 11.521588 10.404198 43 H 11.044437 12.201638 12.302928 11.256174 9.995697 44 H 7.069654 8.222794 8.530821 7.754427 6.522676 45 H 5.394551 6.490497 6.783851 6.063970 4.876913 46 H 6.445296 7.435255 7.317897 6.164006 4.932018 47 H 6.786974 7.946418 8.105900 7.144501 5.830781 48 H 7.833431 8.938198 8.941046 7.830938 6.547599 26 27 28 29 30 26 C 0.000000 27 C 1.395011 0.000000 28 C 2.408530 1.386085 0.000000 29 C 2.826959 2.429292 1.385760 0.000000 30 C 2.444197 2.786407 2.382264 1.390821 0.000000 31 C 1.395992 2.380413 2.723383 2.395543 1.384955 32 H 5.626469 5.611640 6.433632 7.198550 7.210948 33 H 3.131692 3.641646 4.049199 4.048673 3.585268 34 H 3.193033 3.610331 4.995040 5.875843 5.631307 35 H 2.762128 4.039981 4.997295 5.053664 4.100458 36 H 7.295473 8.306291 9.594401 10.025378 9.211942 37 H 8.326159 9.133038 10.502880 11.150173 10.507817 38 H 10.039326 10.617344 12.002645 12.833550 12.369196 39 H 8.127187 8.160638 9.444515 10.579765 10.561746 40 H 5.876904 6.104162 7.444697 8.455955 8.299552 41 H 2.146751 1.082861 2.148288 3.405107 3.869187 42 H 3.910893 3.405649 2.147995 1.084136 2.164256 43 H 3.411508 3.870307 3.380175 2.164286 1.084432 44 H 2.738769 3.987035 4.924680 4.980548 4.046624 45 H 3.459496 4.486290 5.710756 6.133659 5.429517 46 H 3.318736 3.649354 4.731914 5.438130 5.221104 47 H 4.004844 4.723998 5.637688 5.959959 5.406144 48 H 2.663513 3.188968 3.926621 4.235562 3.847807 31 32 33 34 35 31 C 0.000000 32 H 6.474459 0.000000 33 H 3.090106 4.161472 0.000000 34 H 4.430255 5.009203 4.950613 0.000000 35 H 2.829085 7.117600 4.771525 3.475151 0.000000 36 H 7.852076 8.733332 8.548959 5.211639 5.206933 37 H 9.130491 8.348183 9.255617 5.624423 6.809597 38 H 11.023049 9.072739 10.868915 7.012816 8.935059 39 H 9.422110 7.301159 9.435498 5.002806 8.080314 40 H 7.109998 6.399880 7.527245 2.732006 5.627307 41 H 3.368875 5.269514 4.201174 3.171920 4.520432 42 H 3.389555 7.980076 4.815940 6.930138 6.060757 43 H 2.135714 8.001287 4.096993 6.551978 4.572482 44 H 2.803152 5.152944 2.685567 3.636698 2.560725 45 H 4.102691 4.593981 3.790476 2.548854 3.022568 46 H 4.244949 7.397532 6.226979 2.642550 3.062106 47 H 4.427067 8.582509 6.817892 3.873874 2.514647 48 H 3.064439 7.873160 5.715646 3.740976 2.475420 36 37 38 39 40 36 H 0.000000 37 H 2.309498 0.000000 38 H 4.709485 2.457520 0.000000 39 H 6.298734 4.958688 4.304575 0.000000 40 H 4.760549 4.299531 4.957893 2.472954 0.000000 41 H 8.201910 8.796209 10.077020 7.311863 5.412611 42 H 11.088580 12.233516 13.905346 11.555801 9.475289 43 H 9.725197 11.155031 13.120371 11.526263 9.221398 44 H 6.032041 7.085859 9.031258 8.267327 6.080976 45 H 4.826876 5.502876 7.311210 6.633754 4.565359 46 H 5.800879 6.877006 8.459537 6.393966 4.055553 47 H 5.368020 6.967401 8.874171 7.566633 5.176463 48 H 6.698638 8.109795 9.926691 8.098963 5.711707 41 42 43 44 45 41 H 0.000000 42 H 4.290400 0.000000 43 H 4.953161 2.522538 0.000000 44 H 4.473022 5.980283 4.525364 0.000000 45 H 4.562259 7.192532 6.080503 1.772774 0.000000 46 H 3.487929 6.393846 6.056805 4.760866 4.400018 47 H 4.891473 6.874578 5.986661 4.908048 4.820357 48 H 3.551744 5.132870 4.545236 4.413357 4.734442 46 47 48 46 H 0.000000 47 H 1.775765 0.000000 48 H 1.774856 1.771384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304077 0.0727624 0.0657180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4638478579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000435 -0.000015 0.000161 Rot= 1.000000 0.000004 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3155 1481. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949105 A.U. after 7 cycles NFock= 7 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 -0.000031832 -0.000016528 0.000007529 2 9 -0.000032214 0.000066538 -0.000025150 3 9 0.000039622 -0.000015445 -0.000023943 4 8 0.000031129 0.000023677 0.000092728 5 7 0.000036576 0.000007639 0.000022017 6 7 0.000004795 0.000025076 0.000013172 7 7 0.000055783 0.000061502 0.000021112 8 7 -0.000149387 -0.000177763 0.000115448 9 7 0.000011367 -0.000055649 0.000027670 10 6 0.000008517 -0.000014162 -0.000029765 11 6 -0.000009444 0.000042472 -0.000033171 12 6 -0.000030598 0.000061334 0.000047645 13 6 0.000039341 0.000024355 -0.000100720 14 6 -0.000080968 -0.000086642 0.000088160 15 6 -0.000043244 -0.000024176 -0.000010502 16 6 -0.000060899 -0.000029519 0.000034766 17 6 -0.000029227 0.000041963 0.000017959 18 6 -0.000021036 -0.000015540 -0.000071973 19 6 -0.000002062 0.000087804 -0.000044257 20 6 -0.000013186 -0.000001670 -0.000011587 21 6 -0.000011655 0.000006974 0.000028748 22 6 -0.000015836 -0.000004291 0.000031441 23 6 -0.000004474 -0.000034633 0.000001045 24 6 0.000023083 -0.000016743 -0.000012375 25 6 0.000024672 -0.000009181 -0.000020283 26 6 -0.000033845 0.000079483 -0.000046950 27 6 -0.000001852 0.000005524 0.000001970 28 6 -0.000016715 0.000013038 0.000006064 29 6 -0.000023234 0.000007910 0.000014761 30 6 -0.000011216 0.000013802 0.000004271 31 6 0.000046773 -0.000103414 -0.000039372 32 1 -0.000002876 -0.000003110 -0.000001956 33 1 0.000018702 0.000019954 0.000016367 34 1 0.000302051 0.000043617 -0.000081912 35 1 0.000009607 -0.000067899 0.000025885 36 1 -0.000009288 0.000008419 -0.000003146 37 1 0.000008395 -0.000013801 0.000007084 38 1 -0.000008551 -0.000001010 -0.000001712 39 1 -0.000001910 -0.000002051 -0.000008415 40 1 -0.000004808 -0.000004828 0.000020941 41 1 -0.000003309 0.000002312 -0.000012529 42 1 0.000003907 0.000001796 -0.000004230 43 1 0.000003731 0.000000898 0.000002548 44 1 0.000012151 0.000022956 -0.000010415 45 1 0.000000674 0.000051121 -0.000047120 46 1 -0.000026444 -0.000024352 -0.000026065 47 1 0.000001531 0.000011547 0.000004676 48 1 -0.000002298 -0.000009306 0.000013540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302051 RMS 0.000047183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653580 RMS 0.000102921 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= -6.64D-07 DEPred=-8.49D-07 R= 7.82D-01 Trust test= 7.82D-01 RLast= 4.41D-03 DXMaxT set to 1.06D-01 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00329 0.00533 0.00734 0.00875 Eigenvalues --- 0.00998 0.01174 0.01245 0.01541 0.01591 Eigenvalues --- 0.01728 0.01801 0.01951 0.02069 0.02078 Eigenvalues --- 0.02115 0.02143 0.02149 0.02172 0.02183 Eigenvalues --- 0.02184 0.02199 0.02212 0.02214 0.02219 Eigenvalues --- 0.02236 0.02241 0.02251 0.02258 0.02265 Eigenvalues --- 0.02269 0.02346 0.02422 0.02479 0.02511 Eigenvalues --- 0.02936 0.04099 0.04444 0.04998 0.05113 Eigenvalues --- 0.05415 0.05573 0.05621 0.05903 0.05905 Eigenvalues --- 0.06932 0.07356 0.08407 0.09569 0.12727 Eigenvalues --- 0.15450 0.15672 0.15864 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16007 0.16018 0.16058 0.16190 0.16761 Eigenvalues --- 0.18625 0.18987 0.20752 0.21827 0.22025 Eigenvalues --- 0.22266 0.22766 0.22897 0.23416 0.23605 Eigenvalues --- 0.23786 0.23995 0.24571 0.24907 0.24982 Eigenvalues --- 0.25000 0.25006 0.25132 0.25654 0.25761 Eigenvalues --- 0.25860 0.27383 0.29090 0.29298 0.29910 Eigenvalues --- 0.30472 0.31880 0.33459 0.34329 0.34437 Eigenvalues --- 0.34507 0.34563 0.34589 0.34770 0.35326 Eigenvalues --- 0.35412 0.35419 0.35452 0.35481 0.35494 Eigenvalues --- 0.35642 0.35793 0.35861 0.35898 0.36002 Eigenvalues --- 0.37977 0.39040 0.41045 0.41731 0.42451 Eigenvalues --- 0.42932 0.43166 0.45219 0.45543 0.46376 Eigenvalues --- 0.46727 0.46774 0.46990 0.47128 0.47621 Eigenvalues --- 0.47746 0.48112 0.48358 0.50007 0.52237 Eigenvalues --- 0.52465 0.53714 0.54396 0.56455 0.59505 Eigenvalues --- 0.63342 0.64109 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.87730340D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91967 -0.01181 0.04853 0.13014 -0.04233 RFO-DIIS coefs: 3.00000 -0.97149 -0.70716 -0.49809 -0.86746 Iteration 1 RMS(Cart)= 0.00054193 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27838 0.00006 -0.00002 -0.00005 -0.00006 3.27832 R2 3.23777 -0.00005 0.00003 -0.00007 -0.00004 3.23773 R3 2.55669 0.00003 0.00004 -0.00003 0.00001 2.55670 R4 2.53697 0.00005 -0.00005 0.00000 -0.00004 2.53692 R5 2.64930 0.00023 -0.00001 0.00007 0.00006 2.64936 R6 1.84713 -0.00015 -0.00004 0.00012 0.00008 1.84722 R7 2.54823 0.00001 -0.00001 -0.00005 -0.00006 2.54817 R8 2.54109 0.00010 0.00002 0.00004 0.00007 2.54116 R9 2.72921 0.00017 -0.00009 0.00013 0.00004 2.72925 R10 2.49591 0.00002 0.00001 -0.00000 0.00000 2.49592 R11 2.56470 -0.00001 -0.00003 0.00007 0.00003 2.56474 R12 2.49649 0.00005 -0.00004 0.00001 -0.00003 2.49645 R13 2.46467 0.00002 -0.00005 0.00012 0.00008 2.46475 R14 2.60314 0.00000 -0.00005 0.00001 -0.00004 2.60310 R15 2.19652 0.00005 -0.00003 0.00005 0.00003 2.19655 R16 2.04439 -0.00000 -0.00000 -0.00000 -0.00001 2.04438 R17 2.04314 -0.00001 0.00002 -0.00004 -0.00002 2.04313 R18 2.93330 0.00021 -0.00008 0.00022 0.00014 2.93345 R19 2.06220 0.00001 0.00004 -0.00008 -0.00005 2.06216 R20 2.06248 -0.00006 0.00006 -0.00008 -0.00003 2.06246 R21 2.95447 0.00062 -0.00015 0.00041 0.00026 2.95473 R22 2.87870 0.00014 0.00002 0.00014 0.00016 2.87886 R23 2.89676 0.00005 0.00001 0.00001 0.00002 2.89678 R24 2.84087 0.00021 -0.00013 0.00011 -0.00002 2.84085 R25 2.06668 -0.00005 0.00005 -0.00011 -0.00006 2.06662 R26 2.06448 -0.00001 -0.00000 0.00001 0.00001 2.06449 R27 2.06540 -0.00001 0.00003 -0.00006 -0.00004 2.06537 R28 2.06505 -0.00002 -0.00002 0.00002 -0.00000 2.06505 R29 2.59076 0.00001 0.00003 0.00000 0.00003 2.59079 R30 2.04204 0.00000 -0.00001 0.00002 0.00000 2.04204 R31 2.77560 0.00004 -0.00001 0.00003 0.00002 2.77562 R32 2.70027 -0.00002 0.00007 -0.00014 -0.00007 2.70020 R33 2.64984 0.00005 -0.00007 0.00013 0.00007 2.64991 R34 2.64869 0.00003 -0.00009 0.00016 0.00007 2.64875 R35 2.61652 0.00001 0.00002 -0.00004 -0.00002 2.61650 R36 2.05054 -0.00001 0.00001 -0.00003 -0.00002 2.05052 R37 2.64917 0.00003 -0.00007 0.00015 0.00008 2.64925 R38 2.04966 0.00000 -0.00000 0.00000 0.00000 2.04966 R39 2.64732 0.00001 -0.00005 0.00008 0.00004 2.64736 R40 2.61850 -0.00000 0.00003 -0.00004 -0.00001 2.61848 R41 2.04988 0.00000 -0.00001 0.00002 0.00001 2.04989 R42 2.04897 -0.00002 0.00000 -0.00001 -0.00001 2.04896 R43 2.63619 0.00003 -0.00002 0.00004 0.00002 2.63621 R44 2.63804 0.00003 0.00001 0.00000 0.00001 2.63806 R45 2.61932 0.00001 -0.00001 0.00003 0.00003 2.61935 R46 2.04631 -0.00001 -0.00001 0.00002 0.00001 2.04632 R47 2.61871 -0.00000 -0.00002 0.00005 0.00003 2.61873 R48 2.62827 -0.00002 0.00002 -0.00004 -0.00003 2.62824 R49 2.04872 0.00001 -0.00001 0.00003 0.00002 2.04874 R50 2.61719 -0.00000 -0.00001 0.00001 -0.00000 2.61718 R51 2.04928 -0.00000 0.00001 -0.00001 -0.00001 2.04927 A1 1.56485 0.00006 -0.00008 0.00006 -0.00002 1.56483 A2 1.85399 0.00047 0.00036 -0.00000 0.00036 1.85435 A3 1.91403 -0.00005 -0.00002 0.00004 0.00002 1.91405 A4 2.11062 -0.00001 0.00005 -0.00002 0.00003 2.11064 A5 2.25788 0.00006 -0.00001 0.00000 -0.00002 2.25786 A6 1.78759 0.00003 -0.00000 -0.00003 -0.00003 1.78756 A7 1.78464 -0.00002 0.00001 -0.00005 -0.00004 1.78460 A8 1.96036 0.00003 -0.00003 -0.00007 -0.00010 1.96027 A9 2.01029 0.00002 -0.00000 0.00004 0.00004 2.01034 A10 2.12152 -0.00001 0.00001 -0.00006 -0.00005 2.12148 A11 2.15134 -0.00001 -0.00001 0.00001 0.00000 2.15135 A12 1.92822 0.00002 0.00002 0.00000 0.00001 1.92823 A13 2.14567 0.00001 0.00006 -0.00012 -0.00008 2.14558 A14 2.20925 -0.00003 -0.00003 0.00012 0.00008 2.20932 A15 1.96555 0.00012 0.00003 0.00001 0.00004 1.96560 A16 1.90026 -0.00006 -0.00007 0.00011 0.00004 1.90030 A17 1.85807 -0.00004 -0.00001 0.00012 0.00011 1.85818 A18 1.92909 -0.00001 -0.00006 0.00002 -0.00005 1.92904 A19 1.91263 -0.00002 0.00003 -0.00005 -0.00002 1.91261 A20 1.89582 0.00001 0.00008 -0.00021 -0.00012 1.89569 A21 1.91763 -0.00010 -0.00005 0.00005 -0.00001 1.91762 A22 1.92578 0.00027 -0.00004 0.00010 0.00004 1.92582 A23 1.87225 -0.00008 0.00012 0.00002 0.00015 1.87240 A24 1.90777 0.00007 -0.00008 0.00011 0.00002 1.90779 A25 1.91378 0.00003 0.00006 -0.00024 -0.00018 1.91360 A26 1.92643 -0.00019 0.00002 -0.00005 -0.00003 1.92640 A27 1.94522 -0.00008 0.00013 -0.00013 -0.00002 1.94520 A28 1.92569 0.00065 -0.00018 0.00009 -0.00010 1.92559 A29 1.88549 -0.00022 -0.00004 0.00016 0.00013 1.88561 A30 1.91127 -0.00034 -0.00011 0.00028 0.00013 1.91141 A31 1.90393 0.00012 0.00014 -0.00015 -0.00001 1.90392 A32 1.89117 -0.00013 0.00013 -0.00026 -0.00013 1.89104 A33 1.92289 0.00007 -0.00003 0.00008 0.00005 1.92294 A34 1.92697 -0.00003 0.00005 -0.00006 -0.00001 1.92696 A35 1.93054 0.00000 0.00002 -0.00006 -0.00005 1.93049 A36 1.89701 -0.00002 -0.00003 0.00004 0.00002 1.89703 A37 1.89581 -0.00002 -0.00002 0.00005 0.00001 1.89582 A38 1.88976 0.00000 0.00004 -0.00005 -0.00002 1.88974 A39 1.98217 -0.00008 0.00012 -0.00001 0.00007 1.98224 A40 2.14360 -0.00031 0.00011 0.00007 0.00012 2.14373 A41 2.15715 0.00038 -0.00009 -0.00006 -0.00019 2.15696 A42 1.92758 -0.00003 0.00005 -0.00004 0.00001 1.92758 A43 2.10679 0.00000 -0.00002 -0.00004 -0.00006 2.10673 A44 2.24857 0.00003 -0.00003 0.00008 0.00005 2.24862 A45 1.98971 0.00002 -0.00002 0.00007 0.00004 1.98976 A46 2.08868 -0.00001 -0.00002 -0.00001 -0.00003 2.08865 A47 2.20471 -0.00001 0.00004 -0.00005 -0.00001 2.20469 A48 2.11465 0.00004 0.00005 -0.00008 -0.00003 2.11462 A49 2.09331 -0.00003 0.00000 -0.00001 -0.00000 2.09330 A50 2.07522 -0.00001 -0.00005 0.00008 0.00004 2.07526 A51 2.10846 -0.00000 0.00003 -0.00005 -0.00002 2.10844 A52 2.09830 0.00001 -0.00005 0.00009 0.00003 2.09833 A53 2.07627 -0.00001 0.00003 -0.00004 -0.00001 2.07626 A54 2.09020 -0.00001 0.00005 -0.00009 -0.00004 2.09015 A55 2.09983 -0.00000 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0.00003 3.13412 D26 -0.00854 -0.00001 0.00021 -0.00005 0.00016 -0.00838 D27 -3.12617 0.00009 0.00002 0.00011 0.00010 -3.12607 D28 0.01446 -0.00002 -0.00022 -0.00003 -0.00026 0.01420 D29 -3.14027 -0.00003 -0.00017 0.00001 -0.00016 -3.14043 D30 0.92139 -0.00015 0.00007 -0.00003 0.00004 0.92143 D31 3.03696 0.00017 -0.00009 0.00019 0.00010 3.03706 D32 -1.13225 -0.00000 -0.00009 0.00005 -0.00004 -1.13229 D33 3.05111 -0.00015 -0.00004 0.00013 0.00009 3.05119 D34 -1.11650 0.00017 -0.00020 0.00035 0.00015 -1.11636 D35 0.99747 -0.00001 -0.00020 0.00021 0.00001 0.99748 D36 -1.14327 -0.00016 0.00005 -0.00015 -0.00011 -1.14337 D37 0.97231 0.00016 -0.00012 0.00007 -0.00005 0.97226 D38 3.08628 -0.00001 -0.00011 -0.00007 -0.00019 3.08609 D39 -1.05191 0.00003 0.00011 -0.00011 -0.00000 -1.05191 D40 1.07544 -0.00001 -0.00015 0.00022 0.00008 1.07552 D41 3.13987 0.00007 -0.00011 0.00005 -0.00006 3.13981 D42 3.12065 -0.00006 0.00028 -0.00030 -0.00003 3.12062 D43 -1.03518 -0.00010 0.00002 0.00003 0.00005 -1.03513 D44 1.02924 -0.00002 0.00006 -0.00015 -0.00009 1.02915 D45 1.01438 -0.00002 0.00025 -0.00005 0.00019 1.01458 D46 -3.14145 -0.00006 -0.00001 0.00028 0.00028 -3.14117 D47 -1.07702 0.00002 0.00004 0.00011 0.00013 -1.07689 D48 -0.01436 0.00012 -0.00033 0.00046 0.00015 -0.01422 D49 -3.13918 0.00011 -0.00017 0.00026 0.00009 -3.13909 D50 2.06740 -0.00004 -0.00028 0.00041 0.00013 2.06753 D51 -1.05742 -0.00005 -0.00013 0.00020 0.00007 -1.05735 D52 -2.11312 -0.00006 -0.00034 0.00036 0.00002 -2.11310 D53 1.04525 -0.00007 -0.00018 0.00015 -0.00004 1.04521 D54 1.00401 0.00027 -0.00035 0.00023 -0.00011 1.00389 D55 3.09950 0.00027 -0.00035 0.00029 -0.00006 3.09944 D56 -1.09229 0.00025 -0.00028 0.00015 -0.00013 -1.09242 D57 -1.13167 -0.00027 -0.00008 0.00001 -0.00006 -1.13173 D58 0.96383 -0.00027 -0.00008 0.00008 -0.00001 0.96382 D59 3.05522 -0.00028 -0.00001 -0.00006 -0.00007 3.05514 D60 3.08447 0.00002 -0.00023 0.00025 0.00003 3.08450 D61 -1.10322 0.00002 -0.00023 0.00032 0.00008 -1.10314 D62 0.98817 0.00001 -0.00016 0.00018 0.00001 0.98818 D63 2.37860 -0.00006 -0.00031 -0.00001 -0.00033 2.37827 D64 -0.78912 -0.00017 -0.00007 -0.00020 -0.00027 -0.78939 D65 -1.75729 0.00004 -0.00041 0.00007 -0.00034 -1.75763 D66 1.35817 -0.00007 -0.00016 -0.00012 -0.00028 1.35789 D67 0.31767 -0.00009 -0.00025 -0.00010 -0.00035 0.31732 D68 -2.85006 -0.00020 -0.00000 -0.00028 -0.00029 -2.85035 D69 -0.01363 0.00004 0.00013 0.00010 0.00024 -0.01340 D70 -3.14105 0.00006 0.00008 0.00005 0.00013 -3.14092 D71 3.10369 -0.00000 0.00006 -0.00013 -0.00006 3.10363 D72 -0.02373 0.00001 0.00001 -0.00018 -0.00017 -0.02390 D73 2.86646 0.00001 0.00005 -0.00009 -0.00004 2.86642 D74 -0.27581 0.00000 0.00003 -0.00005 -0.00002 -0.27583 D75 -0.29004 0.00000 0.00011 -0.00004 0.00008 -0.28996 D76 2.85088 -0.00001 0.00009 0.00000 0.00009 2.85098 D77 3.13062 -0.00001 -0.00004 0.00005 0.00001 3.13063 D78 -0.03019 -0.00001 -0.00009 0.00017 0.00008 -0.03011 D79 -0.01030 0.00000 -0.00001 0.00001 -0.00001 -0.01031 D80 3.11207 0.00001 -0.00007 0.00013 0.00006 3.11213 D81 -3.13377 0.00001 0.00005 -0.00007 -0.00003 -3.13379 D82 -0.00062 0.00001 0.00010 -0.00017 -0.00007 -0.00069 D83 0.00717 -0.00000 0.00002 -0.00003 -0.00001 0.00716 D84 3.14031 -0.00001 0.00007 -0.00012 -0.00006 3.14026 D85 0.00632 0.00000 -0.00001 0.00006 0.00005 0.00637 D86 3.13828 0.00000 -0.00002 0.00006 0.00004 3.13831 D87 -3.11629 -0.00001 0.00004 -0.00006 -0.00002 -3.11631 D88 0.01566 -0.00000 0.00003 -0.00006 -0.00003 0.01563 D89 3.13891 0.00000 0.00001 -0.00011 -0.00009 3.13881 D90 0.00090 -0.00000 0.00003 -0.00010 -0.00008 0.00082 D91 0.00692 -0.00000 0.00003 -0.00011 -0.00008 0.00684 D92 -3.13109 -0.00000 0.00005 -0.00010 -0.00006 -3.13115 D93 3.14120 -0.00000 -0.00000 0.00008 0.00008 3.14128 D94 0.00312 0.00000 -0.00004 0.00011 0.00007 0.00319 D95 -0.00398 0.00000 -0.00002 0.00008 0.00006 -0.00392 D96 3.14113 0.00000 -0.00006 0.00010 0.00005 3.14118 D97 -0.00012 -0.00000 -0.00001 -0.00001 -0.00002 -0.00013 D98 -3.13322 0.00000 -0.00005 0.00008 0.00003 -3.13319 D99 3.13794 -0.00000 0.00002 -0.00003 -0.00000 3.13794 D100 0.00484 0.00000 -0.00002 0.00006 0.00004 0.00488 D101 -3.12557 -0.00001 0.00005 -0.00006 -0.00002 -3.12559 D102 0.01515 -0.00000 -0.00007 0.00014 0.00008 0.01523 D103 0.00015 0.00000 -0.00009 0.00014 0.00004 0.00019 D104 3.14088 0.00001 -0.00021 0.00034 0.00014 3.14101 D105 -0.01381 0.00002 -0.00017 0.00031 0.00014 -0.01367 D106 3.12559 0.00000 0.00001 -0.00002 -0.00002 3.12557 D107 -3.13914 0.00002 -0.00004 0.00011 0.00008 -3.13906 D108 0.00026 -0.00001 0.00014 -0.00023 -0.00008 0.00018 D109 3.14094 0.00000 0.00003 -0.00001 0.00002 3.14096 D110 -0.00036 0.00000 0.00001 -0.00000 -0.00000 -0.00036 D111 0.00023 -0.00000 0.00012 -0.00021 -0.00007 0.00015 D112 -3.14107 -0.00000 0.00010 -0.00020 -0.00009 -3.14117 D113 -3.14116 -0.00000 0.00003 -0.00005 -0.00002 -3.14118 D114 0.00040 -0.00000 -0.00002 -0.00001 -0.00003 0.00037 D115 0.00014 -0.00000 0.00006 -0.00006 -0.00000 0.00014 D116 -3.14149 -0.00000 0.00000 -0.00002 -0.00001 -3.14150 D117 0.00026 -0.00000 -0.00002 -0.00002 -0.00004 0.00023 D118 -3.14053 -0.00000 -0.00001 -0.00003 -0.00004 -3.14057 D119 -3.14129 -0.00000 0.00002 -0.00006 -0.00003 -3.14132 D120 0.00110 -0.00000 0.00003 -0.00007 -0.00003 0.00107 D121 3.13896 -0.00002 0.00009 -0.00016 -0.00008 3.13889 D122 -0.00048 0.00001 -0.00008 0.00017 0.00008 -0.00039 D123 -0.00341 -0.00001 0.00008 -0.00016 -0.00008 -0.00349 D124 3.14033 0.00001 -0.00009 0.00018 0.00008 3.14042 Item Value Threshold Converged? Maximum Force 0.000654 0.000002 NO RMS Force 0.000103 0.000001 NO Maximum Displacement 0.003394 0.000006 NO RMS Displacement 0.000542 0.000004 NO Predicted change in Energy=-6.086630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975731 7.949582 6.682467 2 9 0 -1.997271 10.820836 2.807326 3 9 0 2.379410 9.371750 -0.039706 4 8 0 1.071428 8.412279 4.469655 5 7 0 1.117977 11.181218 5.101860 6 7 0 2.117757 10.901881 5.962493 7 7 0 2.716045 12.582421 4.573303 8 7 0 -0.493832 7.382646 6.484090 9 7 0 3.780727 4.260778 11.977015 10 6 0 3.049647 11.767252 5.605874 11 6 0 1.491875 12.179824 4.282550 12 6 0 -0.110197 10.421502 5.118905 13 6 0 -0.061186 9.186179 4.180153 14 6 0 -1.361554 8.339356 4.371716 15 6 0 -1.377929 7.119440 3.443628 16 6 0 -1.483673 7.885651 5.799718 17 6 0 -2.191003 7.256939 8.038915 18 6 0 -0.868174 7.027484 7.761292 19 6 0 2.993398 4.732652 11.263896 20 6 0 0.123879 6.444407 8.674092 21 6 0 -0.113639 6.373248 10.054270 22 6 0 0.821177 5.810363 10.906548 23 6 0 2.024209 5.311342 10.387822 24 6 0 2.276983 5.384349 9.011829 25 6 0 1.332466 5.946483 8.168088 26 6 0 0.063328 9.647032 2.733454 27 6 0 1.178535 9.291329 1.974587 28 6 0 1.294284 9.730031 0.664848 29 6 0 0.332704 10.523059 0.059173 30 6 0 -0.784621 10.885074 0.804070 31 6 0 -0.898367 10.446170 2.112703 32 1 0 4.002805 11.814801 6.115388 33 1 0 0.848629 12.578780 3.510533 34 1 0 0.890373 7.971080 5.322930 35 1 0 -2.218594 8.977468 4.138739 36 1 0 -2.740898 7.040903 8.943704 37 1 0 -1.029969 6.776920 10.472373 38 1 0 0.630484 5.762223 11.973199 39 1 0 3.208274 4.998334 8.611348 40 1 0 1.523057 5.996731 7.101890 41 1 0 1.949783 8.672764 2.416345 42 1 0 0.457502 10.847165 -0.967838 43 1 0 -1.569629 11.503168 0.382516 44 1 0 -0.936095 11.079215 4.842999 45 1 0 -0.256125 10.092445 6.149240 46 1 0 -0.496818 6.498611 3.621748 47 1 0 -2.272488 6.517240 3.621529 48 1 0 -1.378304 7.432604 2.396686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921199 0.000000 3 F 8.711355 5.418559 0.000000 4 O 4.635743 4.240448 4.792259 0.000000 5 N 5.449793 3.885812 5.594738 2.840577 0.000000 6 N 5.931109 5.186049 6.199690 3.085692 1.348435 7 N 7.635973 5.332655 5.630416 4.483927 2.190106 8 N 2.553545 5.253577 7.400809 2.751024 4.351740 9 N 9.342871 12.668970 13.133442 8.996427 10.111898 10 C 7.213795 5.847988 6.169296 4.057116 2.080580 11 C 6.604093 4.024584 5.230191 3.795547 1.344723 12 C 4.094679 3.010633 5.823349 2.419657 1.444255 13 C 4.035508 2.881871 4.878335 1.401980 2.494023 14 C 2.845534 3.001532 5.875482 2.436043 3.841532 15 C 3.705696 3.806415 5.596795 2.953559 5.047507 16 C 1.734811 4.222973 7.157568 2.928301 4.256331 17 C 1.713332 6.333121 9.519728 4.971707 5.914018 18 C 2.540852 6.340832 8.769147 4.063813 5.317037 19 C 8.183437 11.553629 12.233954 7.962119 9.114379 20 C 3.979913 7.620456 9.465043 4.737896 6.015518 21 C 4.695259 8.709036 10.821029 6.062174 7.011406 22 C 6.069237 9.932064 11.616025 6.947386 7.913822 23 C 6.759391 10.197585 11.195821 6.748948 7.950980 24 C 6.292643 9.290882 9.891417 5.590444 7.087654 25 C 4.977956 7.973973 8.955246 4.452718 6.070438 26 C 5.264212 2.372623 3.623594 2.356963 3.012534 27 C 6.420463 3.621959 2.346475 2.647559 3.654475 28 C 7.590439 4.076077 1.342483 4.032703 4.671628 29 C 7.838147 3.615218 2.350382 4.945044 5.145729 30 C 6.926300 2.342579 3.607382 4.795430 4.709414 31 C 5.606348 1.352947 4.065842 3.684024 3.679810 32 H 7.997591 6.923305 6.818291 4.783155 3.122642 33 H 6.790903 3.418189 5.023199 4.281272 2.134958 34 H 4.098239 4.773663 5.739074 0.977504 3.225781 35 H 2.846113 2.284655 6.225473 3.354577 4.113007 36 H 2.448272 7.245413 10.599625 6.035860 6.840533 37 H 4.418656 8.720200 11.351688 6.566802 7.270071 38 H 6.766179 10.793882 12.664806 7.969968 8.764614 39 H 7.118453 9.730668 9.729056 5.777089 7.410392 40 H 4.922260 7.355813 7.945218 3.601041 5.571635 41 H 6.556179 4.510689 2.589468 2.248432 3.767789 42 H 8.871879 4.503162 2.594612 5.989316 6.114659 43 H 7.368479 2.555026 4.507342 5.764849 5.440504 44 H 4.163935 2.310156 6.144007 3.358881 2.072830 45 H 3.503206 3.838038 6.765242 2.721463 2.042202 46 H 4.197419 4.647179 5.471185 2.615428 5.169634 47 H 3.451883 4.388577 6.572140 3.936020 5.953093 48 H 4.602929 3.468697 4.880237 3.355316 5.253713 6 7 8 9 10 6 N 0.000000 7 N 2.260976 0.000000 8 N 4.413330 6.402506 0.000000 9 N 9.112858 11.189202 7.628246 0.000000 10 C 1.320782 1.357200 5.705461 9.872845 0.000000 11 C 2.201607 1.321066 5.639391 11.276298 2.085199 12 C 2.430264 3.599291 3.353439 10.006372 3.468832 13 C 3.296689 4.404774 2.957709 9.990542 4.286245 14 C 4.604640 5.888213 2.475957 10.045816 5.721216 15 C 5.733355 6.919606 3.177313 10.373156 6.773544 16 C 4.700472 6.418830 1.304287 8.888903 5.971214 17 C 6.013529 8.028097 2.305140 7.755460 7.329872 18 C 5.211757 7.339429 1.377503 6.858517 6.516176 19 C 8.181138 10.317938 6.483039 1.162363 9.027845 20 C 5.585463 7.823747 2.461294 5.389812 6.804907 21 C 6.498483 8.752254 3.729559 4.829655 7.673975 22 C 7.214454 9.463682 4.874367 3.507997 8.279357 23 C 7.130667 9.335730 5.086251 2.591250 8.099217 24 C 6.306105 8.467911 4.249714 3.509413 7.275918 25 C 5.480630 7.672838 2.869456 4.831511 6.587489 26 C 4.027657 4.363309 4.416463 11.325820 4.654485 27 C 4.402206 4.466380 5.174505 11.494625 4.776767 28 C 5.487840 5.043169 6.524658 12.808600 5.625417 29 C 6.178925 5.504422 7.198953 13.897481 6.300452 30 C 5.918903 5.416897 6.679386 13.768021 6.207831 31 C 4.911778 4.866426 5.353304 12.548213 5.434549 32 H 2.100049 2.150120 6.324531 9.564060 1.081839 33 H 3.230291 2.148659 6.135475 12.225696 3.145395 34 H 3.241159 5.015923 1.900151 8.148455 4.376465 35 H 5.082656 6.126598 3.319478 10.939725 6.139198 36 H 6.884859 8.921158 3.348998 7.711138 8.185957 37 H 6.874773 9.084905 4.069490 5.633623 8.076478 38 H 8.047152 10.277311 5.832681 3.489754 9.080504 39 H 6.561824 8.606188 4.890375 3.492764 7.407854 40 H 5.070739 7.154599 2.523941 5.646011 6.153654 41 H 4.191939 4.530457 4.917542 10.687581 4.578062 42 H 7.126636 6.230279 8.272797 14.899447 7.125972 43 H 6.715244 6.090524 7.440783 14.680290 6.977888 44 H 3.257410 3.958597 4.068587 10.937717 4.116007 45 H 2.515030 4.185374 2.740737 9.179731 3.745444 46 H 5.630620 6.945552 2.995752 9.649651 6.653777 47 H 6.631699 7.910610 3.479483 10.561589 7.734686 48 H 6.080568 6.929789 4.182303 11.333965 6.978167 11 12 13 14 15 11 C 0.000000 12 C 2.521472 0.000000 13 C 3.374076 1.552314 0.000000 14 C 4.785311 2.541558 1.563574 0.000000 15 C 5.877674 3.913733 2.558846 1.532909 0.000000 16 C 5.440184 2.963188 2.517506 1.503314 2.479803 17 C 7.204766 4.782329 4.811251 3.912539 4.668689 18 C 6.649667 4.367619 4.258609 3.667923 4.348623 19 C 10.317661 8.930635 8.907514 8.914936 9.271562 20 C 7.352010 5.339610 5.267547 4.930293 5.483507 21 C 8.343066 6.383275 6.513109 6.141197 6.771692 22 C 9.213968 7.458342 7.577539 7.339220 7.889545 23 C 9.205094 7.644011 7.609099 7.538288 7.941384 24 C 8.316306 6.798999 6.577693 6.595579 6.882862 25 C 7.346928 5.603980 5.323676 5.234122 5.571588 26 C 3.294766 2.514019 1.523426 2.534602 2.995044 27 C 3.710563 3.581181 2.532288 3.620018 3.662061 28 C 4.373591 4.721157 3.806631 4.767423 4.655913 29 C 4.682464 5.080095 4.350273 5.122215 5.095628 30 C 4.354152 4.391759 3.848056 4.420591 4.636732 31 C 3.664294 3.107905 2.561796 3.123515 3.615035 32 H 3.130064 4.455451 5.212562 6.625364 7.624763 33 H 1.081176 2.856581 3.575737 4.857907 5.896306 34 H 4.376953 2.654682 1.920383 2.472167 3.066310 35 H 4.903402 2.737024 2.167876 1.093610 2.154569 36 H 8.127190 5.742658 5.871498 4.948904 5.666982 37 H 8.594474 6.541298 6.806990 6.306281 7.045684 38 H 10.053540 8.320988 8.540108 8.269968 8.867319 39 H 8.559107 7.253976 6.918303 7.072499 7.227564 40 H 6.795608 5.116478 4.606404 4.611152 4.801987 41 H 3.998984 3.821705 2.723712 3.859998 3.813370 42 H 5.514752 6.127961 5.434126 6.173241 6.060179 43 H 5.004092 5.072802 4.697434 5.095755 5.350162 44 H 2.724056 1.091246 2.188245 2.812463 4.222946 45 H 3.301088 1.091405 2.176379 2.730364 4.173433 46 H 6.055390 4.216637 2.779319 2.167617 1.092480 47 H 6.831707 4.707536 3.510719 2.170872 1.092945 48 H 5.859224 4.236990 2.826761 2.173297 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.430966 0.000000 18 C 2.227793 1.370985 0.000000 19 C 7.735814 6.606856 5.696160 0.000000 20 C 3.594918 2.534233 1.468793 4.227450 0.000000 21 C 4.718640 3.026219 2.501019 3.715970 1.402273 22 C 5.974853 4.403309 3.771993 2.451062 2.423241 23 C 6.323211 5.202953 4.267280 1.428887 2.798564 24 C 5.542265 4.941260 3.762413 2.451483 2.423561 25 C 4.159350 3.761491 2.485330 3.717003 1.401660 26 C 3.859748 6.240390 5.745336 10.271557 6.749197 27 C 4.867742 7.229703 6.542168 10.505548 7.355313 28 C 6.122555 8.522926 7.895537 11.840634 8.735741 29 C 6.573356 8.984037 8.543055 12.890071 9.533931 30 C 5.868706 8.214880 7.955559 12.709591 9.081968 31 C 4.526911 6.852890 6.602642 11.468848 7.753124 32 H 6.755687 7.926999 7.025229 8.813789 7.101702 33 H 5.718869 7.620209 7.199531 11.237277 8.050971 34 H 2.422957 4.169106 3.150947 7.085564 3.761453 35 H 2.119204 4.262904 4.330007 9.795468 5.698509 36 H 3.489822 1.080601 2.214808 6.602535 2.938612 37 H 4.823778 2.738638 2.727439 4.581815 2.162347 38 H 6.862250 5.066908 4.646184 2.673292 3.406777 39 H 6.185163 5.880575 4.632221 2.674466 3.407133 40 H 3.782076 4.032416 2.686121 4.591524 2.151728 41 H 4.884198 7.124883 6.262291 9.741293 6.889042 42 H 7.637967 10.051164 9.620035 13.908033 10.604829 43 H 6.514591 8.777073 8.658529 13.603880 9.859476 44 H 3.378462 5.137943 4.993753 9.846202 6.105920 45 H 2.549310 3.918509 3.516717 8.089901 4.452804 46 H 2.764293 4.791314 4.189682 8.585025 5.090617 47 H 2.690592 4.479631 4.401145 9.450930 5.592519 48 H 3.434673 5.703164 5.404012 10.248363 6.529848 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410248 1.401921 0.000000 24 C 2.789208 2.427101 1.400922 0.000000 25 C 2.414753 2.789105 2.410214 1.385642 0.000000 26 C 8.021429 9.060565 9.012913 7.904981 6.696269 27 C 8.687128 9.592953 9.345479 8.123660 7.040678 28 C 10.070327 10.976341 10.704851 9.461646 8.403292 29 C 10.831534 11.836961 11.692056 10.504123 9.364779 30 C 10.313728 11.418903 11.436971 10.344018 9.115948 31 C 8.959519 10.088571 10.167866 9.127038 7.867115 32 H 7.878477 8.314520 8.028917 7.260753 6.766199 33 H 9.069458 10.025630 10.074459 9.168657 8.118761 34 H 5.093789 5.987510 5.832059 4.714004 3.519853 35 H 6.797522 8.066846 8.396005 7.541069 6.167054 36 H 2.929438 4.249160 5.270967 5.284689 4.288546 37 H 1.085090 2.132952 3.388667 3.874065 3.403007 38 H 2.146942 1.084631 2.158514 3.409320 3.873706 39 H 3.873954 3.409628 2.157741 1.084756 2.148050 40 H 3.396629 3.873344 3.393856 2.142728 1.084264 41 H 8.239138 9.030539 8.651540 7.377069 6.395017 42 H 11.909198 12.903592 12.729922 11.521572 10.404201 43 H 11.044402 12.201608 12.302866 11.256172 9.995701 44 H 7.069646 8.222860 8.530932 7.754644 6.522846 45 H 5.394626 6.490669 6.784131 6.064422 4.877332 46 H 6.445144 7.434992 7.317441 6.163483 4.931565 47 H 6.786864 7.946190 8.105462 7.143981 5.830322 48 H 7.833275 8.937960 8.940643 7.830491 6.547206 26 27 28 29 30 26 C 0.000000 27 C 1.395023 0.000000 28 C 2.408583 1.386100 0.000000 29 C 2.826971 2.429280 1.385775 0.000000 30 C 2.444236 2.786416 2.382300 1.390807 0.000000 31 C 1.395999 2.380390 2.723391 2.395503 1.384953 32 H 5.626383 5.611653 6.433564 7.198332 7.210682 33 H 3.133002 3.643529 4.051161 4.050192 3.586236 34 H 3.193463 3.610747 4.995476 5.876286 5.631790 35 H 2.762302 4.040118 4.997458 5.053794 4.100641 36 H 7.295396 8.306321 9.594455 10.025334 9.211857 37 H 8.326087 9.133023 10.502884 11.150120 10.507769 38 H 10.039238 10.617306 12.002622 12.833482 12.369138 39 H 8.127160 8.160653 9.444532 10.579754 10.561748 40 H 5.876967 6.104286 7.444822 8.456030 8.299627 41 H 2.146734 1.082865 2.148309 3.405113 3.869200 42 H 3.910915 3.405639 2.147989 1.084145 2.164247 43 H 3.411554 3.870314 3.380196 2.164264 1.084429 44 H 2.738645 3.986977 4.924616 4.980377 4.046429 45 H 3.459486 4.486398 5.710838 6.133602 5.429403 46 H 3.318944 3.649551 4.732165 5.438404 5.221418 47 H 4.005035 4.724145 5.637894 5.960200 5.406458 48 H 2.663720 3.189115 3.926851 4.235850 3.848173 31 32 33 34 35 31 C 0.000000 32 H 6.474267 0.000000 33 H 3.090947 4.161460 0.000000 34 H 4.430714 5.008934 4.951507 0.000000 35 H 2.829295 7.117823 4.771997 3.475745 0.000000 36 H 7.851964 8.733098 8.548223 5.211656 5.206801 37 H 9.130433 8.348196 9.255157 5.624100 6.809564 38 H 11.022982 9.073048 10.868751 7.012322 8.934977 39 H 9.422092 7.302419 9.436599 5.002357 8.080139 40 H 7.110049 6.400959 7.528351 2.731857 5.627167 41 H 3.368847 5.269745 4.203183 3.172215 4.520493 42 H 3.389529 7.979824 4.817394 6.930585 6.060890 43 H 2.135739 8.000934 4.097488 6.552477 4.572694 44 H 2.802979 5.152940 2.685033 3.636870 2.560884 45 H 4.102589 4.594142 3.790134 2.549007 3.022677 46 H 4.245196 7.397752 6.228247 2.643196 3.062112 47 H 4.427330 8.582702 6.818794 3.874545 2.514583 48 H 3.064730 7.873292 5.716906 3.741625 2.475367 36 37 38 39 40 36 H 0.000000 37 H 2.309501 0.000000 38 H 4.709467 2.457477 0.000000 39 H 6.298825 4.958779 4.304714 0.000000 40 H 4.760660 4.299627 4.957956 2.472897 0.000000 41 H 8.201943 8.796178 10.076967 7.311861 5.412724 42 H 11.088555 12.233475 13.905287 11.555795 9.475370 43 H 9.725103 11.154993 13.120323 11.526271 9.221472 44 H 6.031671 7.085789 9.031296 8.267609 6.081255 45 H 4.826493 5.502819 7.311319 6.634305 4.565951 46 H 5.801137 6.876974 8.459303 6.393328 4.055017 47 H 5.368350 6.967450 8.873989 7.565985 5.175906 48 H 6.698771 8.109746 9.926480 8.098419 5.711267 41 42 43 44 45 41 H 0.000000 42 H 4.290410 0.000000 43 H 4.953171 2.522510 0.000000 44 H 4.473024 5.980116 4.525153 0.000000 45 H 4.562459 7.192473 6.080340 1.772664 0.000000 46 H 3.487950 6.394134 6.057157 4.760919 4.400204 47 H 4.891454 6.874837 5.987044 4.908110 4.820491 48 H 3.551696 5.133170 4.545655 4.413362 4.734522 46 47 48 46 H 0.000000 47 H 1.775767 0.000000 48 H 1.774863 1.771354 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303985 0.0727570 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4170095699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000555 0.000140 -0.000153 Rot= 1.000000 -0.000004 -0.000003 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2217 1098. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949157 A.U. after 7 cycles NFock= 7 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 -0.000027424 -0.000011628 -0.000000230 2 9 -0.000036949 0.000060305 -0.000025825 3 9 0.000049924 -0.000018257 -0.000030585 4 8 0.000026088 0.000032416 0.000066036 5 7 -0.000010157 0.000033975 0.000012642 6 7 0.000023661 0.000031032 0.000003892 7 7 0.000060423 0.000044428 0.000037988 8 7 -0.000206096 -0.000185646 0.000115954 9 7 0.000029205 0.000017257 0.000007439 10 6 0.000025539 -0.000008672 -0.000022414 11 6 -0.000031653 0.000001534 -0.000027047 12 6 -0.000023484 0.000016581 0.000030789 13 6 0.000008462 0.000042617 -0.000080601 14 6 -0.000032382 -0.000066220 0.000099577 15 6 -0.000033197 -0.000008793 -0.000002590 16 6 0.000008746 -0.000047703 0.000012325 17 6 -0.000027636 0.000017476 0.000023352 18 6 -0.000012724 -0.000003209 -0.000040937 19 6 -0.000038214 -0.000053493 -0.000003118 20 6 -0.000005386 -0.000000605 0.000001109 21 6 -0.000000059 -0.000006300 -0.000005912 22 6 0.000013515 -0.000006047 0.000009105 23 6 0.000010044 0.000024644 -0.000005419 24 6 0.000006030 -0.000003116 0.000009238 25 6 -0.000005956 -0.000006441 -0.000010582 26 6 -0.000011704 0.000041720 -0.000033220 27 6 -0.000001618 -0.000002605 0.000004971 28 6 -0.000047944 0.000020147 0.000030505 29 6 -0.000000832 0.000002905 -0.000005397 30 6 -0.000003304 0.000003905 0.000008921 31 6 0.000039263 -0.000090832 -0.000011189 32 1 0.000000881 0.000001133 -0.000001340 33 1 0.000018077 0.000026728 0.000009249 34 1 0.000255137 0.000079592 -0.000136138 35 1 0.000005447 -0.000043250 0.000004316 36 1 -0.000002994 0.000009422 -0.000000977 37 1 0.000002769 -0.000009618 0.000004912 38 1 0.000000264 -0.000001503 -0.000001831 39 1 -0.000003175 0.000000299 -0.000000031 40 1 -0.000010625 -0.000000604 0.000016630 41 1 0.000000741 0.000005724 -0.000012435 42 1 0.000002350 0.000001242 0.000000583 43 1 0.000000594 0.000000697 0.000005766 44 1 0.000010367 0.000039019 -0.000020305 45 1 0.000012085 0.000046207 -0.000033722 46 1 -0.000028309 -0.000020149 -0.000022861 47 1 -0.000007698 0.000003081 0.000008129 48 1 -0.000000093 -0.000009395 0.000011279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255137 RMS 0.000043904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667373 RMS 0.000100323 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= -5.16D-07 DEPred=-6.09D-07 R= 8.47D-01 Trust test= 8.47D-01 RLast= 3.77D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00329 0.00441 0.00725 0.00858 Eigenvalues --- 0.00895 0.01172 0.01277 0.01540 0.01586 Eigenvalues --- 0.01801 0.01811 0.02033 0.02071 0.02079 Eigenvalues --- 0.02137 0.02147 0.02151 0.02181 0.02183 Eigenvalues --- 0.02184 0.02209 0.02213 0.02215 0.02220 Eigenvalues --- 0.02237 0.02245 0.02252 0.02264 0.02268 Eigenvalues --- 0.02273 0.02368 0.02475 0.02506 0.02919 Eigenvalues --- 0.02967 0.04154 0.04526 0.05008 0.05386 Eigenvalues --- 0.05550 0.05614 0.05772 0.05839 0.05953 Eigenvalues --- 0.06972 0.07360 0.08465 0.09596 0.12726 Eigenvalues --- 0.15110 0.15689 0.15895 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16018 0.16083 0.16262 0.17190 Eigenvalues --- 0.18692 0.19412 0.20731 0.21890 0.22035 Eigenvalues --- 0.22350 0.22873 0.23137 0.23341 0.23614 Eigenvalues --- 0.23903 0.24076 0.24598 0.24946 0.24986 Eigenvalues --- 0.25006 0.25011 0.25131 0.25410 0.25797 Eigenvalues --- 0.26956 0.27573 0.29111 0.29500 0.30377 Eigenvalues --- 0.30571 0.31999 0.33444 0.34350 0.34452 Eigenvalues --- 0.34517 0.34583 0.34624 0.34774 0.35325 Eigenvalues --- 0.35418 0.35440 0.35454 0.35480 0.35493 Eigenvalues --- 0.35642 0.35811 0.35866 0.35906 0.36011 Eigenvalues --- 0.38789 0.38995 0.40954 0.41725 0.42443 Eigenvalues --- 0.42961 0.43151 0.45513 0.45925 0.46377 Eigenvalues --- 0.46745 0.46878 0.47019 0.47522 0.47725 Eigenvalues --- 0.47770 0.48111 0.49159 0.50784 0.52338 Eigenvalues --- 0.52998 0.53943 0.54427 0.56692 0.59515 Eigenvalues --- 0.63447 0.63817 1.26232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.85671189D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59569 0.82152 0.67056 -0.91624 -0.80830 RFO-DIIS coefs: -0.30424 0.24370 0.00517 -0.12651 -0.18134 Iteration 1 RMS(Cart)= 0.01905955 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00008888 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27832 0.00006 -0.00094 0.00058 -0.00036 3.27796 R2 3.23773 -0.00004 0.00025 -0.00037 -0.00012 3.23761 R3 2.55670 0.00003 0.00035 -0.00022 0.00013 2.55683 R4 2.53692 0.00006 -0.00067 0.00079 0.00012 2.53704 R5 2.64936 0.00015 -0.00108 0.00154 0.00046 2.64982 R6 1.84722 -0.00020 0.00073 -0.00085 -0.00012 1.84710 R7 2.54817 0.00004 -0.00033 0.00038 0.00006 2.54823 R8 2.54116 0.00007 0.00034 -0.00032 0.00002 2.54118 R9 2.72925 0.00014 -0.00079 0.00089 0.00010 2.72935 R10 2.49592 0.00001 0.00013 -0.00002 0.00011 2.49603 R11 2.56474 -0.00002 -0.00012 -0.00004 -0.00016 2.56458 R12 2.49645 0.00007 -0.00048 0.00072 0.00024 2.49669 R13 2.46475 0.00000 0.00049 -0.00042 0.00007 2.46481 R14 2.60310 0.00002 -0.00008 -0.00017 -0.00025 2.60286 R15 2.19655 0.00002 -0.00012 0.00007 -0.00005 2.19650 R16 2.04438 -0.00000 -0.00001 0.00006 0.00005 2.04443 R17 2.04313 -0.00001 0.00005 0.00001 0.00006 2.04318 R18 2.93345 0.00017 0.00003 0.00013 0.00015 2.93360 R19 2.06216 0.00002 0.00008 0.00005 0.00013 2.06229 R20 2.06246 -0.00005 0.00007 0.00009 0.00016 2.06262 R21 2.95473 0.00055 0.00031 0.00065 0.00095 2.95568 R22 2.87886 0.00007 0.00004 0.00062 0.00066 2.87952 R23 2.89678 0.00003 -0.00005 0.00025 0.00020 2.89698 R24 2.84085 0.00023 0.00058 -0.00074 -0.00016 2.84069 R25 2.06662 -0.00003 0.00003 0.00001 0.00004 2.06667 R26 2.06449 -0.00001 0.00001 -0.00001 0.00000 2.06449 R27 2.06537 0.00001 -0.00006 0.00014 0.00008 2.06545 R28 2.06505 -0.00001 0.00012 -0.00027 -0.00014 2.06490 R29 2.59079 -0.00001 -0.00012 0.00028 0.00016 2.59095 R30 2.04204 -0.00000 -0.00000 -0.00002 -0.00003 2.04201 R31 2.77562 0.00003 -0.00006 0.00005 -0.00001 2.77560 R32 2.70020 0.00001 0.00005 0.00014 0.00020 2.70040 R33 2.64991 0.00002 -0.00000 -0.00012 -0.00012 2.64979 R34 2.64875 -0.00001 0.00000 -0.00032 -0.00032 2.64844 R35 2.61650 0.00002 -0.00025 0.00036 0.00011 2.61661 R36 2.05052 -0.00000 0.00005 -0.00004 0.00001 2.05054 R37 2.64925 -0.00000 0.00012 -0.00032 -0.00019 2.64905 R38 2.04966 -0.00000 0.00008 -0.00009 -0.00002 2.04964 R39 2.64736 -0.00001 -0.00006 -0.00008 -0.00015 2.64721 R40 2.61848 0.00001 -0.00013 0.00025 0.00013 2.61861 R41 2.04989 -0.00000 0.00010 -0.00014 -0.00004 2.04985 R42 2.04896 -0.00002 0.00003 -0.00005 -0.00002 2.04894 R43 2.63621 0.00002 -0.00021 0.00022 0.00001 2.63622 R44 2.63806 0.00001 0.00009 0.00003 0.00012 2.63818 R45 2.61935 -0.00000 0.00023 -0.00023 -0.00000 2.61935 R46 2.04632 -0.00001 0.00004 -0.00012 -0.00009 2.04623 R47 2.61873 -0.00002 0.00004 -0.00021 -0.00018 2.61856 R48 2.62824 -0.00001 0.00009 -0.00003 0.00006 2.62830 R49 2.04874 0.00000 -0.00000 -0.00003 -0.00003 2.04871 R50 2.61718 -0.00000 -0.00019 0.00012 -0.00008 2.61711 R51 2.04927 -0.00000 0.00004 -0.00003 0.00001 2.04928 A1 1.56483 0.00007 0.00055 -0.00061 -0.00006 1.56477 A2 1.85435 0.00037 -0.00202 0.00563 0.00361 1.85796 A3 1.91405 -0.00006 -0.00013 -0.00027 -0.00041 1.91364 A4 2.11064 0.00000 0.00118 -0.00009 0.00108 2.11173 A5 2.25786 0.00006 -0.00089 0.00030 -0.00059 2.25727 A6 1.78756 0.00005 0.00022 0.00040 0.00063 1.78819 A7 1.78460 -0.00000 0.00032 0.00005 0.00037 1.78497 A8 1.96027 0.00006 0.00048 -0.00064 -0.00016 1.96010 A9 2.01034 0.00000 -0.00033 -0.00026 -0.00059 2.00974 A10 2.12148 0.00000 0.00006 0.00025 0.00031 2.12179 A11 2.15135 -0.00000 0.00027 0.00001 0.00028 2.15162 A12 1.92823 0.00001 -0.00008 0.00008 0.00000 1.92823 A13 2.14558 0.00002 -0.00016 0.00030 0.00014 2.14573 A14 2.20932 -0.00003 0.00027 -0.00040 -0.00013 2.20919 A15 1.96560 0.00011 0.00004 0.00047 0.00051 1.96611 A16 1.90030 -0.00007 -0.00011 -0.00111 -0.00122 1.89908 A17 1.85818 -0.00004 0.00080 -0.00018 0.00062 1.85879 A18 1.92904 -0.00001 -0.00081 0.00043 -0.00038 1.92866 A19 1.91261 -0.00001 0.00016 0.00017 0.00033 1.91294 A20 1.89569 0.00001 -0.00002 0.00019 0.00017 1.89586 A21 1.91762 -0.00009 0.00075 -0.00097 -0.00023 1.91739 A22 1.92582 0.00027 0.00052 0.00134 0.00186 1.92768 A23 1.87240 -0.00011 -0.00027 0.00017 -0.00009 1.87231 A24 1.90779 0.00005 0.00045 -0.00057 -0.00012 1.90767 A25 1.91360 0.00004 -0.00069 -0.00003 -0.00072 1.91288 A26 1.92640 -0.00018 -0.00078 0.00006 -0.00071 1.92569 A27 1.94520 -0.00009 -0.00094 0.00221 0.00126 1.94646 A28 1.92559 0.00067 0.00057 0.00231 0.00289 1.92847 A29 1.88561 -0.00023 -0.00025 -0.00155 -0.00179 1.88382 A30 1.91141 -0.00035 0.00030 -0.00147 -0.00118 1.91023 A31 1.90392 0.00012 0.00003 -0.00046 -0.00043 1.90350 A32 1.89104 -0.00013 0.00031 -0.00116 -0.00085 1.89019 A33 1.92294 0.00006 -0.00091 0.00127 0.00035 1.92330 A34 1.92696 -0.00003 0.00061 -0.00074 -0.00013 1.92683 A35 1.93049 0.00000 0.00003 0.00012 0.00015 1.93064 A36 1.89703 -0.00002 0.00025 -0.00051 -0.00027 1.89676 A37 1.89582 -0.00002 -0.00026 0.00014 -0.00012 1.89570 A38 1.88974 0.00000 0.00030 -0.00030 0.00000 1.88974 A39 1.98224 -0.00011 -0.00056 0.00078 0.00021 1.98246 A40 2.14373 -0.00033 0.00194 -0.00198 -0.00005 2.14368 A41 2.15696 0.00044 -0.00137 0.00112 -0.00025 2.15671 A42 1.92758 -0.00004 -0.00031 0.00030 -0.00001 1.92758 A43 2.10673 0.00001 0.00002 -0.00033 -0.00030 2.10642 A44 2.24862 0.00002 0.00028 -0.00000 0.00027 2.24889 A45 1.98976 0.00001 -0.00017 0.00020 0.00003 1.98979 A46 2.08865 -0.00000 0.00011 -0.00029 -0.00018 2.08847 A47 2.20469 -0.00001 0.00006 0.00008 0.00014 2.20483 A48 2.11462 0.00005 -0.00030 0.00054 0.00024 2.11486 A49 2.09330 -0.00003 0.00024 -0.00032 -0.00008 2.09323 A50 2.07526 -0.00002 0.00006 -0.00022 -0.00016 2.07510 A51 2.10844 0.00001 -0.00002 0.00012 0.00010 2.10854 A52 2.09833 0.00001 -0.00005 -0.00004 -0.00009 2.09824 A53 2.07626 -0.00001 0.00007 -0.00007 -0.00001 2.07625 A54 2.09015 0.00000 0.00009 0.00003 0.00012 2.09027 A55 2.09981 -0.00000 0.00014 -0.00002 0.00011 2.09992 A56 2.09318 -0.00000 -0.00023 -0.00001 -0.00023 2.09295 A57 2.09365 0.00001 0.00009 0.00004 0.00013 2.09378 A58 2.09546 -0.00000 0.00009 0.00008 0.00017 2.09564 A59 2.09406 -0.00001 -0.00018 -0.00012 -0.00030 2.09376 A60 2.09005 0.00000 0.00019 0.00002 0.00021 2.09026 A61 2.09322 -0.00000 -0.00022 -0.00000 -0.00022 2.09300 A62 2.09991 -0.00000 0.00002 -0.00002 0.00001 2.09992 A63 2.10836 0.00002 -0.00014 0.00017 0.00003 2.10839 A64 2.08299 -0.00001 0.00027 -0.00043 -0.00015 2.08284 A65 2.09180 -0.00000 -0.00014 0.00026 0.00012 2.09193 A66 2.09993 -0.00007 -0.00023 0.00008 -0.00015 2.09978 A67 2.14021 0.00010 0.00002 0.00030 0.00031 2.14052 A68 2.04293 -0.00003 0.00021 -0.00038 -0.00017 2.04276 A69 2.09447 0.00002 -0.00004 0.00014 0.00010 2.09457 A70 2.08645 -0.00000 -0.00061 0.00059 -0.00002 2.08643 A71 2.10226 -0.00002 0.00065 -0.00073 -0.00008 2.10218 A72 2.07023 -0.00000 0.00030 -0.00031 -0.00001 2.07022 A73 2.07627 0.00000 -0.00004 -0.00003 -0.00007 2.07620 A74 2.13668 -0.00000 -0.00026 0.00034 0.00008 2.13676 A75 2.06272 -0.00001 0.00028 -0.00042 -0.00014 2.06258 A76 2.10045 0.00000 -0.00035 0.00044 0.00008 2.10054 A77 2.12002 0.00001 0.00008 -0.00002 0.00005 2.12007 A78 2.08239 0.00002 -0.00014 0.00026 0.00012 2.08251 A79 2.11965 -0.00000 0.00015 -0.00020 -0.00005 2.11960 A80 2.08115 -0.00001 -0.00001 -0.00006 -0.00007 2.08108 A81 2.08262 0.00008 -0.00013 0.00042 0.00029 2.08291 A82 2.05338 -0.00008 0.00019 -0.00048 -0.00030 2.05309 A83 2.14718 0.00000 -0.00005 0.00006 0.00001 2.14719 A84 3.14090 0.00002 -0.00677 0.00893 0.00216 3.14306 A85 3.14310 -0.00005 -0.00100 -0.00219 -0.00319 3.13991 D1 0.00070 0.00003 0.00084 0.00010 0.00094 0.00164 D2 3.11859 -0.00006 0.00079 -0.00351 -0.00272 3.11587 D3 0.00712 -0.00003 -0.00020 -0.00141 -0.00161 0.00551 D4 -3.11221 -0.00000 0.00014 -0.00004 0.00010 -3.11211 D5 1.26752 0.00002 0.00109 0.00124 0.00233 1.26985 D6 -0.83725 -0.00016 -0.00028 0.00171 0.00143 -0.83582 D7 -2.93650 -0.00004 0.00052 0.00076 0.00128 -2.93522 D8 0.00291 -0.00001 -0.00065 0.00003 -0.00062 0.00229 D9 3.10973 0.00000 0.00343 -0.00175 0.00169 3.11142 D10 -0.00381 -0.00000 0.00068 0.00005 0.00073 -0.00308 D11 -3.13554 0.00002 -0.00169 0.00154 -0.00016 -3.13569 D12 -3.10683 -0.00001 -0.00391 0.00204 -0.00187 -3.10870 D13 0.04463 0.00001 -0.00628 0.00352 -0.00276 0.04187 D14 -1.57081 0.00001 0.00261 0.00065 0.00325 -1.56756 D15 2.56644 -0.00001 0.00369 0.00058 0.00427 2.57071 D16 0.52568 0.00003 0.00335 0.00101 0.00436 0.53003 D17 1.52843 0.00002 0.00761 -0.00153 0.00608 1.53451 D18 -0.61750 0.00000 0.00869 -0.00160 0.00709 -0.61041 D19 -2.65827 0.00004 0.00835 -0.00117 0.00718 -2.65108 D20 -0.00117 0.00002 0.00043 -0.00010 0.00033 -0.00084 D21 3.13310 0.00000 0.00018 0.00015 0.00033 3.13344 D22 -0.00101 -0.00002 -0.00005 0.00013 0.00009 -0.00092 D23 -3.13514 -0.00000 0.00021 -0.00013 0.00008 -3.13506 D24 0.00284 0.00001 -0.00038 -0.00011 -0.00048 0.00236 D25 3.13412 -0.00001 0.00210 -0.00165 0.00045 3.13456 D26 -0.00838 -0.00002 -0.00123 0.00124 0.00001 -0.00837 D27 -3.12607 0.00009 -0.00123 0.00493 0.00370 -3.12237 D28 0.01420 -0.00001 0.00109 -0.00239 -0.00131 0.01290 D29 -3.14043 -0.00003 0.00137 -0.00301 -0.00164 3.14111 D30 0.92143 -0.00015 0.00144 0.00270 0.00413 0.92556 D31 3.03706 0.00017 0.00283 0.00338 0.00621 3.04328 D32 -1.13229 0.00001 0.00173 0.00308 0.00481 -1.12748 D33 3.05119 -0.00016 0.00073 0.00191 0.00264 3.05384 D34 -1.11636 0.00015 0.00213 0.00259 0.00472 -1.11164 D35 0.99748 -0.00000 0.00103 0.00229 0.00332 1.00079 D36 -1.14337 -0.00016 0.00030 0.00251 0.00282 -1.14056 D37 0.97226 0.00016 0.00170 0.00320 0.00490 0.97716 D38 3.08609 0.00000 0.00060 0.00290 0.00349 3.08959 D39 -1.05191 0.00004 -0.00104 0.00057 -0.00048 -1.05239 D40 1.07552 -0.00000 -0.00091 0.00181 0.00090 1.07642 D41 3.13981 0.00009 -0.00035 0.00079 0.00044 3.14025 D42 3.12062 -0.00005 -0.00258 0.00129 -0.00129 3.11933 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-1.10314 0.00001 -0.00191 0.00101 -0.00090 -1.10404 D62 0.98818 0.00000 -0.00112 0.00023 -0.00089 0.98729 D63 2.37827 -0.00006 -0.00365 -0.00556 -0.00921 2.36906 D64 -0.78939 -0.00017 -0.00369 -0.00955 -0.01323 -0.80262 D65 -1.75763 0.00004 -0.00425 -0.00224 -0.00650 -1.76413 D66 1.35789 -0.00007 -0.00430 -0.00623 -0.01052 1.34737 D67 0.31732 -0.00009 -0.00386 -0.00432 -0.00818 0.30913 D68 -2.85035 -0.00020 -0.00390 -0.00831 -0.01221 -2.86256 D69 -0.01340 0.00003 -0.00043 0.00241 0.00198 -0.01141 D70 -3.14092 0.00005 -0.00074 0.00309 0.00235 -3.13857 D71 3.10363 -0.00000 -0.00081 0.00089 0.00008 3.10371 D72 -0.02390 0.00002 -0.00112 0.00157 0.00045 -0.02345 D73 2.86642 0.00002 0.00048 0.00113 0.00161 2.86803 D74 -0.27583 0.00000 0.00073 0.00028 0.00101 -0.27481 D75 -0.28996 -0.00000 0.00081 0.00042 0.00123 -0.28873 D76 2.85098 -0.00002 0.00105 -0.00042 0.00063 2.85161 D77 3.13063 -0.00001 0.00036 -0.00085 -0.00048 3.13015 D78 -0.03011 -0.00001 0.00005 -0.00035 -0.00030 -0.03041 D79 -0.01031 0.00000 0.00011 -0.00001 0.00011 -0.01021 D80 3.11213 0.00001 -0.00020 0.00049 0.00029 3.11242 D81 -3.13379 0.00001 -0.00040 0.00088 0.00048 -3.13331 D82 -0.00069 0.00001 -0.00047 0.00094 0.00047 -0.00022 D83 0.00716 -0.00000 -0.00015 0.00005 -0.00010 0.00706 D84 3.14026 -0.00001 -0.00023 0.00012 -0.00011 3.14015 D85 0.00637 -0.00000 -0.00005 -0.00004 -0.00009 0.00628 D86 3.13831 0.00000 -0.00004 0.00013 0.00008 3.13840 D87 -3.11631 -0.00001 0.00025 -0.00053 -0.00027 -3.11658 D88 0.01563 -0.00000 0.00027 -0.00036 -0.00010 0.01553 D89 3.13881 0.00001 0.00016 0.00008 0.00024 3.13905 D90 0.00082 0.00000 0.00003 0.00005 0.00007 0.00090 D91 0.00684 0.00000 0.00015 -0.00009 0.00006 0.00689 D92 -3.13115 -0.00000 0.00001 -0.00012 -0.00010 -3.13126 D93 3.14128 -0.00001 -0.00020 -0.00003 -0.00023 3.14105 D94 0.00319 -0.00000 -0.00022 0.00006 -0.00016 0.00303 D95 -0.00392 -0.00000 -0.00006 -0.00001 -0.00007 -0.00399 D96 3.14118 0.00000 -0.00009 0.00009 0.00000 3.14118 D97 -0.00013 0.00000 0.00013 -0.00005 0.00008 -0.00005 D98 -3.13319 0.00001 0.00020 -0.00011 0.00009 -3.13310 D99 3.13794 -0.00000 0.00015 -0.00014 0.00001 3.13795 D100 0.00488 0.00000 0.00022 -0.00020 0.00002 0.00491 D101 -3.12559 -0.00001 0.00002 -0.00019 -0.00017 -3.12576 D102 0.01523 -0.00001 -0.00039 0.00037 -0.00002 0.01520 D103 0.00019 0.00000 -0.00000 -0.00072 -0.00072 -0.00053 D104 3.14101 0.00000 -0.00042 -0.00016 -0.00058 3.14043 D105 -0.01367 0.00002 -0.00009 0.00064 0.00055 -0.01312 D106 3.12557 0.00000 -0.00012 0.00034 0.00021 3.12578 D107 -3.13906 0.00001 -0.00006 0.00119 0.00113 -3.13794 D108 0.00018 -0.00001 -0.00010 0.00088 0.00079 0.00097 D109 3.14096 0.00000 0.00004 0.00024 0.00028 3.14125 D110 -0.00036 0.00000 0.00025 -0.00009 0.00016 -0.00020 D111 0.00015 -0.00000 0.00046 -0.00032 0.00014 0.00029 D112 -3.14117 -0.00000 0.00067 -0.00065 0.00001 -3.14116 D113 -3.14118 -0.00000 -0.00017 0.00044 0.00026 -3.14091 D114 0.00037 -0.00000 0.00012 -0.00026 -0.00014 0.00023 D115 0.00014 -0.00000 -0.00039 0.00078 0.00039 0.00053 D116 -3.14150 -0.00000 -0.00009 0.00008 -0.00002 -3.14151 D117 0.00023 -0.00000 0.00028 -0.00062 -0.00034 -0.00011 D118 -3.14057 -0.00000 0.00035 -0.00082 -0.00047 -3.14104 D119 -3.14132 -0.00000 -0.00002 0.00009 0.00007 -3.14125 D120 0.00107 -0.00000 0.00005 -0.00011 -0.00006 0.00101 D121 3.13889 -0.00001 -0.00008 -0.00051 -0.00059 3.13830 D122 -0.00039 0.00001 -0.00004 -0.00022 -0.00026 -0.00065 D123 -0.00349 -0.00001 -0.00015 -0.00031 -0.00046 -0.00395 D124 3.14042 0.00001 -0.00011 -0.00001 -0.00013 3.14029 Item Value Threshold Converged? Maximum Force 0.000667 0.000002 NO RMS Force 0.000100 0.000001 NO Maximum Displacement 0.094247 0.000006 NO RMS Displacement 0.019084 0.000004 NO Predicted change in Energy=-9.231331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966291 7.966308 6.690263 2 9 0 -1.994495 10.819322 2.806097 3 9 0 2.379774 9.365462 -0.042331 4 8 0 1.084223 8.425914 4.474684 5 7 0 1.114351 11.201712 5.089124 6 7 0 2.122493 10.933528 5.943576 7 7 0 2.695372 12.618015 4.549194 8 7 0 -0.488528 7.381506 6.491612 9 7 0 3.764227 4.217544 11.976690 10 6 0 3.043911 11.807392 5.580297 11 6 0 1.473109 12.203422 4.266819 12 6 0 -0.107483 10.431999 5.115424 13 6 0 -0.053213 9.192222 4.182719 14 6 0 -1.350620 8.340879 4.378389 15 6 0 -1.364533 7.116691 3.455724 16 6 0 -1.474890 7.891874 5.807600 17 6 0 -2.186165 7.269045 8.046921 18 6 0 -0.865345 7.028644 7.768581 19 6 0 2.978002 4.695285 11.266313 20 6 0 0.122164 6.436207 8.680268 21 6 0 -0.115623 6.364072 10.060283 22 6 0 0.814722 5.791806 10.911301 23 6 0 2.013497 5.283968 10.391555 24 6 0 2.266444 5.357849 9.015719 25 6 0 1.326420 5.929427 8.173197 26 6 0 0.067726 9.647643 2.733629 27 6 0 1.182445 9.291259 1.974361 28 6 0 1.295095 9.724628 0.662577 29 6 0 0.330982 10.513022 0.055100 30 6 0 -0.785619 10.876241 0.800555 31 6 0 -0.896317 10.442761 2.111213 32 1 0 3.999902 11.864675 6.083514 33 1 0 0.821280 12.595289 3.498337 34 1 0 0.909038 7.984876 5.329195 35 1 0 -2.209005 8.976000 4.142108 36 1 0 -2.737716 7.057176 8.951671 37 1 0 -1.028664 6.774176 10.479336 38 1 0 0.623849 5.742890 11.977876 39 1 0 3.194464 4.965008 8.614349 40 1 0 1.517150 5.980277 7.107066 41 1 0 1.955733 8.676218 2.417361 42 1 0 0.453392 10.833027 -0.973466 43 1 0 -1.572404 11.491288 0.377849 44 1 0 -0.939061 11.082339 4.838829 45 1 0 -0.247292 10.107493 6.148140 46 1 0 -0.482001 6.498493 3.635960 47 1 0 -2.257574 6.513160 3.636971 48 1 0 -1.366287 7.424976 2.407417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916383 0.000000 3 F 8.710101 5.418623 0.000000 4 O 4.639686 4.241590 4.792142 0.000000 5 N 5.448222 3.875998 5.595081 2.843149 0.000000 6 N 5.937815 5.177490 6.193230 3.086061 1.348466 7 N 7.633936 5.316817 5.635672 4.491666 2.190221 8 N 2.553579 5.260184 7.406459 2.762667 4.373804 9 N 9.343416 12.682514 13.148180 9.009601 10.160661 10 C 7.218619 5.835923 6.165877 4.061668 2.081177 11 C 6.598066 4.009205 5.238781 3.803157 1.344735 12 C 4.090541 3.007296 5.824636 2.419728 1.444309 13 C 4.034435 2.882901 4.878574 1.402223 2.494560 14 C 2.845252 3.004889 5.874383 2.438229 3.842603 15 C 3.708061 3.811607 5.595820 2.957828 5.049779 16 C 1.734621 4.224804 7.159022 2.934437 4.263263 17 C 1.713270 6.333044 9.522540 4.979424 5.925187 18 C 2.540858 6.345902 8.775070 4.074670 5.339774 19 C 8.183791 11.567403 12.249647 7.976855 9.163212 20 C 3.979935 7.628750 9.474232 4.750940 6.049032 21 C 4.695796 8.717949 10.830427 6.073692 7.044716 22 C 6.069735 9.942935 11.627659 6.959971 7.953276 23 C 6.759644 10.209961 11.209760 6.763486 7.996495 24 C 6.292322 9.302832 9.905658 5.606395 7.134157 25 C 4.977484 7.984066 8.967206 4.468793 6.111749 26 C 5.261852 2.372939 3.623693 2.357362 3.009803 27 C 6.419286 3.622114 2.346518 2.647656 3.654616 28 C 7.588418 4.076081 1.342544 4.032775 4.669985 29 C 7.834740 3.615196 2.350306 4.945312 5.140949 30 C 6.921827 2.342396 3.607301 4.795793 4.701876 31 C 5.602260 1.353018 4.065845 3.684590 3.672430 32 H 8.005826 6.911369 6.811523 4.786919 3.123257 33 H 6.779494 3.400271 5.039545 4.290231 2.135076 34 H 4.107436 4.778139 5.737802 0.977442 3.232309 35 H 2.843599 2.286652 6.222387 3.355376 4.110393 36 H 2.448006 7.243908 10.602309 6.043515 6.850903 37 H 4.419576 8.727809 11.359476 6.576351 7.297259 38 H 6.766945 10.804973 12.676422 7.981758 8.803082 39 H 7.117922 9.743412 9.745040 5.793774 7.459930 40 H 4.921310 7.365212 7.957228 3.619117 5.612283 41 H 6.556522 4.510910 2.589392 2.248279 3.771520 42 H 8.868204 4.503047 2.594553 5.989530 6.109647 43 H 7.363081 2.554620 4.507261 5.765261 5.431263 44 H 4.152965 2.305454 6.147199 3.358998 2.072052 45 H 3.503073 3.837795 6.765649 2.720495 2.042768 46 H 4.201778 4.652513 5.471663 2.621348 5.174968 47 H 3.454926 4.393471 6.570988 3.940558 5.954927 48 H 4.603892 3.474935 4.878496 3.358641 5.254413 6 7 8 9 10 6 N 0.000000 7 N 2.260528 0.000000 8 N 4.442367 6.428937 0.000000 9 N 9.175958 11.264017 7.627757 0.000000 10 C 1.320841 1.357115 5.735597 9.951809 0.000000 11 C 2.201327 1.321193 5.661147 11.334266 2.085541 12 C 2.431081 3.599345 3.368173 10.034270 3.469740 13 C 3.296431 4.407390 2.966340 10.003313 4.287716 14 C 4.608053 5.890087 2.475745 10.044787 5.724788 15 C 5.737334 6.924094 3.170824 10.359348 6.778706 16 C 4.712887 6.427370 1.304322 8.888573 5.983519 17 C 6.034652 8.042076 2.305126 7.756412 7.350817 18 C 5.244610 7.367783 1.377372 6.858820 6.550366 19 C 8.244944 10.390823 6.483084 1.162336 9.105887 20 C 5.631757 7.867777 2.461047 5.390129 6.855366 21 C 6.544950 8.796908 3.729564 4.830470 7.725455 22 C 7.268140 9.518948 4.874347 3.508980 8.341232 23 C 7.191239 9.401403 5.086192 2.591327 8.170985 24 C 6.367651 8.534860 4.249255 3.508705 7.348685 25 C 5.535880 7.729465 2.868850 4.831150 6.650066 26 C 4.022353 4.361641 4.423486 11.339501 4.650345 27 C 4.397204 4.470573 5.181203 11.508900 4.774804 28 C 5.480417 5.043635 6.530633 12.823172 5.619629 29 C 6.169318 5.497110 7.204629 13.912029 6.289927 30 C 5.908558 5.404014 6.685025 13.782066 6.195020 31 C 4.903169 4.855483 5.359614 12.561913 5.424219 32 H 2.100306 2.150223 6.356992 9.657312 1.081863 33 H 3.230139 2.148730 6.152952 12.277216 3.145700 34 H 3.247227 5.026466 1.915322 8.156844 4.385471 35 H 5.083215 6.122329 3.320033 10.940891 6.138264 36 H 6.906255 8.934382 3.349019 7.712946 8.207187 37 H 6.913980 9.120608 4.069711 5.634736 8.119096 38 H 8.099472 10.331693 5.832799 3.491226 9.141329 39 H 6.626113 8.680040 4.889776 3.491229 7.486411 40 H 5.123948 7.210443 2.522890 5.645337 6.214281 41 H 4.190160 4.541975 4.924450 10.701925 4.581762 42 H 7.116281 6.221931 8.278139 14.914181 7.114210 43 H 6.703780 6.073183 7.446018 14.694220 6.962453 44 H 3.258177 3.956171 4.078092 10.963367 4.115767 45 H 2.517947 4.185525 2.758110 9.206291 3.747548 46 H 5.637198 6.955447 2.989063 9.633326 6.663100 47 H 6.636645 7.914107 3.468793 10.539586 7.740229 48 H 6.081606 6.931951 4.177679 11.321696 6.980156 11 12 13 14 15 11 C 0.000000 12 C 2.521178 0.000000 13 C 3.376989 1.552395 0.000000 14 C 4.785930 2.541927 1.564077 0.000000 15 C 5.880895 3.914850 2.560451 1.533017 0.000000 16 C 5.445562 2.966672 2.520379 1.503228 2.478792 17 C 7.213011 4.787366 4.814577 3.912173 4.666624 18 C 6.671508 4.381372 4.266032 3.667541 4.342542 19 C 10.374474 8.958992 8.921211 8.914641 9.258839 20 C 7.386768 5.359776 5.277719 4.929811 5.474412 21 C 8.377726 6.403103 6.522889 6.141409 6.763609 22 C 9.256966 7.481580 7.588805 7.339307 7.879727 23 C 9.256524 7.670614 7.622032 7.537914 7.929420 24 C 8.369187 6.826040 6.590987 6.594426 6.869574 25 C 7.392179 5.628428 5.336022 5.232802 5.559260 26 C 3.295115 2.513734 1.523777 2.534673 2.996415 27 C 3.717599 3.582106 2.532490 3.619253 3.662005 28 C 4.377975 4.721805 3.806939 4.766741 4.655816 29 C 4.679796 5.079931 4.350788 5.122189 5.096478 30 C 4.344911 4.390366 3.848554 4.421332 4.638888 31 C 3.655235 3.106068 2.562384 3.124802 3.617967 32 H 3.130465 4.456498 5.213710 6.629681 7.630583 33 H 1.081207 2.856116 3.579662 4.857123 5.898698 34 H 4.386678 2.658462 1.923023 2.477262 3.071281 35 H 4.897935 2.735630 2.166989 1.093632 2.154365 36 H 8.134047 5.746681 5.874341 4.948418 5.665210 37 H 8.621540 6.557423 6.815119 6.307121 7.039975 38 H 10.095549 8.343611 8.551069 8.270447 8.858220 39 H 8.617349 7.282398 6.932250 7.070902 7.212877 40 H 6.840795 5.140418 4.618922 4.608930 4.788301 41 H 4.011806 3.823502 2.723713 3.858763 3.812413 42 H 5.511660 6.127804 5.434623 6.173135 6.060836 43 H 4.990629 5.070769 4.697944 5.096918 5.352908 44 H 2.720769 1.091316 2.188093 2.810158 4.221419 45 H 3.300313 1.091491 2.176756 2.733180 4.176389 46 H 6.063551 4.219187 2.781902 2.167968 1.092481 47 H 6.833285 4.708079 3.512039 2.170904 1.092988 48 H 5.861151 4.237933 2.828254 2.173443 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.430717 0.000000 18 C 2.227589 1.371070 0.000000 19 C 7.735888 6.607371 5.696491 0.000000 20 C 3.594686 2.534390 1.468785 4.227795 0.000000 21 C 4.718802 3.026508 2.501127 3.716163 1.402208 22 C 5.974978 4.403661 3.772146 2.451157 2.423303 23 C 6.323183 5.203364 4.267507 1.428993 2.798803 24 C 5.541740 4.941352 3.762314 2.451628 2.423493 25 C 4.158675 3.761486 2.485121 3.717283 1.401492 26 C 3.861565 6.242501 5.751566 10.286022 6.758609 27 C 4.869644 7.232764 6.548729 10.520807 7.365100 28 C 6.123974 8.525115 7.901336 11.856039 8.744875 29 C 6.574409 8.984911 8.548092 12.905196 9.542408 30 C 5.869586 8.214817 7.960134 12.724038 9.089986 31 C 4.528251 6.853380 6.607796 11.483017 7.761589 32 H 6.769980 7.952497 7.063800 8.905382 7.158788 33 H 5.720770 7.622547 7.215762 11.287292 8.079323 34 H 2.433235 4.180758 3.164399 7.095871 3.774551 35 H 2.118518 4.261664 4.330003 9.797135 5.699105 36 H 3.489503 1.080587 2.215015 6.603448 2.939078 37 H 4.824260 2.738859 2.727567 4.581975 2.162239 38 H 6.862590 5.067321 4.646400 2.673169 3.406846 39 H 6.184435 5.880623 4.632058 2.674420 3.407022 40 H 3.780888 4.032220 2.685695 4.591800 2.151470 41 H 4.886521 7.129334 6.269651 9.756885 6.899538 42 H 7.638816 10.051696 9.624748 13.923279 10.613025 43 H 6.515174 8.776030 8.662450 13.618021 9.866892 44 H 3.377085 5.136958 5.002132 9.871697 6.121225 45 H 2.555764 3.927007 3.533713 8.117278 4.475098 46 H 2.764662 4.791086 4.184085 8.570033 5.080741 47 H 2.687951 4.474832 4.390242 9.429888 5.577089 48 H 3.433808 5.700923 5.399084 10.237388 6.522409 21 22 23 24 25 21 C 0.000000 22 C 1.384652 0.000000 23 C 2.410294 1.401819 0.000000 24 C 2.788878 2.426736 1.400844 0.000000 25 C 2.414435 2.788904 2.410353 1.385709 0.000000 26 C 8.030897 9.071924 9.026157 7.918418 6.708080 27 C 8.696869 9.604701 9.359390 8.138027 7.053241 28 C 10.079699 10.987910 10.718608 9.475613 8.415102 29 C 10.840523 11.848248 11.705390 10.517343 9.375700 30 C 10.322360 11.429775 11.449709 10.356478 9.126200 31 C 8.968439 10.099534 10.180580 9.139561 7.877715 32 H 7.937812 8.386455 8.112380 7.344486 6.836772 33 H 9.097527 10.061782 10.118955 9.214691 8.157402 34 H 5.104912 5.998197 5.843134 4.725916 3.533755 35 H 6.799207 8.068704 8.397393 7.541402 6.166889 36 H 2.929981 4.249839 5.271770 5.285209 4.288944 37 H 1.085097 2.133006 3.388682 3.873744 3.402690 38 H 2.147056 1.084624 2.158274 3.408922 3.873498 39 H 3.873600 3.409217 2.157517 1.084732 2.148094 40 H 3.396283 3.873129 3.393976 2.142851 1.084251 41 H 8.249290 9.042608 8.665936 7.392323 6.408630 42 H 11.918009 12.914803 12.743220 11.534666 10.414841 43 H 11.052605 12.212128 12.315186 11.268035 10.005245 44 H 7.085456 8.242598 8.554032 7.777625 6.542394 45 H 5.416216 6.514655 6.810589 6.091058 4.902413 46 H 6.436165 7.423711 7.303467 6.147911 4.917391 47 H 6.772675 7.929391 8.085627 7.122669 5.810603 48 H 7.826624 8.929731 8.930471 7.819169 6.536938 26 27 28 29 30 26 C 0.000000 27 C 1.395026 0.000000 28 C 2.408655 1.386100 0.000000 29 C 2.827137 2.429251 1.385680 0.000000 30 C 2.444264 2.786264 2.382147 1.390837 0.000000 31 C 1.396063 2.380323 2.723334 2.395579 1.384912 32 H 5.621296 5.607644 6.425133 7.185382 7.196379 33 H 3.137075 3.656441 4.062847 4.053654 3.579843 34 H 3.195240 3.610581 4.995307 5.877223 5.633865 35 H 2.760148 4.037382 4.994626 5.051495 4.099136 36 H 7.296921 8.309130 9.596245 10.025405 9.210680 37 H 8.333959 9.141079 10.510651 11.157613 10.514981 38 H 10.050496 10.628889 12.014191 12.844942 12.380243 39 H 8.141647 8.176436 9.460034 10.594373 10.575401 40 H 5.888748 6.117131 7.456601 8.466582 8.309350 41 H 2.146687 1.082820 2.148225 3.404988 3.869002 42 H 3.911064 3.405620 2.147941 1.084128 2.164293 43 H 3.411561 3.870164 3.380046 2.164266 1.084432 44 H 2.739313 3.989227 4.927059 4.982087 4.046440 45 H 3.459708 4.486738 5.711124 6.133840 5.429312 46 H 3.321678 3.651141 4.733605 5.440583 5.224594 47 H 4.005999 4.723964 5.637552 5.960647 5.408177 48 H 2.665156 3.188508 3.926298 4.236761 3.851027 31 32 33 34 35 31 C 0.000000 32 H 6.463279 0.000000 33 H 3.083444 4.161800 0.000000 34 H 4.433499 5.017497 4.961416 0.000000 35 H 2.828264 7.117867 4.764065 3.480474 0.000000 36 H 7.851420 8.759787 8.548450 5.223196 5.205124 37 H 9.137917 8.397792 9.275883 5.634221 6.811879 38 H 11.034072 9.144260 10.903988 7.022308 8.937412 39 H 9.435626 7.393189 9.488244 5.013483 8.080004 40 H 7.120192 6.468219 7.567400 2.747553 5.625795 41 H 3.368766 5.271201 4.220736 3.170536 4.517705 42 H 3.389581 7.965111 4.820573 6.931313 6.058547 43 H 2.135662 7.984023 4.084848 6.555021 4.571824 44 H 2.801923 5.153120 2.680435 3.640083 2.556334 45 H 4.102489 4.596795 3.788460 2.552111 3.025352 46 H 4.248972 7.407690 6.236056 2.647899 3.062151 47 H 4.429754 8.589546 6.818420 3.880336 2.514578 48 H 3.068491 7.875316 5.719064 3.745315 2.474874 36 37 38 39 40 36 H 0.000000 37 H 2.309699 0.000000 38 H 4.710137 2.457636 0.000000 39 H 6.299343 4.958435 4.304240 0.000000 40 H 4.760900 4.299262 4.957735 2.473065 0.000000 41 H 8.206519 8.804535 10.088696 7.328723 5.427134 42 H 11.088216 12.240810 13.916746 11.570363 9.485555 43 H 9.722639 11.161848 13.131193 11.539293 9.230328 44 H 6.029309 7.098143 9.050879 8.292305 6.099911 45 H 4.833883 5.520943 7.334472 6.661307 4.589848 46 H 5.801479 6.870709 8.448752 6.375917 4.039026 47 H 5.364003 6.956746 8.858139 7.542930 5.155005 48 H 6.696518 8.105148 9.918859 8.085660 5.699831 41 42 43 44 45 41 H 0.000000 42 H 4.290287 0.000000 43 H 4.952977 2.522540 0.000000 44 H 4.475797 5.981960 4.524235 0.000000 45 H 4.562957 7.192678 6.080054 1.772897 0.000000 46 H 3.488555 6.396088 6.060715 4.761034 4.403522 47 H 4.890626 6.875079 5.989414 4.905134 4.823529 48 H 3.549862 5.133849 4.549343 4.412549 4.737199 46 47 48 46 H 0.000000 47 H 1.775634 0.000000 48 H 1.774726 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304869 0.0723941 0.0655903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6735137065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.019720 0.005090 -0.004916 Rot= 1.000000 -0.000141 -0.000168 0.000497 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2567. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2852 2394. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949492 A.U. after 9 cycles NFock= 9 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 -0.000089944 0.000119470 0.000095850 2 9 -0.000033712 -0.000019157 -0.000035526 3 9 0.000014621 -0.000006330 0.000008927 4 8 -0.000136755 -0.000229642 0.000315509 5 7 0.000230904 0.000180028 0.000093507 6 7 0.000007477 -0.000218832 0.000178045 7 7 -0.000040086 0.000158789 -0.000110399 8 7 0.000025515 0.000010824 -0.000144357 9 7 -0.000032851 -0.000099794 0.000098908 10 6 -0.000315900 -0.000095973 -0.000121847 11 6 0.000192449 0.000029061 -0.000069388 12 6 -0.000046288 -0.000040720 0.000071193 13 6 -0.000070549 0.000006826 0.000151349 14 6 -0.000116301 0.000068139 0.000005965 15 6 0.000090779 0.000076514 -0.000012958 16 6 0.000448640 -0.000143281 -0.000062681 17 6 -0.000064930 -0.000131215 0.000022721 18 6 -0.000052274 0.000160687 -0.000010194 19 6 0.000078420 0.000181117 -0.000212841 20 6 -0.000092973 0.000035814 0.000059369 21 6 -0.000012015 -0.000000459 0.000096977 22 6 -0.000086123 0.000021961 0.000042679 23 6 -0.000050760 -0.000068118 0.000076896 24 6 0.000052214 -0.000025927 -0.000078626 25 6 0.000150552 -0.000060127 -0.000026663 26 6 0.000071384 -0.000034822 0.000079150 27 6 -0.000038600 -0.000024049 -0.000008964 28 6 0.000041249 -0.000042154 0.000005374 29 6 -0.000068329 0.000058009 0.000023918 30 6 0.000023998 0.000008320 -0.000050564 31 6 -0.000009878 -0.000134670 0.000032824 32 1 -0.000032039 -0.000007771 -0.000005363 33 1 0.000036002 0.000039833 0.000040298 34 1 -0.000117541 0.000289048 -0.000493781 35 1 -0.000013769 -0.000041610 -0.000047531 36 1 0.000006591 -0.000003677 0.000025245 37 1 0.000011055 -0.000011552 0.000010497 38 1 -0.000032676 0.000011039 0.000003999 39 1 0.000008039 -0.000006969 -0.000027230 40 1 0.000000437 0.000016136 -0.000000327 41 1 0.000024687 -0.000011858 -0.000007712 42 1 0.000000148 0.000001355 -0.000008577 43 1 0.000001156 -0.000001613 0.000011205 44 1 0.000019721 -0.000033381 0.000053329 45 1 0.000005942 -0.000016576 -0.000047599 46 1 -0.000007576 -0.000010975 0.000014479 47 1 0.000015512 0.000036342 0.000009743 48 1 0.000004379 0.000011937 -0.000044828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493781 RMS 0.000103946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540971 RMS 0.000080092 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= -3.35D-06 DEPred=-9.23D-06 R= 3.63D-01 Trust test= 3.63D-01 RLast= 3.47D-02 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00259 0.00310 0.00349 0.00735 0.00858 Eigenvalues --- 0.00933 0.01170 0.01292 0.01567 0.01630 Eigenvalues --- 0.01799 0.01819 0.02040 0.02066 0.02079 Eigenvalues --- 0.02138 0.02146 0.02149 0.02183 0.02183 Eigenvalues --- 0.02195 0.02206 0.02213 0.02219 0.02230 Eigenvalues --- 0.02237 0.02246 0.02253 0.02263 0.02268 Eigenvalues --- 0.02292 0.02408 0.02488 0.02520 0.02908 Eigenvalues --- 0.03121 0.04509 0.04525 0.04999 0.05395 Eigenvalues --- 0.05531 0.05620 0.05818 0.05932 0.06000 Eigenvalues --- 0.06936 0.08025 0.08484 0.09594 0.12726 Eigenvalues --- 0.15400 0.15681 0.15920 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16021 0.16137 0.16835 0.18255 Eigenvalues --- 0.18927 0.19443 0.20787 0.21888 0.22038 Eigenvalues --- 0.22349 0.22848 0.23234 0.23337 0.23645 Eigenvalues --- 0.23926 0.24494 0.24592 0.24940 0.24989 Eigenvalues --- 0.25006 0.25065 0.25176 0.25468 0.25872 Eigenvalues --- 0.27325 0.27605 0.29239 0.30243 0.30440 Eigenvalues --- 0.31101 0.32631 0.33588 0.34332 0.34455 Eigenvalues --- 0.34524 0.34585 0.34650 0.34785 0.35322 Eigenvalues --- 0.35418 0.35443 0.35452 0.35481 0.35494 Eigenvalues --- 0.35662 0.35825 0.35867 0.35956 0.36124 Eigenvalues --- 0.38701 0.39348 0.40928 0.41715 0.42442 Eigenvalues --- 0.42964 0.43152 0.45485 0.45853 0.46394 Eigenvalues --- 0.46784 0.46859 0.47014 0.47509 0.47720 Eigenvalues --- 0.47937 0.48110 0.49254 0.50720 0.52305 Eigenvalues --- 0.53193 0.54359 0.55357 0.57776 0.59561 Eigenvalues --- 0.63471 0.64245 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.85119929D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67159 1.03147 -1.09675 -0.35845 0.24609 RFO-DIIS coefs: 0.76647 -0.08586 -0.11516 -0.04632 -0.01308 Iteration 1 RMS(Cart)= 0.00592429 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00016 0.00006 0.00039 0.00045 3.27841 R2 3.23761 -0.00001 0.00007 -0.00006 0.00001 3.23762 R3 2.55683 0.00000 0.00001 -0.00002 -0.00002 2.55682 R4 2.53704 0.00001 -0.00001 0.00001 0.00000 2.53704 R5 2.64982 -0.00028 0.00024 -0.00054 -0.00030 2.64952 R6 1.84710 -0.00054 -0.00002 -0.00056 -0.00058 1.84652 R7 2.54823 -0.00010 -0.00014 0.00015 0.00001 2.54824 R8 2.54118 0.00014 0.00010 -0.00002 0.00009 2.54127 R9 2.72935 0.00011 -0.00008 0.00022 0.00013 2.72948 R10 2.49603 -0.00006 -0.00005 -0.00002 -0.00007 2.49596 R11 2.56458 0.00007 -0.00001 0.00007 0.00006 2.56463 R12 2.49669 -0.00019 -0.00024 0.00013 -0.00011 2.49658 R13 2.46481 -0.00009 -0.00016 -0.00000 -0.00016 2.46465 R14 2.60286 0.00009 -0.00012 0.00027 0.00015 2.60301 R15 2.19650 0.00008 -0.00003 0.00005 0.00003 2.19652 R16 2.04443 -0.00003 -0.00008 0.00004 -0.00003 2.04439 R17 2.04318 -0.00004 0.00001 -0.00006 -0.00005 2.04314 R18 2.93360 0.00004 -0.00017 0.00023 0.00006 2.93366 R19 2.06229 -0.00005 0.00005 -0.00009 -0.00003 2.06225 R20 2.06262 -0.00004 0.00008 -0.00017 -0.00009 2.06253 R21 2.95568 -0.00030 -0.00044 0.00001 -0.00043 2.95525 R22 2.87952 -0.00011 -0.00011 -0.00013 -0.00024 2.87928 R23 2.89698 -0.00007 0.00005 -0.00016 -0.00011 2.89687 R24 2.84069 -0.00005 -0.00048 0.00057 0.00008 2.84077 R25 2.06667 -0.00000 0.00011 -0.00014 -0.00003 2.06664 R26 2.06449 0.00000 -0.00002 0.00002 0.00000 2.06449 R27 2.06545 -0.00003 0.00009 -0.00013 -0.00005 2.06540 R28 2.06490 0.00005 -0.00007 0.00015 0.00008 2.06499 R29 2.59095 0.00001 0.00006 -0.00010 -0.00003 2.59091 R30 2.04201 0.00002 -0.00005 0.00009 0.00003 2.04205 R31 2.77560 0.00003 0.00002 0.00000 0.00002 2.77562 R32 2.70040 -0.00007 0.00013 -0.00022 -0.00009 2.70031 R33 2.64979 0.00007 -0.00016 0.00025 0.00009 2.64988 R34 2.64844 0.00014 -0.00022 0.00042 0.00020 2.64863 R35 2.61661 -0.00005 0.00013 -0.00020 -0.00007 2.61654 R36 2.05054 -0.00001 0.00002 -0.00002 -0.00001 2.05053 R37 2.64905 0.00012 -0.00022 0.00036 0.00014 2.64919 R38 2.04964 0.00001 -0.00003 0.00005 0.00002 2.04966 R39 2.64721 0.00006 -0.00012 0.00021 0.00009 2.64731 R40 2.61861 -0.00006 0.00012 -0.00021 -0.00009 2.61852 R41 2.04985 0.00002 -0.00006 0.00010 0.00004 2.04989 R42 2.04894 0.00000 0.00000 0.00000 0.00001 2.04894 R43 2.63622 0.00002 -0.00003 0.00006 0.00002 2.63624 R44 2.63818 -0.00004 -0.00001 -0.00005 -0.00006 2.63812 R45 2.61935 -0.00001 -0.00008 0.00008 -0.00000 2.61935 R46 2.04623 0.00002 -0.00001 0.00004 0.00003 2.04626 R47 2.61856 0.00006 -0.00004 0.00012 0.00008 2.61863 R48 2.62830 -0.00004 0.00002 -0.00006 -0.00004 2.62826 R49 2.04871 0.00001 -0.00002 0.00003 0.00001 2.04872 R50 2.61711 0.00003 0.00002 0.00001 0.00003 2.61714 R51 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04927 A1 1.56477 0.00001 -0.00039 0.00046 0.00007 1.56484 A2 1.85796 -0.00039 0.00110 -0.00243 -0.00133 1.85663 A3 1.91364 0.00013 0.00034 -0.00015 0.00019 1.91383 A4 2.11173 -0.00025 -0.00051 -0.00016 -0.00067 2.11105 A5 2.25727 0.00012 0.00015 0.00029 0.00044 2.25771 A6 1.78819 -0.00023 -0.00073 0.00037 -0.00036 1.78783 A7 1.78497 -0.00015 -0.00056 0.00033 -0.00023 1.78474 A8 1.96010 -0.00006 -0.00011 0.00008 -0.00003 1.96008 A9 2.00974 0.00025 0.00083 -0.00043 0.00039 2.01014 A10 2.12179 -0.00014 -0.00039 0.00018 -0.00021 2.12158 A11 2.15162 -0.00011 -0.00043 0.00024 -0.00018 2.15144 A12 1.92823 0.00000 0.00012 -0.00012 0.00000 1.92823 A13 2.14573 0.00004 0.00016 -0.00004 0.00012 2.14584 A14 2.20919 -0.00004 -0.00028 0.00015 -0.00013 2.20906 A15 1.96611 0.00004 0.00023 -0.00021 0.00003 1.96613 A16 1.89908 0.00002 0.00007 0.00053 0.00061 1.89969 A17 1.85879 -0.00003 -0.00050 0.00001 -0.00049 1.85831 A18 1.92866 0.00003 0.00015 0.00023 0.00038 1.92904 A19 1.91294 -0.00007 -0.00020 -0.00026 -0.00045 1.91249 A20 1.89586 -0.00000 0.00022 -0.00033 -0.00010 1.89576 A21 1.91739 -0.00001 -0.00044 0.00048 0.00004 1.91744 A22 1.92768 -0.00010 -0.00026 -0.00056 -0.00081 1.92686 A23 1.87231 -0.00003 0.00047 -0.00098 -0.00052 1.87179 A24 1.90767 0.00001 -0.00021 0.00043 0.00022 1.90789 A25 1.91288 0.00016 0.00045 0.00041 0.00086 1.91374 A26 1.92569 -0.00003 0.00000 0.00021 0.00021 1.92590 A27 1.94646 -0.00005 0.00030 -0.00079 -0.00049 1.94597 A28 1.92847 -0.00024 -0.00110 0.00051 -0.00059 1.92789 A29 1.88382 0.00012 0.00030 0.00019 0.00049 1.88431 A30 1.91023 0.00018 -0.00019 0.00046 0.00027 1.91050 A31 1.90350 -0.00006 0.00039 -0.00042 -0.00004 1.90346 A32 1.89019 0.00006 0.00035 0.00006 0.00040 1.89059 A33 1.92330 0.00000 0.00011 -0.00015 -0.00004 1.92326 A34 1.92683 -0.00004 0.00007 -0.00023 -0.00015 1.92667 A35 1.93064 0.00001 -0.00011 0.00022 0.00011 1.93075 A36 1.89676 0.00001 -0.00004 0.00005 0.00001 1.89677 A37 1.89570 0.00000 -0.00004 0.00010 0.00006 1.89577 A38 1.88974 0.00001 -0.00000 0.00002 0.00002 1.88976 A39 1.98246 0.00002 0.00038 -0.00048 -0.00010 1.98235 A40 2.14368 -0.00005 -0.00010 -0.00032 -0.00042 2.14326 A41 2.15671 0.00003 -0.00025 0.00082 0.00057 2.15727 A42 1.92758 -0.00005 0.00031 -0.00046 -0.00015 1.92743 A43 2.10642 0.00005 -0.00009 0.00033 0.00024 2.10666 A44 2.24889 0.00001 -0.00021 0.00016 -0.00005 2.24884 A45 1.98979 0.00009 -0.00018 0.00037 0.00019 1.98999 A46 2.08847 -0.00004 0.00005 -0.00013 -0.00008 2.08839 A47 2.20483 -0.00005 0.00013 -0.00025 -0.00013 2.20471 A48 2.11486 0.00004 0.00011 -0.00005 0.00007 2.11493 A49 2.09323 -0.00007 0.00004 -0.00019 -0.00015 2.09307 A50 2.07510 0.00003 -0.00015 0.00023 0.00009 2.07518 A51 2.10854 -0.00003 0.00009 -0.00015 -0.00007 2.10848 A52 2.09824 0.00003 -0.00015 0.00025 0.00010 2.09834 A53 2.07625 -0.00000 0.00006 -0.00010 -0.00003 2.07622 A54 2.09027 -0.00002 0.00011 -0.00016 -0.00006 2.09022 A55 2.09992 -0.00002 0.00011 -0.00020 -0.00009 2.09983 A56 2.09295 0.00005 -0.00021 0.00036 0.00015 2.09310 A57 2.09378 0.00001 0.00012 -0.00015 -0.00002 2.09376 A58 2.09564 -0.00008 0.00011 -0.00024 -0.00014 2.09550 A59 2.09376 0.00007 -0.00023 0.00039 0.00016 2.09392 A60 2.09026 -0.00005 0.00015 -0.00027 -0.00012 2.09014 A61 2.09300 0.00005 -0.00021 0.00034 0.00013 2.09313 A62 2.09992 0.00001 0.00006 -0.00007 -0.00001 2.09991 A63 2.10839 0.00000 0.00004 -0.00004 -0.00000 2.10839 A64 2.08284 -0.00001 -0.00020 0.00017 -0.00002 2.08281 A65 2.09193 0.00001 0.00016 -0.00013 0.00003 2.09195 A66 2.09978 -0.00003 -0.00003 0.00000 -0.00003 2.09975 A67 2.14052 0.00003 -0.00003 0.00006 0.00003 2.14055 A68 2.04276 0.00000 0.00006 -0.00005 0.00002 2.04277 A69 2.09457 0.00001 -0.00004 0.00004 0.00000 2.09458 A70 2.08643 0.00002 0.00010 -0.00003 0.00007 2.08650 A71 2.10218 -0.00002 -0.00006 -0.00002 -0.00008 2.10211 A72 2.07022 -0.00001 -0.00002 -0.00000 -0.00002 2.07020 A73 2.07620 0.00003 -0.00004 0.00008 0.00005 2.07625 A74 2.13676 -0.00002 0.00006 -0.00008 -0.00002 2.13674 A75 2.06258 -0.00000 -0.00003 0.00003 -0.00000 2.06257 A76 2.10054 -0.00000 0.00001 -0.00002 -0.00001 2.10053 A77 2.12007 0.00000 0.00002 -0.00001 0.00001 2.12008 A78 2.08251 0.00001 0.00002 -0.00000 0.00002 2.08252 A79 2.11960 0.00001 0.00002 0.00003 0.00004 2.11964 A80 2.08108 -0.00001 -0.00004 -0.00002 -0.00006 2.08102 A81 2.08291 0.00004 0.00005 0.00002 0.00007 2.08297 A82 2.05309 -0.00004 0.00002 -0.00008 -0.00006 2.05302 A83 2.14719 0.00000 -0.00007 0.00006 -0.00001 2.14718 A84 3.14306 -0.00017 -0.00165 -0.00031 -0.00197 3.14110 A85 3.13991 0.00016 0.00203 0.00114 0.00317 3.14308 D1 0.00164 -0.00004 -0.00102 -0.00075 -0.00177 -0.00013 D2 3.11587 0.00001 -0.00001 0.00019 0.00018 3.11605 D3 0.00551 0.00006 0.00059 0.00159 0.00218 0.00769 D4 -3.11211 0.00001 0.00030 0.00010 0.00041 -3.11170 D5 1.26985 -0.00004 -0.00149 0.00136 -0.00013 1.26971 D6 -0.83582 0.00002 -0.00079 0.00088 0.00009 -0.83573 D7 -2.93522 0.00013 -0.00093 0.00155 0.00062 -2.93460 D8 0.00229 0.00001 0.00034 0.00009 0.00043 0.00272 D9 3.11142 0.00000 -0.00038 -0.00039 -0.00077 3.11065 D10 -0.00308 -0.00003 0.00004 -0.00067 -0.00063 -0.00371 D11 -3.13569 0.00002 0.00002 0.00033 0.00034 -3.13535 D12 -3.10870 -0.00001 0.00086 -0.00012 0.00073 -3.10797 D13 0.04187 0.00003 0.00083 0.00087 0.00170 0.04358 D14 -1.56756 0.00008 -0.00054 0.00052 -0.00003 -1.56759 D15 2.57071 -0.00001 -0.00094 -0.00002 -0.00096 2.56975 D16 0.53003 -0.00000 -0.00097 0.00009 -0.00089 0.52915 D17 1.53451 0.00007 -0.00142 -0.00008 -0.00150 1.53300 D18 -0.61041 -0.00002 -0.00182 -0.00062 -0.00244 -0.61284 D19 -2.65108 -0.00001 -0.00185 -0.00051 -0.00236 -2.65344 D20 -0.00084 0.00001 -0.00063 0.00052 -0.00011 -0.00095 D21 3.13344 -0.00001 0.00016 -0.00045 -0.00030 3.13314 D22 -0.00092 -0.00002 0.00066 -0.00091 -0.00025 -0.00117 D23 -3.13506 -0.00000 -0.00014 0.00008 -0.00006 -3.13512 D24 0.00236 0.00003 -0.00040 0.00091 0.00052 0.00287 D25 3.13456 -0.00002 -0.00036 -0.00013 -0.00050 3.13407 D26 -0.00837 0.00001 0.00115 -0.00032 0.00083 -0.00754 D27 -3.12237 -0.00004 0.00013 -0.00125 -0.00112 -3.12348 D28 0.01290 0.00004 -0.00069 0.00161 0.00092 0.01381 D29 3.14111 0.00001 -0.00050 0.00050 -0.00000 3.14111 D30 0.92556 -0.00001 -0.00322 -0.00109 -0.00431 0.92125 D31 3.04328 -0.00013 -0.00394 -0.00121 -0.00515 3.03813 D32 -1.12748 -0.00006 -0.00379 -0.00043 -0.00422 -1.13170 D33 3.05384 0.00007 -0.00286 -0.00038 -0.00324 3.05060 D34 -1.11164 -0.00005 -0.00358 -0.00050 -0.00408 -1.11572 D35 1.00079 0.00002 -0.00343 0.00028 -0.00315 0.99765 D36 -1.14056 0.00005 -0.00261 -0.00081 -0.00342 -1.14397 D37 0.97716 -0.00007 -0.00333 -0.00092 -0.00426 0.97290 D38 3.08959 -0.00000 -0.00318 -0.00014 -0.00333 3.08626 D39 -1.05239 -0.00002 -0.00102 0.00043 -0.00059 -1.05298 D40 1.07642 0.00001 -0.00183 0.00083 -0.00100 1.07542 D41 3.14025 0.00002 -0.00186 0.00130 -0.00055 3.13969 D42 3.11933 0.00005 -0.00018 -0.00009 -0.00027 3.11906 D43 -1.03505 0.00008 -0.00099 0.00031 -0.00068 -1.03573 D44 1.02878 0.00008 -0.00102 0.00079 -0.00023 1.02855 D45 1.01470 -0.00013 -0.00060 -0.00100 -0.00160 1.01310 D46 -3.13968 -0.00011 -0.00141 -0.00060 -0.00201 3.14150 D47 -1.07585 -0.00010 -0.00144 -0.00013 -0.00157 -1.07742 D48 -0.01056 -0.00010 -0.00261 -0.00001 -0.00262 -0.01318 D49 -3.13484 -0.00015 -0.00243 -0.00130 -0.00373 -3.13857 D50 2.07046 -0.00004 -0.00261 0.00022 -0.00239 2.06807 D51 -1.05382 -0.00009 -0.00243 -0.00107 -0.00350 -1.05733 D52 -2.11123 0.00005 -0.00258 0.00114 -0.00144 -2.11266 D53 1.04768 0.00001 -0.00240 -0.00015 -0.00255 1.04513 D54 1.00490 -0.00008 -0.00083 0.00144 0.00061 1.00550 D55 3.10026 -0.00009 -0.00076 0.00125 0.00049 3.10075 D56 -1.09159 -0.00010 -0.00078 0.00127 0.00048 -1.09111 D57 -1.13441 0.00013 0.00050 0.00100 0.00150 -1.13291 D58 0.96095 0.00012 0.00057 0.00081 0.00138 0.96233 D59 3.05229 0.00012 0.00054 0.00083 0.00137 3.05366 D60 3.08378 -0.00001 -0.00004 0.00091 0.00088 3.08466 D61 -1.10404 -0.00002 0.00004 0.00073 0.00076 -1.10328 D62 0.98729 -0.00002 0.00001 0.00074 0.00076 0.98805 D63 2.36906 0.00002 0.00162 -0.00154 0.00008 2.36914 D64 -0.80262 0.00008 0.00274 -0.00053 0.00221 -0.80041 D65 -1.76413 -0.00008 0.00113 -0.00189 -0.00076 -1.76488 D66 1.34737 -0.00002 0.00225 -0.00087 0.00138 1.34875 D67 0.30913 -0.00002 0.00169 -0.00210 -0.00042 0.30872 D68 -2.86256 0.00004 0.00281 -0.00109 0.00172 -2.86084 D69 -0.01141 -0.00007 -0.00009 -0.00213 -0.00222 -0.01363 D70 -3.13857 -0.00004 -0.00029 -0.00094 -0.00123 -3.13981 D71 3.10371 -0.00001 0.00024 -0.00049 -0.00026 3.10345 D72 -0.02345 0.00002 0.00003 0.00070 0.00073 -0.02272 D73 2.86803 0.00003 -0.00037 0.00141 0.00104 2.86907 D74 -0.27481 0.00003 -0.00033 0.00131 0.00098 -0.27384 D75 -0.28873 0.00000 -0.00016 0.00016 0.00000 -0.28873 D76 2.85161 0.00000 -0.00012 0.00006 -0.00006 2.85155 D77 3.13015 -0.00000 -0.00001 -0.00015 -0.00016 3.12999 D78 -0.03041 0.00000 -0.00014 0.00007 -0.00007 -0.03048 D79 -0.01021 -0.00000 -0.00005 -0.00005 -0.00010 -0.01031 D80 3.11242 0.00000 -0.00019 0.00018 -0.00001 3.11241 D81 -3.13331 0.00000 0.00005 0.00011 0.00016 -3.13315 D82 -0.00022 0.00001 0.00017 0.00007 0.00024 0.00002 D83 0.00706 0.00000 0.00009 0.00001 0.00010 0.00716 D84 3.14015 0.00001 0.00022 -0.00003 0.00018 3.14033 D85 0.00628 0.00000 0.00001 0.00006 0.00007 0.00635 D86 3.13840 0.00000 -0.00011 0.00016 0.00005 3.13844 D87 -3.11658 -0.00000 0.00014 -0.00017 -0.00003 -3.11661 D88 0.01553 -0.00000 0.00002 -0.00007 -0.00005 0.01549 D89 3.13905 -0.00001 -0.00016 0.00012 -0.00004 3.13901 D90 0.00090 -0.00000 -0.00000 -0.00002 -0.00003 0.00087 D91 0.00689 -0.00000 -0.00004 0.00002 -0.00002 0.00687 D92 -3.13126 -0.00000 0.00012 -0.00012 -0.00001 -3.13126 D93 3.14105 0.00001 0.00020 -0.00016 0.00004 3.14109 D94 0.00303 0.00000 0.00003 -0.00001 0.00002 0.00305 D95 -0.00399 0.00000 0.00004 -0.00002 0.00002 -0.00397 D96 3.14118 0.00000 -0.00012 0.00013 0.00000 3.14118 D97 -0.00005 -0.00000 -0.00008 0.00002 -0.00006 -0.00011 D98 -3.13310 -0.00001 -0.00021 0.00007 -0.00014 -3.13324 D99 3.13795 -0.00000 0.00008 -0.00012 -0.00004 3.13791 D100 0.00491 -0.00000 -0.00005 -0.00008 -0.00012 0.00478 D101 -3.12576 -0.00001 0.00018 -0.00050 -0.00032 -3.12608 D102 0.01520 -0.00002 -0.00008 -0.00044 -0.00052 0.01468 D103 -0.00053 0.00003 0.00001 0.00072 0.00073 0.00020 D104 3.14043 0.00002 -0.00025 0.00078 0.00053 3.14096 D105 -0.01312 -0.00000 -0.00064 0.00116 0.00052 -0.01261 D106 3.12578 0.00001 -0.00001 0.00026 0.00024 3.12602 D107 -3.13794 -0.00005 -0.00047 -0.00010 -0.00056 -3.13850 D108 0.00097 -0.00004 0.00016 -0.00099 -0.00083 0.00013 D109 3.14125 -0.00001 0.00000 -0.00027 -0.00027 3.14098 D110 -0.00020 -0.00001 -0.00019 0.00004 -0.00015 -0.00035 D111 0.00029 -0.00000 0.00026 -0.00033 -0.00007 0.00022 D112 -3.14116 0.00000 0.00007 -0.00002 0.00005 -3.14111 D113 -3.14091 -0.00001 0.00001 -0.00026 -0.00025 -3.14116 D114 0.00023 0.00000 -0.00010 0.00017 0.00007 0.00030 D115 0.00053 -0.00001 0.00021 -0.00057 -0.00037 0.00017 D116 -3.14151 0.00000 0.00010 -0.00014 -0.00004 -3.14156 D117 -0.00011 0.00001 -0.00004 0.00031 0.00027 0.00016 D118 -3.14104 0.00002 0.00002 0.00030 0.00032 -3.14072 D119 -3.14125 -0.00000 0.00007 -0.00012 -0.00005 -3.14130 D120 0.00101 0.00000 0.00013 -0.00014 -0.00001 0.00100 D121 3.13830 0.00002 0.00047 -0.00040 0.00007 3.13836 D122 -0.00065 0.00001 -0.00015 0.00048 0.00034 -0.00032 D123 -0.00395 0.00002 0.00041 -0.00039 0.00003 -0.00392 D124 3.14029 0.00001 -0.00020 0.00049 0.00030 3.14059 Item Value Threshold Converged? Maximum Force 0.000541 0.000002 NO RMS Force 0.000080 0.000001 NO Maximum Displacement 0.031139 0.000006 NO RMS Displacement 0.005925 0.000004 NO Predicted change in Energy=-3.837373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967307 7.965804 6.690045 2 9 0 -1.999177 10.815210 2.801484 3 9 0 2.381205 9.367198 -0.040544 4 8 0 1.080329 8.425800 4.473602 5 7 0 1.114753 11.198131 5.093900 6 7 0 2.118245 10.925326 5.952361 7 7 0 2.703819 12.607864 4.560455 8 7 0 -0.489148 7.382893 6.489991 9 7 0 3.767131 4.223271 11.975095 10 6 0 3.044578 11.795467 5.592800 11 6 0 1.481162 12.198206 4.272904 12 6 0 -0.109825 10.432496 5.115066 13 6 0 -0.056251 9.193125 4.181731 14 6 0 -1.353547 8.341980 4.377181 15 6 0 -1.367349 7.118783 3.453299 16 6 0 -1.476312 7.891776 5.806192 17 6 0 -2.186391 7.267708 8.045826 18 6 0 -0.865149 7.029985 7.767276 19 6 0 2.982593 4.702164 11.263607 20 6 0 0.123466 6.439077 8.678777 21 6 0 -0.114146 6.365930 10.058816 22 6 0 0.817261 5.794924 10.909458 23 6 0 2.016949 5.289495 10.389273 24 6 0 2.269786 5.364432 9.013424 25 6 0 1.328693 5.934726 8.171307 26 6 0 0.065658 9.647896 2.732650 27 6 0 1.181716 9.292580 1.974828 28 6 0 1.295085 9.725053 0.662813 29 6 0 0.330289 10.511374 0.053642 30 6 0 -0.787906 10.872966 0.797453 31 6 0 -0.899354 10.440291 2.108332 32 1 0 3.998679 11.848768 6.099992 33 1 0 0.834050 12.593205 3.502076 34 1 0 0.903457 7.985260 5.327672 35 1 0 -2.212222 8.977017 4.141808 36 1 0 -2.737269 7.054937 8.950795 37 1 0 -1.027891 6.774148 10.478171 38 1 0 0.626467 5.745189 11.976022 39 1 0 3.198488 4.973458 8.611753 40 1 0 1.519261 5.986575 7.105192 41 1 0 1.955606 8.679213 2.419130 42 1 0 0.453298 10.830778 -0.975045 43 1 0 -1.575429 11.486098 0.373349 44 1 0 -0.938685 11.085543 4.836765 45 1 0 -0.253715 10.107294 6.146953 46 1 0 -0.484989 6.500261 3.633265 47 1 0 -2.260544 6.515300 3.633791 48 1 0 -1.368779 7.428036 2.405230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917042 0.000000 3 F 8.710414 5.418635 0.000000 4 O 4.637626 4.241299 4.791244 0.000000 5 N 5.445992 3.885661 5.596314 2.841087 0.000000 6 N 5.930075 5.185876 6.197727 3.084093 1.348471 7 N 7.631877 5.331581 5.636949 4.486973 2.190215 8 N 2.553640 5.259855 7.404342 2.759844 4.367792 9 N 9.342963 12.683025 13.143681 9.008471 10.150597 10 C 7.212006 5.847377 6.170180 4.057775 2.080850 11 C 6.598839 4.023744 5.237415 3.798946 1.344783 12 C 4.090273 3.011442 5.824122 2.419664 1.444381 13 C 4.033881 2.882916 4.878433 1.402067 2.494664 14 C 2.845184 3.002753 5.875009 2.437227 3.842368 15 C 3.708616 3.806263 5.595888 2.956423 5.049106 16 C 1.734861 4.224704 7.158326 2.932131 4.260630 17 C 1.713275 6.334268 9.521564 4.977291 5.921118 18 C 2.540719 6.346104 8.772880 4.072035 5.332953 19 C 8.183527 11.566973 12.243693 7.974223 9.151594 20 C 3.979803 7.628809 9.470894 4.748279 6.040082 21 C 4.695609 8.718848 10.827348 6.071611 7.036387 22 C 6.069524 9.943583 11.623666 6.957799 7.943794 23 C 6.759417 10.209669 11.204527 6.760831 7.985418 24 C 6.292246 9.301786 9.899943 5.603282 7.122416 25 C 4.977452 7.983035 8.962373 4.465440 6.100790 26 C 5.262061 2.372952 3.623694 2.356690 3.013193 27 C 6.419346 3.622132 2.346500 2.646783 3.655711 28 C 7.588839 4.076091 1.342545 4.031909 4.673009 29 C 7.835555 3.615158 2.350376 4.944515 5.146963 30 C 6.922717 2.342360 3.607332 4.795101 4.710128 31 C 5.602821 1.353009 4.065866 3.683995 3.680294 32 H 7.996908 6.922621 6.817668 4.783160 3.122912 33 H 6.784269 3.417495 5.034974 4.286231 2.135165 34 H 4.103565 4.776560 5.736832 0.977136 3.228286 35 H 2.843628 2.284909 6.224458 3.354821 4.112006 36 H 2.448181 7.245583 10.601392 6.041406 6.846880 37 H 4.419420 8.729553 11.357341 6.574755 7.290605 38 H 6.766675 10.806075 12.672644 7.979848 8.794123 39 H 7.117873 9.741715 9.738333 5.790471 7.447401 40 H 4.921279 7.363222 7.951924 3.614934 5.600825 41 H 6.556275 4.510985 2.589296 2.247483 3.769134 42 H 8.869173 4.503004 2.594645 5.988726 6.115928 43 H 7.364132 2.554504 4.507327 5.764594 5.440920 44 H 4.157250 2.310864 6.145122 3.358949 2.072536 45 H 3.499216 3.839264 6.765772 2.721618 2.042437 46 H 4.201621 4.647947 5.470948 2.619940 5.173259 47 H 3.456033 4.387513 6.571141 3.939127 5.954280 48 H 4.604794 3.468049 4.878990 3.357354 5.254569 6 7 8 9 10 6 N 0.000000 7 N 2.260804 0.000000 8 N 4.431295 6.420161 0.000000 9 N 9.160223 11.243172 7.627942 0.000000 10 C 1.320804 1.357145 5.723895 9.929447 0.000000 11 C 2.201516 1.321134 5.655513 11.320291 2.085329 12 C 2.430687 3.599501 3.366658 10.032212 3.469320 13 C 3.296071 4.407024 2.965198 10.002711 4.287008 14 C 4.605237 5.890125 2.476085 10.045566 5.722570 15 C 5.734495 6.923164 3.172142 10.361847 6.775982 16 C 4.705809 6.423928 1.304238 8.888588 5.976855 17 C 6.024172 8.036120 2.305326 7.755783 7.340366 18 C 5.231465 7.357578 1.377454 6.858673 6.536369 19 C 8.227039 10.368705 6.482800 1.162349 9.081675 20 C 5.615952 7.853199 2.461071 5.389972 6.837182 21 C 6.529520 8.782633 3.729793 4.829848 7.707315 22 C 7.251648 9.501847 4.874427 3.508192 8.320715 23 C 7.173495 9.381120 5.085985 2.591294 8.147996 24 C 6.349536 8.513790 4.248955 3.509386 7.325242 25 C 5.518442 7.711031 2.868547 4.831549 6.628819 26 C 4.026348 4.366025 4.422178 11.338000 4.654727 27 C 4.400422 4.471395 5.179323 11.505982 4.777491 28 C 5.486125 5.048440 6.528798 12.819842 5.626021 29 C 6.177623 5.508202 7.203156 13.909464 6.300678 30 C 5.917899 5.418690 6.683924 13.780656 6.207600 31 C 4.910979 4.867663 5.358627 12.561068 5.434393 32 H 2.100137 2.150131 6.343243 9.629052 1.081847 33 H 3.230305 2.148585 6.150271 12.265839 3.145465 34 H 3.241902 5.019800 1.911329 8.157293 4.378626 35 H 5.082023 6.125829 3.320268 10.941260 6.138647 36 H 6.895399 8.928355 3.349203 7.711805 8.196250 37 H 6.900247 9.109186 4.070184 5.633826 8.103425 38 H 8.083545 10.315150 5.832941 3.489987 9.121329 39 H 6.607875 8.656896 4.889367 3.492593 7.461740 40 H 5.106766 7.191685 2.522278 5.646071 6.193315 41 H 4.189891 4.536451 4.922314 10.698294 4.579200 42 H 7.125303 6.234152 8.276646 14.911297 7.126146 43 H 6.714392 6.091156 7.445106 14.693268 6.977309 44 H 3.258074 3.957480 4.079811 10.963177 4.116063 45 H 2.516592 4.185311 2.755987 9.206312 3.746432 46 H 5.633491 6.952049 2.989973 9.635940 6.658590 47 H 6.633090 7.913466 3.471086 10.543416 7.737067 48 H 6.080502 6.932652 4.178643 11.323887 6.979454 11 12 13 14 15 11 C 0.000000 12 C 2.521548 0.000000 13 C 3.376753 1.552425 0.000000 14 C 4.787163 2.541963 1.563849 0.000000 15 C 5.881011 3.914528 2.559782 1.532957 0.000000 16 C 5.444536 2.966514 2.519713 1.503272 2.479010 17 C 7.210804 4.787209 4.814141 3.912371 4.667367 18 C 6.665307 4.379705 4.264929 3.667780 4.344017 19 C 10.359288 8.955686 8.919431 8.914775 9.260828 20 C 7.377169 5.357412 5.276410 4.930146 5.476326 21 C 8.368825 6.401379 6.522002 6.141813 6.765365 22 C 9.245898 7.479408 7.587694 7.339656 7.881588 23 C 9.242690 7.667522 7.620371 7.538114 7.931425 24 C 8.354335 6.822391 6.588975 6.594625 6.871789 25 C 7.379158 5.624934 5.334037 5.233037 5.561495 26 C 3.298501 2.514417 1.523652 2.534569 2.994871 27 C 3.716649 3.581701 2.532366 3.619737 3.661830 28 C 4.379939 4.721949 3.806816 4.767040 4.654891 29 C 4.687439 5.081135 4.350669 5.121969 5.094047 30 C 4.357028 4.392674 3.848444 4.420440 4.634992 31 C 3.666401 3.108675 2.562270 3.123599 3.613913 32 H 3.130216 4.455975 5.212929 6.626610 7.627056 33 H 1.081181 2.856798 3.579820 4.860484 5.900663 34 H 4.381231 2.657236 1.921759 2.474823 3.069302 35 H 4.902482 2.736005 2.167143 1.093616 2.154272 36 H 8.132100 5.746668 5.873983 4.948648 5.665970 37 H 8.615166 6.556619 6.814740 6.307632 7.041507 38 H 10.085135 8.341804 8.550165 8.270801 8.859958 39 H 8.600686 7.278245 6.929936 7.071036 7.215187 40 H 6.826981 5.136219 4.616365 4.609013 4.790692 41 H 4.005606 3.822051 2.723681 3.859816 3.813984 42 H 5.519722 6.129044 5.434509 6.172935 6.058374 43 H 5.005634 5.073652 4.697808 5.095624 5.348161 44 H 2.722429 1.091298 2.188379 2.812555 4.222903 45 H 3.300571 1.091445 2.176418 2.730945 4.174584 46 H 6.061473 4.218881 2.781393 2.167886 1.092482 47 H 6.834051 4.707886 3.511395 2.170721 1.092963 48 H 5.862157 4.237329 2.827406 2.173503 1.092743 16 17 18 19 20 16 C 0.000000 17 C 2.430974 0.000000 18 C 2.227567 1.371052 0.000000 19 C 7.735556 6.607156 5.696331 0.000000 20 C 3.594631 2.534304 1.468797 4.227625 0.000000 21 C 4.718953 3.026471 2.501226 3.716104 1.402255 22 C 5.974997 4.403567 3.772159 2.451165 2.423267 23 C 6.322924 5.203185 4.267395 1.428945 2.798680 24 C 5.541395 4.941277 3.762282 2.451533 2.423538 25 C 4.158350 3.761437 2.485111 3.717110 1.401595 26 C 3.861126 6.242344 5.750419 10.283287 6.756944 27 C 4.868955 7.231962 6.546866 10.516487 7.362426 28 C 6.123389 8.524559 7.899582 11.851326 8.742198 29 C 6.574035 8.984991 8.546888 12.901355 9.540406 30 C 5.869315 8.215385 7.959453 12.721471 9.088742 31 C 4.527911 6.853873 6.607193 11.481056 7.760581 32 H 6.761630 7.938984 7.046795 8.875206 7.136678 33 H 5.722776 7.624280 7.213087 11.275021 8.073194 34 H 2.429202 4.177368 3.161041 7.094846 3.772131 35 H 2.118841 4.261897 4.330076 9.796963 5.699182 36 H 3.489820 1.080605 2.214989 6.603139 2.938891 37 H 4.824683 2.738982 2.727799 4.581922 2.162340 38 H 6.862675 5.067215 4.646413 2.673343 3.406803 39 H 6.183972 5.880542 4.632017 2.674423 3.407094 40 H 3.780298 4.032115 2.685604 4.591673 2.151552 41 H 4.885725 7.127987 6.267318 9.751737 6.896240 42 H 7.638475 10.051843 9.623539 13.919117 10.610943 43 H 6.514964 8.776958 8.662078 13.615984 9.866043 44 H 3.380678 5.141081 5.004084 9.870574 6.121999 45 H 2.553309 3.924819 3.531166 8.115988 4.473055 46 H 2.764172 4.791079 4.185113 8.572012 5.082436 47 H 2.688685 4.476346 4.392918 9.433559 5.580430 48 H 3.434117 5.701800 5.400336 10.238928 6.523974 21 22 23 24 25 21 C 0.000000 22 C 1.384615 0.000000 23 C 2.410287 1.401893 0.000000 24 C 2.789082 2.426953 1.400894 0.000000 25 C 2.414626 2.789011 2.410268 1.385659 0.000000 26 C 8.029716 9.070308 9.023695 7.915451 6.705362 27 C 8.694562 9.601773 9.355490 8.133639 7.049336 28 C 10.077426 10.984897 10.714443 9.470890 8.411016 29 C 10.839085 11.846130 11.702056 10.513342 9.372247 30 C 10.321830 11.428723 11.447505 10.353531 9.123592 31 C 8.968119 10.098812 10.178875 9.137181 7.875530 32 H 7.915120 8.360706 8.083887 7.315994 6.811392 33 H 9.092242 10.054164 10.108259 9.202796 8.147499 34 H 5.103084 5.996777 5.841816 4.724443 3.531540 35 H 6.799315 8.068741 8.397293 7.541340 6.166886 36 H 2.929712 4.249549 5.271488 5.285104 4.288884 37 H 1.085094 2.132949 3.388680 3.873946 3.402902 38 H 2.146975 1.084635 2.158441 3.409173 3.873616 39 H 3.873825 3.409472 2.157659 1.084752 2.148060 40 H 3.396444 3.873239 3.393936 2.142825 1.084253 41 H 8.246209 9.038840 8.661243 7.387231 6.404121 42 H 11.916499 12.912541 12.739645 11.530398 10.411215 43 H 11.052590 12.211635 12.313480 11.265494 10.002990 44 H 7.086920 8.243276 8.553379 7.776238 6.541490 45 H 5.414791 6.513446 6.809140 6.089290 4.900240 46 H 6.437645 7.425385 7.305429 6.150203 4.919664 47 H 6.775713 7.932664 8.089257 7.126629 5.814528 48 H 7.828126 8.931278 8.932046 7.820859 6.538652 26 27 28 29 30 26 C 0.000000 27 C 1.395037 0.000000 28 C 2.408666 1.386098 0.000000 29 C 2.827138 2.429268 1.385721 0.000000 30 C 2.444249 2.786259 2.382160 1.390815 0.000000 31 C 1.396034 2.380319 2.723354 2.395586 1.384930 32 H 5.625965 5.611271 6.432923 7.197504 7.209751 33 H 3.139631 3.653420 4.062051 4.059494 3.592346 34 H 3.193807 3.609443 4.994113 5.875813 5.632267 35 H 2.761257 4.039084 4.996415 5.052892 4.099756 36 H 7.296929 8.308406 9.595835 10.025778 9.211642 37 H 8.333509 9.139568 10.509297 11.157165 10.515426 38 H 10.049157 10.626202 12.011455 12.843185 12.379618 39 H 8.138110 8.171350 9.454430 10.589445 10.571604 40 H 5.885351 6.112630 7.451894 8.462377 8.305866 41 H 2.146752 1.082835 2.148190 3.404998 3.869011 42 H 3.911071 3.405641 2.147978 1.084134 2.164283 43 H 3.411518 3.870155 3.380077 2.164269 1.084430 44 H 2.739130 3.987668 4.925701 4.981790 4.047710 45 H 3.459842 4.486742 5.711452 6.134557 5.430355 46 H 3.319929 3.650393 4.731969 5.437592 5.220549 47 H 4.004551 4.723833 5.636641 5.958061 5.403954 48 H 2.663192 3.188541 3.925363 4.233648 3.845764 31 32 33 34 35 31 C 0.000000 32 H 6.473630 0.000000 33 H 3.095521 4.161518 0.000000 34 H 4.431868 5.010346 4.956891 0.000000 35 H 2.828394 7.117355 4.771357 3.478119 0.000000 36 H 7.852251 8.745335 8.550747 5.219905 5.205423 37 H 9.138453 8.377746 9.273303 5.632454 6.812105 38 H 11.033739 9.118838 10.897071 7.021053 8.937437 39 H 9.432553 7.363364 9.474170 5.012315 8.079893 40 H 7.117155 6.443854 7.556422 2.744729 5.625688 41 H 3.368797 5.269627 4.213073 3.169890 4.519635 42 H 3.389597 7.978859 4.826566 6.929925 6.060001 43 H 2.135640 7.999791 4.101244 6.553324 4.571900 44 H 2.803969 5.153234 2.682728 3.639537 2.559442 45 H 4.103437 4.595410 3.789242 2.552116 3.022232 46 H 4.245109 7.402334 6.235466 2.646511 3.062069 47 H 4.425541 8.585214 6.821641 3.878262 2.514054 48 H 3.063035 7.874246 5.721407 3.743557 2.475164 36 37 38 39 40 36 H 0.000000 37 H 2.309478 0.000000 38 H 4.709793 2.457481 0.000000 39 H 6.299263 4.958657 4.304552 0.000000 40 H 4.760851 4.299447 4.957855 2.473041 0.000000 41 H 8.205120 8.802197 10.085102 7.322974 5.422165 42 H 11.088688 12.240356 13.914860 11.565075 9.481182 43 H 9.724076 11.162871 13.131199 11.535860 9.227111 44 H 6.033733 7.100813 9.051965 8.290013 6.098093 45 H 4.831817 5.519843 7.333534 6.659521 4.587156 46 H 5.801427 6.871862 8.450269 6.378438 4.041679 47 H 5.365539 6.959308 8.861191 7.547080 5.159177 48 H 6.697492 8.106550 9.920334 8.087386 5.701599 41 42 43 44 45 41 H 0.000000 42 H 4.290290 0.000000 43 H 4.952982 2.522567 0.000000 44 H 4.473511 5.981610 4.526363 0.000000 45 H 4.562585 7.193480 6.081326 1.772780 0.000000 46 H 3.489765 6.392987 6.055963 4.762254 4.402590 47 H 4.892223 6.872384 5.984037 4.907298 4.821387 48 H 3.552066 5.130777 4.543029 4.413014 4.735217 46 47 48 46 H 0.000000 47 H 1.775619 0.000000 48 H 1.774802 1.771354 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303982 0.0724801 0.0656260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9855093838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.002440 -0.000825 0.000847 Rot= 1.000000 0.000017 0.000009 -0.000069 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2272 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1507. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949865 A.U. after 8 cycles NFock= 8 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 -0.000089143 -0.000047511 -0.000014406 2 9 0.000011407 -0.000007240 0.000007908 3 9 0.000014576 -0.000006516 -0.000000691 4 8 -0.000032873 -0.000080628 0.000154811 5 7 0.000074997 0.000063318 -0.000018294 6 7 -0.000005141 -0.000070269 0.000068881 7 7 -0.000004779 0.000055353 -0.000056225 8 7 -0.000038648 -0.000043085 -0.000053835 9 7 0.000047881 0.000003123 0.000033930 10 6 -0.000115908 -0.000042530 -0.000030582 11 6 0.000054435 0.000021707 -0.000008881 12 6 -0.000007758 -0.000028735 0.000029044 13 6 0.000007173 0.000014675 -0.000004551 14 6 -0.000094550 0.000033589 0.000011758 15 6 0.000039742 0.000014766 -0.000007524 16 6 0.000176813 0.000051339 0.000008769 17 6 0.000014037 0.000063644 0.000023944 18 6 -0.000022111 -0.000017843 -0.000021964 19 6 -0.000083923 -0.000016919 -0.000062836 20 6 -0.000040003 0.000003184 0.000021243 21 6 -0.000010717 -0.000005045 0.000023763 22 6 -0.000015001 0.000004995 0.000034919 23 6 0.000024524 0.000012040 0.000011456 24 6 0.000029784 -0.000005903 -0.000023705 25 6 0.000062941 -0.000023854 -0.000013950 26 6 -0.000015890 0.000022033 0.000028619 27 6 -0.000003100 0.000009747 -0.000012725 28 6 0.000017937 -0.000008735 0.000014240 29 6 -0.000045887 0.000014412 0.000009737 30 6 0.000011081 0.000005859 -0.000030810 31 6 0.000028604 -0.000023319 0.000032429 32 1 -0.000010101 -0.000005194 -0.000002997 33 1 0.000001676 0.000005272 0.000013195 34 1 0.000033987 0.000057689 -0.000143880 35 1 -0.000016979 -0.000045227 -0.000002008 36 1 0.000011204 0.000013195 0.000009515 37 1 0.000007223 -0.000008378 0.000002657 38 1 -0.000009792 0.000004972 -0.000003006 39 1 -0.000000226 -0.000000233 -0.000008053 40 1 -0.000006800 0.000006037 0.000004874 41 1 0.000007745 -0.000005861 -0.000010500 42 1 0.000001270 0.000002271 -0.000005344 43 1 0.000001959 0.000000300 0.000005142 44 1 0.000007976 -0.000008986 0.000003162 45 1 -0.000011520 0.000010311 -0.000013363 46 1 -0.000009412 -0.000007930 -0.000001752 47 1 0.000002381 0.000013214 0.000002397 48 1 -0.000001094 0.000002893 -0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176813 RMS 0.000038441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157851 RMS 0.000022655 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.73D-06 DEPred=-3.84D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 1.7838D-01 5.0734D-02 Trust test= 9.73D-01 RLast= 1.69D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00260 0.00327 0.00337 0.00725 0.00853 Eigenvalues --- 0.00937 0.01163 0.01285 0.01564 0.01612 Eigenvalues --- 0.01801 0.01867 0.02049 0.02067 0.02079 Eigenvalues --- 0.02140 0.02148 0.02164 0.02183 0.02183 Eigenvalues --- 0.02187 0.02208 0.02213 0.02219 0.02236 Eigenvalues --- 0.02239 0.02248 0.02255 0.02264 0.02269 Eigenvalues --- 0.02365 0.02489 0.02492 0.02582 0.03012 Eigenvalues --- 0.03345 0.04507 0.04714 0.05015 0.05413 Eigenvalues --- 0.05584 0.05622 0.05853 0.05939 0.06226 Eigenvalues --- 0.06926 0.08226 0.08501 0.09600 0.12730 Eigenvalues --- 0.15489 0.15741 0.15941 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16144 0.16848 0.18313 Eigenvalues --- 0.18884 0.19478 0.21138 0.21949 0.22040 Eigenvalues --- 0.22402 0.22888 0.23193 0.23362 0.23667 Eigenvalues --- 0.23926 0.24239 0.24613 0.24950 0.24983 Eigenvalues --- 0.25005 0.25041 0.25164 0.25691 0.25941 Eigenvalues --- 0.27527 0.27650 0.29215 0.30247 0.30303 Eigenvalues --- 0.30865 0.32562 0.33516 0.34363 0.34455 Eigenvalues --- 0.34523 0.34588 0.34645 0.34793 0.35329 Eigenvalues --- 0.35419 0.35435 0.35453 0.35483 0.35493 Eigenvalues --- 0.35662 0.35822 0.35876 0.35942 0.36130 Eigenvalues --- 0.38963 0.39621 0.40963 0.41732 0.42448 Eigenvalues --- 0.42973 0.43066 0.45507 0.45921 0.46719 Eigenvalues --- 0.46764 0.46902 0.47027 0.47526 0.47746 Eigenvalues --- 0.47910 0.48132 0.48942 0.51003 0.52324 Eigenvalues --- 0.52569 0.54190 0.54504 0.56933 0.59556 Eigenvalues --- 0.63446 0.63991 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.21021080D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24860 -0.06692 0.22399 -0.11171 -0.09973 RFO-DIIS coefs: -0.00714 -0.08578 -0.07983 -0.01645 -0.00502 Iteration 1 RMS(Cart)= 0.00201793 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27841 0.00006 -0.00007 0.00025 0.00017 3.27858 R2 3.23762 0.00001 0.00001 0.00000 0.00001 3.23763 R3 2.55682 -0.00001 0.00011 -0.00006 0.00005 2.55686 R4 2.53704 0.00001 -0.00015 0.00007 -0.00008 2.53696 R5 2.64952 0.00002 -0.00018 0.00011 -0.00007 2.64945 R6 1.84652 -0.00016 -0.00010 -0.00026 -0.00036 1.84616 R7 2.54824 -0.00004 -0.00001 -0.00012 -0.00013 2.54811 R8 2.54127 0.00003 0.00010 0.00008 0.00018 2.54145 R9 2.72948 0.00001 -0.00013 0.00014 0.00001 2.72949 R10 2.49596 -0.00003 0.00003 -0.00006 -0.00004 2.49592 R11 2.56463 0.00004 -0.00004 0.00012 0.00008 2.56472 R12 2.49658 -0.00006 -0.00006 -0.00012 -0.00018 2.49640 R13 2.46465 -0.00004 0.00003 -0.00004 -0.00001 2.46464 R14 2.60301 0.00002 -0.00006 0.00008 0.00002 2.60303 R15 2.19652 0.00005 -0.00003 0.00007 0.00005 2.19657 R16 2.04439 -0.00001 0.00001 -0.00005 -0.00004 2.04436 R17 2.04314 -0.00001 0.00001 -0.00005 -0.00004 2.04310 R18 2.93366 -0.00001 0.00006 0.00004 0.00009 2.93375 R19 2.06225 -0.00001 0.00002 -0.00008 -0.00006 2.06219 R20 2.06253 -0.00001 0.00005 -0.00010 -0.00006 2.06248 R21 2.95525 0.00000 0.00005 0.00010 0.00015 2.95540 R22 2.87928 -0.00003 0.00020 -0.00014 0.00006 2.87935 R23 2.89687 -0.00001 0.00001 -0.00004 -0.00003 2.89684 R24 2.84077 -0.00002 -0.00003 -0.00003 -0.00006 2.84071 R25 2.06664 -0.00001 0.00001 -0.00009 -0.00008 2.06656 R26 2.06449 -0.00000 0.00001 -0.00000 0.00000 2.06449 R27 2.06540 -0.00001 -0.00001 -0.00006 -0.00007 2.06533 R28 2.06499 0.00000 0.00001 0.00003 0.00004 2.06502 R29 2.59091 0.00000 0.00003 -0.00000 0.00003 2.59094 R30 2.04205 -0.00000 0.00000 0.00001 0.00001 2.04206 R31 2.77562 0.00003 -0.00002 0.00010 0.00008 2.77571 R32 2.70031 -0.00004 0.00002 -0.00017 -0.00015 2.70017 R33 2.64988 0.00003 0.00000 0.00013 0.00013 2.65001 R34 2.64863 0.00006 -0.00001 0.00023 0.00022 2.64885 R35 2.61654 -0.00000 -0.00005 -0.00003 -0.00007 2.61647 R36 2.05053 -0.00001 0.00001 -0.00004 -0.00003 2.05050 R37 2.64919 0.00003 0.00003 0.00015 0.00018 2.64937 R38 2.04966 -0.00000 0.00002 -0.00000 0.00002 2.04968 R39 2.64731 0.00002 -0.00001 0.00011 0.00009 2.64740 R40 2.61852 -0.00001 -0.00003 -0.00005 -0.00007 2.61844 R41 2.04989 0.00000 0.00002 0.00002 0.00004 2.04992 R42 2.04894 -0.00001 0.00000 -0.00002 -0.00002 2.04892 R43 2.63624 0.00002 -0.00001 0.00005 0.00004 2.63628 R44 2.63812 -0.00005 0.00003 -0.00013 -0.00010 2.63802 R45 2.61935 -0.00000 0.00006 -0.00001 0.00005 2.61939 R46 2.04626 0.00000 -0.00001 0.00003 0.00002 2.04628 R47 2.61863 0.00003 -0.00000 0.00010 0.00010 2.61873 R48 2.62826 -0.00002 0.00000 -0.00007 -0.00006 2.62820 R49 2.04872 0.00001 0.00000 0.00003 0.00003 2.04875 R50 2.61714 0.00001 -0.00005 0.00005 0.00000 2.61714 R51 2.04927 -0.00000 0.00001 -0.00002 -0.00001 2.04927 A1 1.56484 -0.00002 0.00003 -0.00006 -0.00003 1.56481 A2 1.85663 0.00002 0.00033 -0.00007 0.00026 1.85689 A3 1.91383 0.00006 -0.00015 0.00036 0.00021 1.91404 A4 2.11105 -0.00008 0.00028 -0.00053 -0.00025 2.11081 A5 2.25771 0.00002 -0.00010 0.00016 0.00006 2.25777 A6 1.78783 -0.00009 0.00024 -0.00059 -0.00035 1.78748 A7 1.78474 -0.00006 0.00020 -0.00043 -0.00022 1.78452 A8 1.96008 -0.00001 -0.00006 -0.00006 -0.00012 1.95995 A9 2.01014 0.00009 -0.00026 0.00063 0.00038 2.01051 A10 2.12158 -0.00005 0.00012 -0.00036 -0.00025 2.12134 A11 2.15144 -0.00004 0.00014 -0.00027 -0.00013 2.15131 A12 1.92823 -0.00000 -0.00003 0.00002 -0.00001 1.92822 A13 2.14584 0.00000 -0.00001 -0.00001 -0.00002 2.14582 A14 2.20906 -0.00000 0.00005 -0.00002 0.00004 2.20910 A15 1.96613 -0.00003 0.00004 -0.00008 -0.00004 1.96609 A16 1.89969 0.00001 -0.00005 0.00015 0.00010 1.89979 A17 1.85831 0.00002 0.00021 0.00003 0.00024 1.85855 A18 1.92904 0.00001 -0.00019 0.00013 -0.00006 1.92898 A19 1.91249 0.00001 0.00002 -0.00009 -0.00006 1.91243 A20 1.89576 -0.00001 -0.00003 -0.00015 -0.00018 1.89558 A21 1.91744 0.00002 0.00008 0.00009 0.00017 1.91761 A22 1.92686 -0.00002 0.00000 -0.00013 -0.00013 1.92674 A23 1.87179 0.00001 0.00006 0.00004 0.00009 1.87189 A24 1.90789 0.00000 -0.00001 0.00005 0.00004 1.90793 A25 1.91374 -0.00002 -0.00004 -0.00010 -0.00014 1.91360 A26 1.92590 0.00001 -0.00009 0.00005 -0.00005 1.92585 A27 1.94597 -0.00002 -0.00002 -0.00027 -0.00030 1.94567 A28 1.92789 -0.00005 0.00008 -0.00054 -0.00046 1.92743 A29 1.88431 0.00004 -0.00011 0.00061 0.00051 1.88482 A30 1.91050 0.00004 -0.00009 0.00035 0.00026 1.91076 A31 1.90346 -0.00002 0.00007 -0.00014 -0.00007 1.90338 A32 1.89059 -0.00000 0.00008 -0.00000 0.00007 1.89067 A33 1.92326 0.00002 -0.00011 0.00018 0.00007 1.92333 A34 1.92667 -0.00002 0.00005 -0.00019 -0.00014 1.92653 A35 1.93075 -0.00000 0.00006 -0.00002 0.00004 1.93079 A36 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A37 1.89577 -0.00000 -0.00006 0.00009 0.00002 1.89579 A38 1.88976 0.00000 0.00006 -0.00005 0.00001 1.88977 A39 1.98235 0.00001 0.00003 0.00004 0.00006 1.98242 A40 2.14326 -0.00005 0.00026 -0.00025 0.00001 2.14328 A41 2.15727 0.00004 -0.00028 0.00021 -0.00007 2.15720 A42 1.92743 0.00001 -0.00009 0.00004 -0.00005 1.92738 A43 2.10666 0.00001 0.00000 0.00003 0.00003 2.10669 A44 2.24884 -0.00001 0.00008 -0.00009 -0.00001 2.24883 A45 1.98999 0.00001 0.00009 0.00005 0.00014 1.99013 A46 2.08839 0.00000 -0.00009 0.00003 -0.00007 2.08832 A47 2.20471 -0.00001 0.00000 -0.00007 -0.00007 2.20464 A48 2.11493 0.00001 0.00003 0.00001 0.00004 2.11497 A49 2.09307 -0.00001 -0.00004 -0.00007 -0.00011 2.09297 A50 2.07518 0.00000 0.00001 0.00006 0.00007 2.07525 A51 2.10848 -0.00000 -0.00000 -0.00004 -0.00004 2.10843 A52 2.09834 0.00001 -0.00001 0.00011 0.00010 2.09844 A53 2.07622 -0.00001 0.00001 -0.00007 -0.00006 2.07616 A54 2.09022 -0.00001 0.00003 -0.00010 -0.00007 2.09014 A55 2.09983 -0.00001 0.00004 -0.00011 -0.00007 2.09976 A56 2.09310 0.00002 -0.00006 0.00021 0.00015 2.09325 A57 2.09376 -0.00001 0.00001 -0.00009 -0.00007 2.09368 A58 2.09550 -0.00002 0.00004 -0.00014 -0.00009 2.09540 A59 2.09392 0.00003 -0.00006 0.00023 0.00017 2.09409 A60 2.09014 -0.00002 0.00006 -0.00018 -0.00012 2.09002 A61 2.09313 0.00002 -0.00006 0.00020 0.00014 2.09327 A62 2.09991 0.00000 0.00000 -0.00002 -0.00002 2.09989 A63 2.10839 0.00000 -0.00003 0.00003 0.00000 2.10839 A64 2.08281 -0.00001 -0.00001 -0.00001 -0.00002 2.08279 A65 2.09195 0.00001 0.00004 -0.00002 0.00002 2.09197 A66 2.09975 0.00005 -0.00002 0.00021 0.00019 2.09994 A67 2.14055 -0.00005 0.00005 -0.00018 -0.00013 2.14042 A68 2.04277 -0.00000 -0.00002 -0.00002 -0.00005 2.04273 A69 2.09458 -0.00000 0.00004 -0.00000 0.00004 2.09461 A70 2.08650 0.00001 -0.00012 0.00011 -0.00001 2.08649 A71 2.10211 -0.00001 0.00008 -0.00011 -0.00003 2.10208 A72 2.07020 -0.00001 0.00007 -0.00005 0.00002 2.07022 A73 2.07625 0.00001 -0.00001 0.00008 0.00007 2.07632 A74 2.13674 -0.00001 -0.00006 -0.00003 -0.00009 2.13665 A75 2.06257 -0.00000 0.00004 0.00002 0.00006 2.06263 A76 2.10053 -0.00000 -0.00008 0.00001 -0.00008 2.10045 A77 2.12008 0.00000 0.00004 -0.00003 0.00002 2.12010 A78 2.08252 -0.00001 -0.00001 -0.00005 -0.00006 2.08246 A79 2.11964 0.00001 0.00004 0.00002 0.00006 2.11970 A80 2.08102 -0.00000 -0.00003 0.00003 0.00000 2.08102 A81 2.08297 -0.00003 0.00004 -0.00013 -0.00009 2.08288 A82 2.05302 0.00001 -0.00006 0.00005 -0.00001 2.05302 A83 2.14718 0.00002 0.00002 0.00008 0.00010 2.14729 A84 3.14110 0.00000 -0.00002 0.00004 0.00001 3.14111 A85 3.14308 -0.00005 0.00069 -0.00199 -0.00130 3.14178 D1 -0.00013 0.00005 -0.00030 0.00197 0.00167 0.00154 D2 3.11605 0.00004 0.00008 0.00172 0.00179 3.11784 D3 0.00769 -0.00004 0.00020 -0.00189 -0.00169 0.00601 D4 -3.11170 -0.00002 0.00025 -0.00102 -0.00077 -3.11247 D5 1.26971 0.00001 0.00006 0.00042 0.00049 1.27020 D6 -0.83573 0.00001 0.00002 0.00039 0.00040 -0.83533 D7 -2.93460 -0.00000 0.00009 0.00038 0.00048 -2.93413 D8 0.00272 -0.00000 -0.00015 0.00002 -0.00013 0.00259 D9 3.11065 -0.00000 0.00076 -0.00032 0.00044 3.11109 D10 -0.00371 0.00000 0.00022 0.00001 0.00023 -0.00347 D11 -3.13535 0.00001 -0.00033 0.00041 0.00009 -3.13527 D12 -3.10797 0.00001 -0.00080 0.00041 -0.00039 -3.10836 D13 0.04358 0.00001 -0.00135 0.00081 -0.00054 0.04303 D14 -1.56759 0.00000 0.00102 0.00046 0.00148 -1.56611 D15 2.56975 0.00001 0.00126 0.00025 0.00151 2.57126 D16 0.52915 0.00001 0.00121 0.00033 0.00154 0.53069 D17 1.53300 0.00000 0.00213 0.00005 0.00218 1.53518 D18 -0.61284 0.00001 0.00238 -0.00017 0.00221 -0.61064 D19 -2.65344 0.00000 0.00232 -0.00008 0.00224 -2.65120 D20 -0.00095 0.00000 0.00004 -0.00006 -0.00001 -0.00096 D21 3.13314 0.00000 0.00006 0.00009 0.00015 3.13329 D22 -0.00117 -0.00000 0.00008 0.00007 0.00015 -0.00102 D23 -3.13512 -0.00000 0.00006 -0.00008 -0.00002 -3.13514 D24 0.00287 0.00000 -0.00018 -0.00005 -0.00022 0.00265 D25 3.13407 -0.00000 0.00039 -0.00046 -0.00007 3.13400 D26 -0.00754 -0.00003 0.00032 -0.00148 -0.00116 -0.00870 D27 -3.12348 -0.00002 -0.00008 -0.00121 -0.00128 -3.12477 D28 0.01381 -0.00000 -0.00016 -0.00003 -0.00018 0.01363 D29 3.14111 0.00001 -0.00030 0.00054 0.00024 3.14135 D30 0.92125 0.00001 0.00060 -0.00033 0.00027 0.92152 D31 3.03813 0.00000 0.00065 -0.00041 0.00024 3.03837 D32 -1.13170 0.00001 0.00050 -0.00037 0.00013 -1.13157 D33 3.05060 0.00000 0.00043 -0.00010 0.00033 3.05093 D34 -1.11572 -0.00000 0.00048 -0.00017 0.00031 -1.11541 D35 0.99765 0.00000 0.00034 -0.00014 0.00020 0.99784 D36 -1.14397 0.00000 0.00030 -0.00027 0.00003 -1.14394 D37 0.97290 -0.00001 0.00035 -0.00034 0.00001 0.97291 D38 3.08626 0.00000 0.00020 -0.00031 -0.00011 3.08616 D39 -1.05298 -0.00001 0.00035 0.00027 0.00062 -1.05236 D40 1.07542 0.00001 0.00028 0.00015 0.00043 1.07585 D41 3.13969 0.00000 0.00035 0.00021 0.00056 3.14025 D42 3.11906 -0.00002 0.00025 0.00021 0.00046 3.11952 D43 -1.03573 -0.00000 0.00018 0.00009 0.00027 -1.03546 D44 1.02855 -0.00001 0.00025 0.00015 0.00040 1.02895 D45 1.01310 -0.00000 0.00036 0.00026 0.00063 1.01372 D46 3.14150 0.00001 0.00029 0.00015 0.00044 -3.14125 D47 -1.07742 0.00001 0.00036 0.00021 0.00057 -1.07685 D48 -0.01318 -0.00000 -0.00053 0.00030 -0.00022 -0.01340 D49 -3.13857 -0.00000 -0.00071 -0.00003 -0.00075 -3.13932 D50 2.06807 0.00001 -0.00042 0.00038 -0.00004 2.06803 D51 -1.05733 0.00001 -0.00061 0.00005 -0.00056 -1.05789 D52 -2.11266 0.00001 -0.00051 0.00041 -0.00010 -2.11276 D53 1.04513 0.00000 -0.00070 0.00008 -0.00062 1.04450 D54 1.00550 -0.00001 -0.00026 0.00062 0.00037 1.00587 D55 3.10075 -0.00002 -0.00030 0.00061 0.00031 3.10106 D56 -1.09111 -0.00002 -0.00015 0.00041 0.00026 -1.09085 D57 -1.13291 0.00002 -0.00028 0.00124 0.00096 -1.13195 D58 0.96233 0.00002 -0.00032 0.00123 0.00091 0.96324 D59 3.05366 0.00001 -0.00017 0.00103 0.00086 3.05452 D60 3.08466 0.00001 -0.00036 0.00112 0.00076 3.08543 D61 -1.10328 0.00001 -0.00040 0.00112 0.00071 -1.10256 D62 0.98805 0.00000 -0.00025 0.00091 0.00066 0.98871 D63 2.36914 0.00001 -0.00232 -0.00021 -0.00253 2.36661 D64 -0.80041 -0.00000 -0.00190 -0.00050 -0.00239 -0.80281 D65 -1.76488 -0.00001 -0.00235 -0.00068 -0.00303 -1.76791 D66 1.34875 -0.00002 -0.00193 -0.00096 -0.00289 1.34585 D67 0.30872 -0.00001 -0.00228 -0.00065 -0.00293 0.30579 D68 -2.86084 -0.00002 -0.00186 -0.00093 -0.00279 -2.86363 D69 -0.01363 0.00004 -0.00008 0.00150 0.00143 -0.01221 D70 -3.13981 0.00003 0.00008 0.00089 0.00097 -3.13884 D71 3.10345 0.00001 -0.00013 0.00055 0.00041 3.10387 D72 -0.02272 0.00000 0.00003 -0.00007 -0.00004 -0.02276 D73 2.86907 0.00001 0.00062 0.00060 0.00122 2.87029 D74 -0.27384 0.00001 0.00053 0.00075 0.00128 -0.27255 D75 -0.28873 0.00002 0.00046 0.00125 0.00171 -0.28703 D76 2.85155 0.00002 0.00037 0.00140 0.00177 2.85332 D77 3.12999 0.00000 -0.00011 0.00007 -0.00004 3.12995 D78 -0.03048 0.00000 -0.00010 0.00021 0.00011 -0.03036 D79 -0.01031 -0.00000 -0.00002 -0.00007 -0.00010 -0.01040 D80 3.11241 0.00000 -0.00001 0.00006 0.00005 3.11247 D81 -3.13315 -0.00000 0.00010 -0.00008 0.00001 -3.13314 D82 0.00002 0.00000 0.00012 -0.00004 0.00007 0.00009 D83 0.00716 0.00000 0.00001 0.00006 0.00007 0.00723 D84 3.14033 0.00000 0.00003 0.00010 0.00013 3.14046 D85 0.00635 -0.00000 0.00001 0.00001 0.00003 0.00637 D86 3.13844 0.00000 0.00004 0.00007 0.00011 3.13855 D87 -3.11661 -0.00000 -0.00000 -0.00012 -0.00012 -3.11673 D88 0.01549 -0.00000 0.00002 -0.00006 -0.00004 0.01545 D89 3.13901 0.00000 0.00005 0.00008 0.00013 3.13914 D90 0.00087 0.00000 0.00001 0.00006 0.00007 0.00094 D91 0.00687 0.00000 0.00003 0.00003 0.00005 0.00692 D92 -3.13126 0.00000 -0.00002 0.00000 -0.00001 -3.13128 D93 3.14109 -0.00000 -0.00006 -0.00010 -0.00016 3.14093 D94 0.00305 -0.00000 -0.00007 -0.00002 -0.00009 0.00295 D95 -0.00397 -0.00000 -0.00002 -0.00007 -0.00009 -0.00406 D96 3.14118 -0.00000 -0.00003 0.00000 -0.00003 3.14115 D97 -0.00011 0.00000 0.00001 0.00001 0.00002 -0.00009 D98 -3.13324 -0.00000 -0.00001 -0.00003 -0.00004 -3.13328 D99 3.13791 -0.00000 0.00002 -0.00006 -0.00004 3.13787 D100 0.00478 -0.00000 -0.00000 -0.00010 -0.00010 0.00468 D101 -3.12608 -0.00000 -0.00013 -0.00017 -0.00029 -3.12638 D102 0.01468 0.00000 -0.00025 0.00004 -0.00021 0.01447 D103 0.00020 -0.00000 0.00005 0.00015 0.00020 0.00040 D104 3.14096 0.00000 -0.00007 0.00035 0.00028 3.14124 D105 -0.01261 0.00000 0.00011 0.00029 0.00039 -0.01221 D106 3.12602 0.00000 0.00010 0.00017 0.00026 3.12629 D107 -3.13850 0.00000 -0.00008 -0.00004 -0.00012 -3.13862 D108 0.00013 0.00000 -0.00009 -0.00016 -0.00024 -0.00011 D109 3.14098 0.00000 -0.00000 -0.00002 -0.00002 3.14096 D110 -0.00035 -0.00000 0.00003 -0.00010 -0.00007 -0.00042 D111 0.00022 -0.00000 0.00012 -0.00022 -0.00010 0.00012 D112 -3.14111 -0.00000 0.00016 -0.00031 -0.00015 -3.14126 D113 -3.14116 0.00000 -0.00005 -0.00003 -0.00008 -3.14125 D114 0.00030 -0.00000 0.00001 -0.00004 -0.00003 0.00027 D115 0.00017 0.00000 -0.00009 0.00005 -0.00003 0.00013 D116 -3.14156 0.00000 -0.00003 0.00005 0.00002 -3.14154 D117 0.00016 -0.00000 0.00005 -0.00006 -0.00000 0.00016 D118 -3.14072 -0.00000 0.00008 -0.00005 0.00003 -3.14069 D119 -3.14130 -0.00000 -0.00001 -0.00005 -0.00006 -3.14136 D120 0.00100 -0.00000 0.00002 -0.00004 -0.00002 0.00098 D121 3.13836 0.00000 0.00002 -0.00000 0.00002 3.13838 D122 -0.00032 -0.00000 0.00003 0.00012 0.00015 -0.00017 D123 -0.00392 0.00000 -0.00001 -0.00001 -0.00001 -0.00394 D124 3.14059 -0.00000 0.00000 0.00011 0.00011 3.14070 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.014629 0.000006 NO RMS Displacement 0.002018 0.000004 NO Predicted change in Energy=-6.017356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966257 7.968902 6.690763 2 9 0 -1.999617 10.813303 2.801138 3 9 0 2.382083 9.368283 -0.040335 4 8 0 1.080637 8.425846 4.473956 5 7 0 1.113879 11.198596 5.093873 6 7 0 2.117804 10.925036 5.951482 7 7 0 2.701626 12.610245 4.561598 8 7 0 -0.489166 7.381391 6.489321 9 7 0 3.766254 4.220701 11.974070 10 6 0 3.043214 11.796407 5.592592 11 6 0 1.479124 12.200316 4.274208 12 6 0 -0.110350 10.432391 5.114950 13 6 0 -0.055997 9.192897 4.181742 14 6 0 -1.353111 8.341233 4.376768 15 6 0 -1.365384 7.117735 3.453292 16 6 0 -1.475868 7.891758 5.805975 17 6 0 -2.185041 7.272586 8.047295 18 6 0 -0.864733 7.031109 7.767465 19 6 0 2.981498 4.699429 11.262668 20 6 0 0.123532 6.439264 8.678809 21 6 0 -0.113425 6.367207 10.059089 22 6 0 0.817623 5.795285 10.909445 23 6 0 2.016320 5.287844 10.388677 24 6 0 2.268616 5.361740 9.012622 25 6 0 1.327852 5.932947 8.170821 26 6 0 0.066129 9.647763 2.732673 27 6 0 1.182492 9.293104 1.974952 28 6 0 1.295693 9.725471 0.662861 29 6 0 0.330286 10.511023 0.053543 30 6 0 -0.788236 10.871843 0.797176 31 6 0 -0.899427 10.439187 2.108085 32 1 0 3.997546 11.849451 6.099334 33 1 0 0.831285 12.596046 3.504396 34 1 0 0.903687 7.984903 5.327582 35 1 0 -2.212227 8.975355 4.140724 36 1 0 -2.735296 7.062678 8.953319 37 1 0 -1.026349 6.776839 10.478813 38 1 0 0.627281 5.746326 11.976134 39 1 0 3.196527 4.969241 8.610556 40 1 0 1.517863 5.984097 7.104583 41 1 0 1.956740 8.680252 2.419365 42 1 0 0.453160 10.830359 -0.975197 43 1 0 -1.576219 11.484301 0.372965 44 1 0 -0.939514 11.084902 4.836432 45 1 0 -0.254496 10.107194 6.146773 46 1 0 -0.482981 6.499599 3.634375 47 1 0 -2.258509 6.514025 3.633150 48 1 0 -1.365908 7.426598 2.405087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914691 0.000000 3 F 8.710378 5.418611 0.000000 4 O 4.636850 4.241018 4.791741 0.000000 5 N 5.443206 3.885736 5.596291 2.841398 0.000000 6 N 5.927304 5.185586 6.196385 3.082977 1.348404 7 N 7.628912 5.331971 5.638281 4.488260 2.190208 8 N 2.553767 5.259484 7.404608 2.759866 4.368991 9 N 9.342861 12.682679 13.143799 9.008190 10.152006 10 C 7.208988 5.847124 6.169501 4.057553 2.080488 11 C 6.595909 4.024349 5.239373 3.800699 1.344878 12 C 4.087562 3.011337 5.824218 2.419823 1.444386 13 C 4.032736 2.882610 4.878620 1.402031 2.494679 14 C 2.845248 3.001951 5.875144 2.437157 3.842500 15 C 3.710592 3.805887 5.595884 2.955660 5.048928 16 C 1.734952 4.223598 7.158440 2.931764 4.260171 17 C 1.713282 6.331921 9.521572 4.976285 5.917697 18 C 2.540698 6.344869 8.773024 4.071481 5.332068 19 C 8.183371 11.566696 12.243994 7.974088 9.153208 20 C 3.979813 7.628040 9.471202 4.747983 6.040181 21 C 4.695711 8.717990 10.827391 6.071037 7.035764 22 C 6.069567 9.942937 11.623749 6.957338 7.943829 23 C 6.759342 10.209270 11.204823 6.760657 7.986635 24 C 6.292235 9.301606 9.900571 5.603528 7.124528 25 C 4.977455 7.982695 8.963036 4.465699 6.102495 26 C 5.261217 2.372863 3.623718 2.356771 3.012993 27 C 6.419073 3.622072 2.346498 2.647174 3.655582 28 C 7.588502 4.076111 1.342502 4.032335 4.673010 29 C 7.834683 3.615120 2.350434 4.944799 5.147008 30 C 6.921358 2.342377 3.607360 4.795237 4.710245 31 C 5.601342 1.353034 4.065816 3.683958 3.680358 32 H 7.993935 6.922258 6.816264 4.782393 3.122514 33 H 6.781204 3.418589 5.038705 4.288682 2.135220 34 H 4.103046 4.776185 5.737066 0.976944 3.229028 35 H 2.843274 2.284238 6.224414 3.354989 4.112697 36 H 2.448213 7.242772 10.601378 6.040221 6.842317 37 H 4.419681 8.728516 11.357177 6.573958 7.289039 38 H 6.766720 10.805341 12.672546 7.979225 8.793721 39 H 7.117828 9.741782 9.739241 5.791077 7.450459 40 H 4.921182 7.362984 7.952952 3.615730 5.603316 41 H 6.556428 4.510921 2.589291 2.248027 3.769013 42 H 8.868330 4.503011 2.594683 5.989047 6.116025 43 H 7.362391 2.554511 4.507383 5.764647 5.441068 44 H 4.153996 2.310845 6.145132 3.359014 2.072590 45 H 3.495978 3.838920 6.765933 2.721732 2.042598 46 H 4.203215 4.647850 5.471877 2.619203 5.173071 47 H 3.459273 4.386691 6.570874 3.938516 5.954151 48 H 4.606759 3.468171 4.878286 3.356232 5.254225 6 7 8 9 10 6 N 0.000000 7 N 2.261096 0.000000 8 N 4.432041 6.421696 0.000000 9 N 9.161717 11.245560 7.627649 0.000000 10 C 1.320785 1.357189 5.724875 9.931635 0.000000 11 C 2.201703 1.321040 5.657113 11.322239 2.085103 12 C 2.430464 3.599508 3.367639 10.032979 3.468955 13 C 3.295102 4.407612 2.965486 10.002635 4.286475 14 C 4.604673 5.890630 2.476000 10.045182 5.722249 15 C 5.733157 6.923625 3.170921 10.360027 6.775124 16 C 4.704937 6.423710 1.304231 8.888302 5.976112 17 C 6.020573 8.032447 2.305453 7.755738 7.336564 18 C 5.230296 7.356852 1.377462 6.858568 6.535304 19 C 8.228782 10.371291 6.482536 1.162374 9.084089 20 C 5.615833 7.853597 2.461069 5.389823 6.837269 21 C 6.528754 8.781939 3.730013 4.829756 7.706503 22 C 7.251636 9.502016 4.874518 3.508157 8.320796 23 C 7.174743 9.383072 5.085801 2.591242 8.149744 24 C 6.351660 8.517038 4.248694 3.509282 7.328134 25 C 5.520004 7.713628 2.868272 4.831387 6.630980 26 C 4.025112 4.366591 4.422352 11.337872 4.653906 27 C 4.398955 4.472352 5.179635 11.505975 4.776624 28 C 5.484919 5.049626 6.529018 12.819892 5.625376 29 C 6.176755 5.509315 7.203147 13.909457 6.300258 30 C 5.917327 5.419599 6.683802 13.780567 6.207321 31 C 4.910339 4.868347 5.358513 12.560884 5.433991 32 H 2.099960 2.150080 6.343992 9.631399 1.081827 33 H 3.230424 2.148501 6.151910 12.267674 3.145253 34 H 3.241560 5.021265 1.911519 8.157163 4.378968 35 H 5.082250 6.126623 3.320477 10.941219 6.138885 36 H 6.890676 8.923163 3.349323 7.711804 8.191084 37 H 6.898548 9.107132 4.070638 5.633709 8.101393 38 H 8.083138 10.314632 5.833096 3.490085 9.120845 39 H 6.611037 8.661635 4.889012 3.492582 7.466043 40 H 5.109056 7.195408 2.521734 5.645948 6.196431 41 H 4.188179 4.537495 4.922808 10.698333 4.578233 42 H 7.124527 6.235359 8.276617 14.911327 7.125832 43 H 6.714047 6.091991 7.444821 14.693112 6.977182 44 H 3.258234 3.957286 4.080545 10.963913 4.115840 45 H 2.516906 4.185296 2.757248 9.207314 3.746392 46 H 5.631834 6.952802 2.988028 9.633269 6.657690 47 H 6.632028 7.913839 3.469958 10.541729 7.736358 48 H 6.078835 6.932934 4.177521 11.321762 6.978235 11 12 13 14 15 11 C 0.000000 12 C 2.521673 0.000000 13 C 3.377827 1.552475 0.000000 14 C 4.787964 2.542107 1.563929 0.000000 15 C 5.881986 3.914481 2.559576 1.532940 0.000000 16 C 5.444443 2.965969 2.519351 1.503239 2.479200 17 C 7.207275 4.784073 4.812788 3.912401 4.669119 18 C 6.664624 4.378772 4.264363 3.667665 4.343989 19 C 10.361419 8.956607 8.919481 8.914438 9.259047 20 C 7.377523 5.357317 5.276204 4.930062 5.475693 21 C 8.368167 6.400800 6.521582 6.141854 6.765149 22 C 9.245993 7.479308 7.587422 7.339605 7.880902 23 C 9.244327 7.668199 7.620366 7.537857 7.929942 24 C 8.357152 6.823695 6.589309 6.594348 6.869907 25 C 7.381489 5.625990 5.334328 5.232804 5.559884 26 C 3.299759 2.514364 1.523685 2.534623 2.994923 27 C 3.718394 3.581760 2.532552 3.619954 3.661884 28 C 4.381818 4.722054 3.806997 4.767116 4.654904 29 C 4.689088 5.081160 4.350712 5.121727 5.093917 30 C 4.358384 4.392701 3.848418 4.420017 4.634801 31 C 3.667584 3.108686 2.562161 3.123166 3.613689 32 H 3.129958 4.455544 5.212068 6.626036 7.625726 33 H 1.081161 2.856916 3.581549 4.861693 5.902530 34 H 4.382970 2.657758 1.921768 2.474704 3.068164 35 H 4.903495 2.736778 2.167564 1.093576 2.154172 36 H 8.127161 5.742681 5.872344 4.948733 5.668332 37 H 8.613282 6.555390 6.814105 6.307856 7.041952 38 H 10.084606 8.341411 8.549752 8.270783 8.859475 39 H 8.604756 7.280158 6.930553 7.070679 7.212796 40 H 6.830366 5.137804 4.616972 4.608639 4.788546 41 H 4.007419 3.822176 2.723946 3.860243 3.814049 42 H 5.521380 6.129096 5.434569 6.172673 6.058234 43 H 5.006745 5.073629 4.697700 5.095007 5.347875 44 H 2.722142 1.091264 2.188357 2.812485 4.222896 45 H 3.300469 1.091416 2.176394 2.731024 4.174419 46 H 6.062789 4.218744 2.781326 2.167923 1.092483 47 H 6.834820 4.707856 3.511177 2.170576 1.092926 48 H 5.863122 4.237284 2.827044 2.173533 1.092763 16 17 18 19 20 16 C 0.000000 17 C 2.431012 0.000000 18 C 2.227476 1.371068 0.000000 19 C 7.735282 6.607034 5.696198 0.000000 20 C 3.594579 2.534314 1.468842 4.227449 0.000000 21 C 4.719057 3.026322 2.501354 3.715997 1.402325 22 C 5.975008 4.403444 3.772217 2.451127 2.423265 23 C 6.322729 5.203143 4.267340 1.428868 2.798582 24 C 5.541186 4.941483 3.762325 2.451441 2.423608 25 C 4.158159 3.761690 2.485173 3.716939 1.401711 26 C 3.860892 6.241349 5.750001 10.283297 6.756795 27 C 4.869023 7.231606 6.546829 10.516651 7.362574 28 C 6.123372 8.524203 7.899522 11.851539 8.742342 29 C 6.573675 8.984120 8.546489 12.901474 9.540292 30 C 5.868714 8.214008 7.958770 12.721482 9.088410 31 C 4.527258 6.852327 6.606420 11.480976 7.760170 32 H 6.760744 7.935151 7.045626 8.877792 7.136651 33 H 5.722810 7.620721 7.212404 11.277002 8.073502 34 H 2.428955 4.176659 3.160707 7.094849 3.772050 35 H 2.118836 4.261627 4.330022 9.796960 5.699275 36 H 3.489887 1.080612 2.215006 6.603013 2.938861 37 H 4.824990 2.738725 2.728036 4.581801 2.162452 38 H 6.862724 5.066991 4.646468 2.673456 3.406799 39 H 6.183693 5.880811 4.632056 2.674460 3.407187 40 H 3.779945 4.032420 2.685594 4.591544 2.151632 41 H 4.886066 7.128076 6.267580 9.751979 6.896616 42 H 7.638116 10.051031 9.623164 13.919273 10.610853 43 H 6.514141 8.775224 8.661164 13.615907 9.865525 44 H 3.379920 5.137581 5.002978 9.871430 6.121754 45 H 2.552656 3.920969 3.530062 8.117141 4.473011 46 H 2.764014 4.792534 4.184575 8.569369 5.081122 47 H 2.689208 4.479452 4.393467 9.431860 5.580177 48 H 3.434312 5.703438 5.400249 10.236901 6.523254 21 22 23 24 25 21 C 0.000000 22 C 1.384576 0.000000 23 C 2.410283 1.401988 0.000000 24 C 2.789296 2.427196 1.400943 0.000000 25 C 2.414833 2.789149 2.410193 1.385621 0.000000 26 C 8.029362 9.070057 9.023665 7.915725 6.705613 27 C 8.694455 9.601721 9.355648 8.134131 7.049863 28 C 10.077334 10.984872 10.714632 9.471391 8.411524 29 C 10.838775 11.845940 11.702107 10.513674 9.372519 30 C 10.321344 11.428395 11.447421 10.353701 9.123659 31 C 8.967569 10.098418 10.178709 9.137265 7.875515 32 H 7.914212 8.360742 8.085691 7.318937 6.813468 33 H 9.091476 10.054119 10.109770 9.205524 8.149785 34 H 5.102805 5.996585 5.841811 4.724779 3.531918 35 H 6.799593 8.068979 8.397337 7.541324 6.166854 36 H 2.929269 4.249229 5.271446 5.285437 4.289262 37 H 1.085079 2.132867 3.388666 3.874147 3.403122 38 H 2.146904 1.084644 2.158623 3.409441 3.873763 39 H 3.874060 3.409755 2.157803 1.084773 2.148033 40 H 3.396613 3.873366 3.393892 2.142795 1.084243 41 H 8.246281 9.038921 8.661519 7.387884 6.404875 42 H 11.916217 12.912379 12.739724 11.530750 10.411502 43 H 11.051942 12.211175 12.313281 11.265531 10.002885 44 H 7.086270 8.243123 8.553962 7.777355 6.542304 45 H 5.414207 6.513452 6.810029 6.090856 4.901524 46 H 6.436696 7.423899 7.303112 6.147483 4.917270 47 H 6.776108 7.932443 8.087943 7.124700 5.812924 48 H 7.827820 8.930459 8.930366 7.818754 6.536896 26 27 28 29 30 26 C 0.000000 27 C 1.395060 0.000000 28 C 2.408733 1.386124 0.000000 29 C 2.827143 2.429278 1.385775 0.000000 30 C 2.444271 2.786277 2.382220 1.390781 0.000000 31 C 1.395981 2.380256 2.723347 2.395516 1.384932 32 H 5.624755 5.609810 6.431682 7.196650 7.209182 33 H 3.142196 3.656771 4.065735 4.062844 3.595103 34 H 3.193768 3.609605 4.994284 5.875845 5.632193 35 H 2.761457 4.039263 4.996370 5.052493 4.099235 36 H 7.295689 8.307916 9.595366 10.024714 9.209964 37 H 8.332970 9.139268 10.509007 11.156650 10.514744 38 H 10.048764 10.625984 12.011266 12.842846 12.379164 39 H 8.138640 8.172109 9.455197 10.590050 10.572036 40 H 5.885879 6.113519 7.452720 8.462893 8.306114 41 H 2.146776 1.082843 2.148202 3.405024 3.869038 42 H 3.911091 3.405651 2.147993 1.084150 2.164276 43 H 3.411510 3.870167 3.380148 2.164268 1.084425 44 H 2.739067 3.987671 4.925739 4.981741 4.047698 45 H 3.459762 4.486844 5.711575 6.134533 5.430262 46 H 3.320470 3.651185 4.732846 5.438316 5.221053 47 H 4.004386 4.723705 5.636343 5.957469 5.403242 48 H 2.663009 3.187977 3.924830 4.233262 3.845620 31 32 33 34 35 31 C 0.000000 32 H 6.472964 0.000000 33 H 3.097917 4.161288 0.000000 34 H 4.431692 5.010219 4.959021 0.000000 35 H 2.828050 7.117433 4.772555 3.478297 0.000000 36 H 7.850380 8.740114 8.545726 5.219068 5.205095 37 H 9.137724 8.375604 9.271272 5.632019 6.812573 38 H 11.033230 9.118311 10.896359 7.020745 8.937733 39 H 9.432883 7.367846 9.478154 5.012908 8.079788 40 H 7.117311 6.446839 7.559803 2.745573 5.625447 41 H 3.368744 5.267911 4.216323 3.170198 4.520005 42 H 3.389563 7.978108 4.829843 6.929980 6.059536 43 H 2.135638 7.999468 4.103402 6.553163 4.571140 44 H 2.804002 5.153059 2.682090 3.639864 2.560077 45 H 4.103310 4.595386 3.788860 2.552760 3.022912 46 H 4.245391 7.400815 6.237857 2.644981 3.062034 47 H 4.424910 8.584116 6.823077 3.877379 2.513547 48 H 3.062925 7.872466 5.723577 3.742158 2.475347 36 37 38 39 40 36 H 0.000000 37 H 2.308536 0.000000 38 H 4.709258 2.457319 0.000000 39 H 6.299722 4.958878 4.304882 0.000000 40 H 4.761358 4.299637 4.957991 2.473014 0.000000 41 H 8.205139 8.802074 10.084999 7.323901 5.423388 42 H 11.087701 12.239866 13.914549 11.565700 9.481703 43 H 9.721969 11.162021 13.130624 11.536161 9.227148 44 H 6.029252 7.099536 9.051551 8.291692 6.099297 45 H 4.827023 5.518478 7.333223 6.661708 4.588964 46 H 5.803546 6.871567 8.448967 6.375198 4.038745 47 H 5.369594 6.960631 8.861293 7.544425 5.156807 48 H 6.699776 8.106944 9.919730 8.084693 5.699316 41 42 43 44 45 41 H 0.000000 42 H 4.290310 0.000000 43 H 4.953003 2.522609 0.000000 44 H 4.473571 5.981585 4.526306 0.000000 45 H 4.562817 7.193483 6.081137 1.772612 0.000000 46 H 3.490521 6.393747 6.056337 4.762180 4.402169 47 H 4.892253 6.871735 5.983140 4.907193 4.821331 48 H 3.551315 5.130391 4.542984 4.413211 4.735086 46 47 48 46 H 0.000000 47 H 1.775587 0.000000 48 H 1.774834 1.771345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304281 0.0724703 0.0656360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0289352247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.001138 0.000732 -0.000800 Rot= 1.000000 -0.000025 -0.000006 0.000030 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1351 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2250 200. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949903 A.U. after 8 cycles NFock= 8 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 -0.000011531 0.000083676 0.000023117 2 9 0.000014339 0.000004563 -0.000010727 3 9 0.000032175 -0.000009464 -0.000018026 4 8 0.000013311 0.000015730 -0.000009727 5 7 -0.000098389 0.000064107 -0.000048039 6 7 0.000030144 0.000056520 -0.000029231 7 7 0.000024444 0.000002735 0.000048425 8 7 -0.000066302 0.000030584 0.000002854 9 7 -0.000007857 -0.000019851 -0.000003079 10 6 0.000085749 -0.000025082 0.000034868 11 6 -0.000049401 -0.000091934 -0.000000208 12 6 0.000002334 -0.000070957 -0.000019660 13 6 -0.000035641 0.000071086 -0.000038324 14 6 -0.000028636 -0.000029443 0.000003176 15 6 0.000033557 0.000006853 -0.000002783 16 6 0.000078265 -0.000060915 -0.000032669 17 6 -0.000005372 -0.000052700 -0.000045108 18 6 0.000026203 0.000009959 0.000049069 19 6 0.000029723 0.000025959 0.000016569 20 6 0.000005647 0.000005071 0.000012188 21 6 0.000003461 -0.000005603 -0.000056959 22 6 0.000051560 -0.000025598 -0.000009799 23 6 -0.000036787 -0.000003482 0.000003170 24 6 0.000000608 -0.000011895 0.000030393 25 6 -0.000036182 0.000023803 0.000013388 26 6 -0.000002004 -0.000033162 0.000021885 27 6 0.000006360 0.000009682 -0.000005122 28 6 -0.000047610 0.000014570 0.000056788 29 6 0.000008354 -0.000009872 -0.000016375 30 6 0.000006552 -0.000000999 -0.000013251 31 6 -0.000004365 0.000022393 0.000048015 32 1 0.000011896 0.000007370 0.000001590 33 1 -0.000014683 0.000003243 0.000001011 34 1 -0.000000290 -0.000011616 -0.000004287 35 1 -0.000000008 -0.000008594 0.000002595 36 1 0.000007904 -0.000003687 -0.000005917 37 1 -0.000001139 -0.000003106 -0.000002609 38 1 0.000008678 -0.000003522 -0.000008507 39 1 -0.000010682 0.000002265 0.000011477 40 1 -0.000012224 0.000007001 -0.000001958 41 1 0.000007651 -0.000002556 -0.000008885 42 1 -0.000002168 0.000002096 0.000003624 43 1 0.000001302 0.000001082 0.000001578 44 1 0.000002116 0.000011451 -0.000014652 45 1 0.000009941 0.000010461 0.000015700 46 1 -0.000012991 -0.000001997 -0.000006463 47 1 -0.000016680 -0.000008974 0.000000466 48 1 -0.000001332 0.000002750 0.000010420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098389 RMS 0.000029124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083269 RMS 0.000017741 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= -3.78D-07 DEPred=-6.02D-07 R= 6.28D-01 Trust test= 6.28D-01 RLast= 1.03D-02 DXMaxT set to 1.06D-01 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00307 0.00341 0.00710 0.00842 Eigenvalues --- 0.00943 0.01138 0.01284 0.01589 0.01625 Eigenvalues --- 0.01802 0.01871 0.02048 0.02070 0.02079 Eigenvalues --- 0.02140 0.02146 0.02164 0.02183 0.02183 Eigenvalues --- 0.02189 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02255 0.02263 0.02268 0.02272 Eigenvalues --- 0.02397 0.02484 0.02503 0.02660 0.03097 Eigenvalues --- 0.04136 0.04505 0.04732 0.05130 0.05418 Eigenvalues --- 0.05579 0.05627 0.05854 0.05957 0.06285 Eigenvalues --- 0.06889 0.08248 0.08514 0.09619 0.12736 Eigenvalues --- 0.15492 0.15720 0.15807 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16006 0.16025 0.16188 0.16781 0.18230 Eigenvalues --- 0.18876 0.19477 0.21026 0.22005 0.22060 Eigenvalues --- 0.22368 0.22839 0.22894 0.23410 0.23660 Eigenvalues --- 0.23928 0.24606 0.24894 0.24927 0.24982 Eigenvalues --- 0.25029 0.25080 0.25277 0.25714 0.26047 Eigenvalues --- 0.27553 0.27813 0.29283 0.30080 0.30691 Eigenvalues --- 0.31350 0.32929 0.33604 0.34358 0.34464 Eigenvalues --- 0.34528 0.34591 0.34710 0.34787 0.35327 Eigenvalues --- 0.35419 0.35451 0.35482 0.35485 0.35506 Eigenvalues --- 0.35662 0.35827 0.35874 0.35985 0.36191 Eigenvalues --- 0.38989 0.39894 0.41002 0.41724 0.42449 Eigenvalues --- 0.42988 0.43178 0.45501 0.46376 0.46707 Eigenvalues --- 0.46867 0.46954 0.47258 0.47516 0.47694 Eigenvalues --- 0.47997 0.48162 0.50290 0.50942 0.52224 Eigenvalues --- 0.53055 0.53900 0.54413 0.56768 0.60024 Eigenvalues --- 0.63424 0.65903 1.26303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.20591763D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88054 0.50348 -0.14253 -0.54474 0.14499 RFO-DIIS coefs: 0.45524 -0.07337 -0.16398 -0.05591 -0.00372 Iteration 1 RMS(Cart)= 0.00204521 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27858 0.00002 0.00001 0.00006 0.00007 3.27866 R2 3.23763 0.00001 0.00004 -0.00001 0.00003 3.23766 R3 2.55686 -0.00002 0.00009 -0.00009 -0.00001 2.55686 R4 2.53696 0.00004 -0.00008 0.00014 0.00005 2.53701 R5 2.64945 0.00001 -0.00028 0.00028 -0.00000 2.64945 R6 1.84616 0.00000 -0.00022 0.00009 -0.00014 1.84602 R7 2.54811 0.00006 0.00007 -0.00002 0.00005 2.54816 R8 2.54145 -0.00007 0.00002 -0.00007 -0.00006 2.54139 R9 2.72949 -0.00000 -0.00013 0.00013 0.00000 2.72949 R10 2.49592 -0.00000 0.00002 -0.00003 -0.00001 2.49591 R11 2.56472 -0.00001 -0.00007 0.00007 0.00000 2.56472 R12 2.49640 0.00008 0.00001 0.00004 0.00005 2.49646 R13 2.46464 -0.00003 -0.00004 -0.00001 -0.00005 2.46458 R14 2.60303 0.00001 0.00000 0.00002 0.00002 2.60304 R15 2.19657 0.00000 -0.00005 0.00005 0.00000 2.19657 R16 2.04436 0.00001 0.00003 -0.00001 0.00001 2.04437 R17 2.04310 0.00001 0.00003 -0.00001 0.00001 2.04311 R18 2.93375 -0.00003 -0.00007 -0.00003 -0.00011 2.93365 R19 2.06219 0.00001 0.00007 -0.00006 0.00001 2.06220 R20 2.06248 0.00001 0.00007 -0.00004 0.00002 2.06250 R21 2.95540 0.00002 -0.00020 0.00018 -0.00002 2.95538 R22 2.87935 -0.00006 0.00002 -0.00016 -0.00014 2.87921 R23 2.89684 0.00000 -0.00003 0.00002 -0.00001 2.89683 R24 2.84071 -0.00000 0.00005 -0.00010 -0.00005 2.84066 R25 2.06656 -0.00001 0.00006 -0.00006 0.00000 2.06656 R26 2.06449 -0.00001 0.00000 -0.00002 -0.00002 2.06447 R27 2.06533 0.00002 0.00002 0.00002 0.00003 2.06536 R28 2.06502 -0.00001 0.00002 -0.00003 -0.00001 2.06501 R29 2.59094 -0.00001 -0.00000 0.00000 -0.00000 2.59094 R30 2.04206 -0.00001 0.00001 -0.00002 -0.00002 2.04204 R31 2.77571 0.00000 -0.00004 0.00007 0.00003 2.77574 R32 2.70017 0.00002 0.00009 -0.00006 0.00003 2.70020 R33 2.65001 -0.00004 -0.00006 0.00001 -0.00005 2.64996 R34 2.64885 -0.00005 -0.00007 0.00002 -0.00005 2.64880 R35 2.61647 0.00003 -0.00003 0.00007 0.00004 2.61651 R36 2.05050 -0.00000 0.00003 -0.00003 -0.00000 2.05050 R37 2.64937 -0.00005 -0.00003 -0.00003 -0.00007 2.64930 R38 2.04968 -0.00001 0.00002 -0.00003 -0.00002 2.04966 R39 2.64740 -0.00003 -0.00004 0.00001 -0.00003 2.64736 R40 2.61844 0.00003 -0.00002 0.00006 0.00004 2.61848 R41 2.04992 -0.00001 0.00001 -0.00004 -0.00002 2.04990 R42 2.04892 -0.00000 0.00001 -0.00002 -0.00000 2.04892 R43 2.63628 -0.00000 -0.00003 0.00003 -0.00000 2.63628 R44 2.63802 -0.00000 0.00002 -0.00006 -0.00004 2.63799 R45 2.61939 -0.00003 0.00002 -0.00007 -0.00005 2.61935 R46 2.04628 0.00000 -0.00002 0.00002 0.00000 2.04628 R47 2.61873 -0.00001 -0.00003 0.00003 -0.00000 2.61873 R48 2.62820 -0.00000 0.00003 -0.00003 -0.00000 2.62819 R49 2.04875 -0.00000 -0.00002 0.00001 -0.00001 2.04874 R50 2.61714 0.00002 -0.00004 0.00006 0.00002 2.61717 R51 2.04927 -0.00000 0.00001 -0.00001 -0.00000 2.04926 A1 1.56481 -0.00001 0.00010 -0.00015 -0.00004 1.56477 A2 1.85689 0.00001 -0.00027 0.00041 0.00014 1.85703 A3 1.91404 -0.00004 -0.00018 0.00014 -0.00005 1.91400 A4 2.11081 0.00003 0.00025 -0.00022 0.00004 2.11084 A5 2.25777 0.00001 -0.00006 0.00006 0.00000 2.25777 A6 1.78748 0.00007 0.00031 -0.00023 0.00008 1.78756 A7 1.78452 0.00004 0.00027 -0.00022 0.00005 1.78457 A8 1.95995 0.00003 0.00005 0.00000 0.00005 1.96001 A9 2.01051 -0.00007 -0.00035 0.00026 -0.00009 2.01043 A10 2.12134 0.00004 0.00019 -0.00012 0.00007 2.12141 A11 2.15131 0.00003 0.00016 -0.00014 0.00002 2.15133 A12 1.92822 0.00000 -0.00005 0.00005 0.00000 1.92823 A13 2.14582 -0.00001 0.00007 -0.00007 -0.00000 2.14582 A14 2.20910 0.00001 -0.00002 0.00002 -0.00000 2.20909 A15 1.96609 -0.00000 0.00001 -0.00003 -0.00002 1.96607 A16 1.89979 -0.00001 -0.00009 -0.00011 -0.00019 1.89960 A17 1.85855 -0.00001 0.00008 -0.00003 0.00006 1.85860 A18 1.92898 -0.00001 -0.00011 0.00005 -0.00006 1.92892 A19 1.91243 0.00002 0.00003 0.00012 0.00015 1.91258 A20 1.89558 0.00000 0.00009 -0.00001 0.00008 1.89565 A21 1.91761 0.00001 0.00012 -0.00011 0.00001 1.91762 A22 1.92674 -0.00000 -0.00008 0.00009 0.00001 1.92675 A23 1.87189 -0.00002 -0.00027 0.00014 -0.00013 1.87176 A24 1.90793 -0.00000 0.00003 0.00001 0.00004 1.90797 A25 1.91360 -0.00002 0.00018 -0.00017 0.00002 1.91362 A26 1.92585 0.00003 0.00002 0.00003 0.00005 1.92590 A27 1.94567 0.00001 -0.00002 0.00006 0.00005 1.94572 A28 1.92743 -0.00000 0.00035 -0.00039 -0.00004 1.92739 A29 1.88482 -0.00000 -0.00030 0.00028 -0.00001 1.88480 A30 1.91076 0.00000 -0.00024 0.00026 0.00002 1.91078 A31 1.90338 -0.00000 0.00002 -0.00007 -0.00004 1.90334 A32 1.89067 -0.00000 0.00018 -0.00016 0.00003 1.89070 A33 1.92333 0.00002 -0.00016 0.00027 0.00011 1.92344 A34 1.92653 -0.00000 0.00004 -0.00009 -0.00006 1.92647 A35 1.93079 -0.00001 0.00013 -0.00015 -0.00002 1.93077 A36 1.89677 -0.00001 -0.00003 -0.00001 -0.00004 1.89673 A37 1.89579 -0.00000 -0.00006 0.00007 0.00001 1.89580 A38 1.88977 0.00000 0.00008 -0.00008 -0.00001 1.88976 A39 1.98242 -0.00001 -0.00010 0.00010 -0.00000 1.98241 A40 2.14328 -0.00004 0.00006 -0.00017 -0.00011 2.14316 A41 2.15720 0.00006 0.00004 0.00008 0.00013 2.15733 A42 1.92738 0.00002 -0.00013 0.00018 0.00005 1.92744 A43 2.10669 -0.00000 0.00008 -0.00007 0.00001 2.10670 A44 2.24883 -0.00001 0.00006 -0.00010 -0.00005 2.24879 A45 1.99013 -0.00003 0.00007 -0.00014 -0.00007 1.99006 A46 2.08832 0.00001 -0.00007 0.00009 0.00002 2.08835 A47 2.20464 0.00002 -0.00000 0.00004 0.00004 2.20468 A48 2.11497 0.00003 0.00006 0.00004 0.00011 2.11508 A49 2.09297 -0.00000 -0.00005 0.00001 -0.00004 2.09293 A50 2.07525 -0.00002 -0.00002 -0.00005 -0.00007 2.07518 A51 2.10843 0.00001 0.00001 0.00003 0.00004 2.10847 A52 2.09844 -0.00001 -0.00003 0.00001 -0.00002 2.09843 A53 2.07616 -0.00000 0.00002 -0.00004 -0.00002 2.07614 A54 2.09014 0.00001 0.00006 -0.00003 0.00003 2.09017 A55 2.09976 0.00000 0.00004 -0.00003 0.00001 2.09977 A56 2.09325 -0.00001 -0.00010 0.00006 -0.00004 2.09321 A57 2.09368 0.00001 0.00007 -0.00003 0.00004 2.09373 A58 2.09540 0.00001 0.00005 -0.00003 0.00002 2.09542 A59 2.09409 -0.00002 -0.00012 0.00006 -0.00006 2.09403 A60 2.09002 0.00001 0.00009 -0.00006 0.00003 2.09005 A61 2.09327 -0.00001 -0.00011 0.00006 -0.00004 2.09322 A62 2.09989 0.00000 0.00001 0.00000 0.00002 2.09991 A63 2.10839 0.00001 -0.00002 0.00006 0.00003 2.10842 A64 2.08279 -0.00002 -0.00004 -0.00006 -0.00011 2.08268 A65 2.09197 0.00001 0.00007 0.00001 0.00007 2.09205 A66 2.09994 -0.00002 -0.00007 0.00008 0.00001 2.09995 A67 2.14042 0.00001 0.00005 -0.00008 -0.00003 2.14039 A68 2.04273 0.00001 0.00002 -0.00001 0.00002 2.04274 A69 2.09461 -0.00000 0.00000 -0.00002 -0.00001 2.09460 A70 2.08649 0.00001 -0.00006 0.00014 0.00008 2.08657 A71 2.10208 -0.00001 0.00006 -0.00012 -0.00006 2.10201 A72 2.07022 -0.00001 0.00004 -0.00007 -0.00003 2.07018 A73 2.07632 -0.00000 -0.00003 0.00003 -0.00000 2.07632 A74 2.13665 0.00001 -0.00000 0.00004 0.00004 2.13669 A75 2.06263 -0.00001 -0.00002 -0.00002 -0.00003 2.06260 A76 2.10045 0.00001 -0.00003 0.00005 0.00003 2.10048 A77 2.12010 0.00000 0.00005 -0.00004 0.00001 2.12011 A78 2.08246 0.00000 0.00004 -0.00003 0.00002 2.08248 A79 2.11970 -0.00000 0.00004 -0.00003 0.00001 2.11971 A80 2.08102 -0.00000 -0.00009 0.00006 -0.00003 2.08100 A81 2.08288 0.00001 0.00009 -0.00007 0.00002 2.08290 A82 2.05302 -0.00000 -0.00005 0.00004 -0.00000 2.05301 A83 2.14729 -0.00001 -0.00005 0.00003 -0.00002 2.14727 A84 3.14111 0.00000 -0.00085 0.00083 -0.00002 3.14109 A85 3.14178 0.00004 0.00054 0.00006 0.00060 3.14238 D1 0.00154 -0.00004 -0.00019 -0.00074 -0.00093 0.00061 D2 3.11784 -0.00003 -0.00008 -0.00034 -0.00042 3.11742 D3 0.00601 0.00004 0.00032 0.00062 0.00095 0.00695 D4 -3.11247 0.00001 0.00007 0.00014 0.00021 -3.11226 D5 1.27020 0.00002 0.00064 0.00020 0.00083 1.27104 D6 -0.83533 0.00001 0.00058 0.00019 0.00077 -0.83456 D7 -2.93413 -0.00001 0.00077 0.00001 0.00078 -2.93335 D8 0.00259 -0.00000 -0.00008 0.00008 0.00000 0.00259 D9 3.11109 -0.00001 0.00013 -0.00033 -0.00020 3.11089 D10 -0.00347 -0.00001 -0.00017 -0.00001 -0.00018 -0.00365 D11 -3.13527 0.00000 -0.00027 0.00033 0.00006 -3.13520 D12 -3.10836 0.00000 -0.00040 0.00045 0.00004 -3.10832 D13 0.04303 0.00001 -0.00050 0.00079 0.00029 0.04332 D14 -1.56611 -0.00001 0.00039 0.00011 0.00049 -1.56561 D15 2.57126 0.00001 0.00058 0.00014 0.00072 2.57198 D16 0.53069 0.00001 0.00048 0.00022 0.00070 0.53140 D17 1.53518 -0.00002 0.00064 -0.00039 0.00025 1.53543 D18 -0.61064 -0.00000 0.00083 -0.00036 0.00048 -0.61016 D19 -2.65120 0.00000 0.00073 -0.00027 0.00046 -2.65075 D20 -0.00096 0.00001 0.00031 -0.00013 0.00018 -0.00078 D21 3.13329 -0.00000 -0.00015 0.00009 -0.00006 3.13323 D22 -0.00102 -0.00001 -0.00040 0.00012 -0.00028 -0.00131 D23 -3.13514 -0.00000 0.00007 -0.00010 -0.00003 -3.13517 D24 0.00265 0.00001 0.00033 -0.00006 0.00026 0.00291 D25 3.13400 0.00000 0.00043 -0.00042 0.00001 3.13401 D26 -0.00870 0.00003 -0.00000 0.00065 0.00064 -0.00805 D27 -3.12477 0.00002 -0.00011 0.00025 0.00013 -3.12464 D28 0.01363 0.00000 0.00026 -0.00015 0.00011 0.01374 D29 3.14135 -0.00001 -0.00009 -0.00014 -0.00023 3.14112 D30 0.92152 0.00000 0.00043 0.00066 0.00109 0.92261 D31 3.03837 0.00000 0.00043 0.00071 0.00114 3.03951 D32 -1.13157 0.00003 0.00058 0.00066 0.00124 -1.13033 D33 3.05093 -0.00001 0.00025 0.00054 0.00078 3.05171 D34 -1.11541 -0.00001 0.00024 0.00059 0.00083 -1.11458 D35 0.99784 0.00001 0.00039 0.00054 0.00093 0.99877 D36 -1.14394 -0.00000 0.00031 0.00063 0.00093 -1.14301 D37 0.97291 -0.00000 0.00030 0.00068 0.00098 0.97389 D38 3.08616 0.00002 0.00045 0.00063 0.00108 3.08723 D39 -1.05236 0.00000 0.00039 -0.00024 0.00015 -1.05221 D40 1.07585 0.00001 0.00031 -0.00013 0.00018 1.07603 D41 3.14025 0.00001 0.00056 -0.00037 0.00018 3.14044 D42 3.11952 -0.00001 0.00027 -0.00017 0.00010 3.11962 D43 -1.03546 0.00000 0.00020 -0.00006 0.00013 -1.03532 D44 1.02895 -0.00001 0.00044 -0.00030 0.00014 1.02908 D45 1.01372 -0.00000 0.00002 0.00001 0.00003 1.01375 D46 -3.14125 0.00001 -0.00005 0.00011 0.00006 -3.14119 D47 -1.07685 -0.00000 0.00019 -0.00013 0.00006 -1.07679 D48 -0.01340 0.00001 -0.00004 0.00025 0.00021 -0.01319 D49 -3.13932 0.00002 -0.00013 0.00048 0.00035 -3.13897 D50 2.06803 0.00000 0.00005 0.00011 0.00016 2.06818 D51 -1.05789 0.00001 -0.00004 0.00034 0.00030 -1.05759 D52 -2.11276 0.00001 0.00021 0.00004 0.00025 -2.11252 D53 1.04450 0.00002 0.00012 0.00027 0.00039 1.04489 D54 1.00587 0.00000 0.00002 0.00042 0.00044 1.00631 D55 3.10106 0.00001 -0.00010 0.00052 0.00043 3.10149 D56 -1.09085 0.00000 0.00011 0.00026 0.00037 -1.09048 D57 -1.13195 -0.00000 -0.00025 0.00069 0.00044 -1.13151 D58 0.96324 0.00000 -0.00036 0.00079 0.00043 0.96367 D59 3.05452 -0.00000 -0.00016 0.00053 0.00037 3.05489 D60 3.08543 0.00000 -0.00035 0.00076 0.00042 3.08585 D61 -1.10256 0.00000 -0.00046 0.00087 0.00041 -1.10216 D62 0.98871 -0.00000 -0.00026 0.00060 0.00035 0.98906 D63 2.36661 -0.00002 -0.00193 -0.00014 -0.00207 2.36454 D64 -0.80281 -0.00001 -0.00181 0.00030 -0.00151 -0.80432 D65 -1.76791 -0.00001 -0.00188 -0.00014 -0.00202 -1.76994 D66 1.34585 0.00000 -0.00176 0.00030 -0.00146 1.34439 D67 0.30579 -0.00001 -0.00188 -0.00016 -0.00205 0.30374 D68 -2.86363 0.00000 -0.00176 0.00028 -0.00149 -2.86511 D69 -0.01221 -0.00003 -0.00040 -0.00041 -0.00081 -0.01301 D70 -3.13884 -0.00002 -0.00002 -0.00042 -0.00044 -3.13928 D71 3.10387 -0.00000 -0.00012 0.00013 0.00001 3.10388 D72 -0.02276 0.00001 0.00026 0.00011 0.00038 -0.02238 D73 2.87029 0.00002 0.00066 0.00067 0.00133 2.87162 D74 -0.27255 0.00002 0.00051 0.00076 0.00127 -0.27128 D75 -0.28703 0.00001 0.00025 0.00069 0.00094 -0.28608 D76 2.85332 0.00000 0.00011 0.00077 0.00089 2.85420 D77 3.12995 0.00000 -0.00015 0.00015 -0.00001 3.12994 D78 -0.03036 0.00000 -0.00018 0.00020 0.00001 -0.03035 D79 -0.01040 0.00000 -0.00001 0.00007 0.00005 -0.01035 D80 3.11247 0.00000 -0.00004 0.00012 0.00007 3.11254 D81 -3.13314 0.00000 0.00015 -0.00010 0.00005 -3.13309 D82 0.00009 0.00000 0.00020 -0.00010 0.00010 0.00020 D83 0.00723 -0.00000 0.00001 -0.00002 -0.00001 0.00722 D84 3.14046 -0.00000 0.00007 -0.00002 0.00004 3.14051 D85 0.00637 -0.00000 -0.00001 -0.00004 -0.00005 0.00632 D86 3.13855 -0.00000 0.00000 -0.00004 -0.00004 3.13851 D87 -3.11673 -0.00000 0.00002 -0.00009 -0.00007 -3.11680 D88 0.01545 -0.00000 0.00003 -0.00009 -0.00006 0.01539 D89 3.13914 -0.00000 0.00007 -0.00008 -0.00001 3.13913 D90 0.00094 -0.00000 0.00003 -0.00003 0.00001 0.00094 D91 0.00692 -0.00000 0.00006 -0.00008 -0.00002 0.00690 D92 -3.13128 -0.00000 0.00002 -0.00002 -0.00000 -3.13128 D93 3.14093 0.00000 -0.00007 0.00013 0.00005 3.14098 D94 0.00295 0.00000 -0.00008 0.00008 -0.00000 0.00295 D95 -0.00406 0.00000 -0.00003 0.00007 0.00004 -0.00402 D96 3.14115 0.00000 -0.00004 0.00003 -0.00002 3.14114 D97 -0.00009 -0.00000 0.00001 -0.00004 -0.00003 -0.00013 D98 -3.13328 -0.00000 -0.00004 -0.00005 -0.00009 -3.13337 D99 3.13787 0.00000 0.00002 0.00000 0.00002 3.13789 D100 0.00468 0.00000 -0.00003 -0.00000 -0.00003 0.00465 D101 -3.12638 0.00000 -0.00010 0.00009 -0.00001 -3.12639 D102 0.01447 0.00000 -0.00028 0.00029 0.00001 0.01448 D103 0.00040 -0.00001 -0.00002 -0.00013 -0.00015 0.00025 D104 3.14124 -0.00000 -0.00020 0.00007 -0.00012 3.14112 D105 -0.01221 -0.00000 0.00013 -0.00026 -0.00014 -0.01235 D106 3.12629 -0.00000 0.00009 0.00002 0.00010 3.12639 D107 -3.13862 0.00001 0.00004 -0.00004 0.00000 -3.13861 D108 -0.00011 0.00001 0.00000 0.00024 0.00024 0.00013 D109 3.14096 0.00000 -0.00002 0.00004 0.00002 3.14098 D110 -0.00042 0.00000 0.00007 -0.00012 -0.00005 -0.00047 D111 0.00012 -0.00000 0.00016 -0.00017 -0.00001 0.00011 D112 -3.14126 -0.00000 0.00025 -0.00032 -0.00008 -3.14134 D113 -3.14125 0.00000 -0.00001 0.00010 0.00010 -3.14115 D114 0.00027 -0.00000 0.00004 -0.00006 -0.00001 0.00026 D115 0.00013 0.00001 -0.00010 0.00026 0.00016 0.00029 D116 -3.14154 0.00000 -0.00004 0.00010 0.00005 -3.14148 D117 0.00016 -0.00000 0.00007 -0.00015 -0.00007 0.00009 D118 -3.14069 -0.00001 0.00007 -0.00015 -0.00008 -3.14077 D119 -3.14136 0.00000 0.00002 0.00001 0.00004 -3.14132 D120 0.00098 -0.00000 0.00002 0.00001 0.00003 0.00101 D121 3.13838 -0.00000 -0.00007 0.00017 0.00010 3.13849 D122 -0.00017 -0.00000 -0.00003 -0.00010 -0.00013 -0.00030 D123 -0.00394 -0.00000 -0.00006 0.00018 0.00011 -0.00382 D124 3.14070 -0.00000 -0.00002 -0.00010 -0.00012 3.14058 Item Value Threshold Converged? Maximum Force 0.000083 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.009499 0.000006 NO RMS Displacement 0.002045 0.000004 NO Predicted change in Energy=-2.970398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964992 7.972215 6.692113 2 9 0 -1.999202 10.813182 2.801037 3 9 0 2.382756 9.367631 -0.039779 4 8 0 1.081365 8.426802 4.474573 5 7 0 1.113101 11.200512 5.092451 6 7 0 2.118329 10.927946 5.948889 7 7 0 2.698932 12.613615 4.558322 8 7 0 -0.488780 7.381206 6.489977 9 7 0 3.764398 4.215674 11.973796 10 6 0 3.042586 11.800061 5.588854 11 6 0 1.476502 12.202442 4.272273 12 6 0 -0.110339 10.433087 5.114897 13 6 0 -0.055543 9.193354 4.182125 14 6 0 -1.352352 8.341287 4.377340 15 6 0 -1.364127 7.117410 3.454367 16 6 0 -1.475067 7.892399 5.806705 17 6 0 -2.184439 7.274368 8.048261 18 6 0 -0.864397 7.031597 7.768302 19 6 0 2.980217 4.695730 11.262652 20 6 0 0.123406 6.438701 8.679488 21 6 0 -0.113803 6.365685 10.059648 22 6 0 0.816865 5.792752 10.909776 23 6 0 2.015419 5.285175 10.388911 24 6 0 2.267954 5.359970 9.012967 25 6 0 1.327590 5.932230 8.171401 26 6 0 0.066613 9.647747 2.732989 27 6 0 1.183065 9.292989 1.975444 28 6 0 1.296258 9.724941 0.663241 29 6 0 0.330767 10.510114 0.053571 30 6 0 -0.787770 10.871132 0.797083 31 6 0 -0.898929 10.438976 2.108172 32 1 0 3.997463 11.854047 6.094480 33 1 0 0.827383 12.597576 3.503221 34 1 0 0.904402 7.985434 5.327894 35 1 0 -2.211668 8.974999 4.140915 36 1 0 -2.734705 7.065212 8.954442 37 1 0 -1.026648 6.775340 10.479515 38 1 0 0.626318 5.743101 11.976387 39 1 0 3.195771 4.967379 8.610806 40 1 0 1.517779 5.984175 7.105236 41 1 0 1.957405 8.680370 2.420021 42 1 0 0.453622 10.829090 -0.975280 43 1 0 -1.575806 11.483373 0.372663 44 1 0 -0.940243 11.084771 4.836620 45 1 0 -0.253412 10.108281 6.147005 46 1 0 -0.481800 6.499347 3.636001 47 1 0 -2.257310 6.513728 3.634142 48 1 0 -1.364292 7.425859 2.406048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913686 0.000000 3 F 8.709992 5.418617 0.000000 4 O 4.636500 4.240922 4.791466 0.000000 5 N 5.441660 3.884203 5.595646 2.841875 0.000000 6 N 5.926962 5.184226 6.194242 3.082957 1.348429 7 N 7.627299 5.329359 5.637278 4.489203 2.190208 8 N 2.553777 5.260049 7.404682 2.760522 4.371065 9 N 9.343043 12.684073 13.144489 9.009474 10.157276 10 C 7.208368 5.845124 6.167138 4.057941 2.080573 11 C 6.593733 4.021827 5.239393 3.801647 1.344848 12 C 4.085651 3.011017 5.824208 2.419784 1.444386 13 C 4.031887 2.882543 4.878539 1.402030 2.494615 14 C 2.845171 3.002234 5.874977 2.437159 3.842526 15 C 3.711665 3.806427 5.595685 2.955631 5.048931 16 C 1.734991 4.223710 7.158246 2.931810 4.260562 17 C 1.713298 6.331735 9.521418 4.976426 5.918208 18 C 2.540756 6.345225 8.773095 4.072007 5.333904 19 C 8.183562 11.567920 12.244532 7.975247 9.158040 20 C 3.979890 7.628743 9.471478 4.748846 6.043275 21 C 4.695797 8.719082 10.827877 6.072042 7.039453 22 C 6.069693 9.944174 11.624307 6.958449 7.948138 23 C 6.759511 10.210381 11.205309 6.761781 7.991113 24 C 6.292369 9.302376 9.900845 5.604505 7.128539 25 C 4.977559 7.983235 8.963193 4.466549 6.105796 26 C 5.260485 2.372860 3.623703 2.356595 3.012188 27 C 6.418550 3.622073 2.346477 2.646935 3.655033 28 C 7.587991 4.076089 1.342529 4.032071 4.672126 29 C 7.834105 3.615131 2.350456 4.944577 5.145775 30 C 6.920650 2.342383 3.607365 4.795033 4.708714 31 C 5.600539 1.353031 4.065824 3.683783 3.678875 32 H 7.993846 6.920272 6.813125 4.782650 3.122613 33 H 6.778282 3.415656 5.040295 4.289917 2.135198 34 H 4.102862 4.776199 5.736542 0.976872 3.230436 35 H 2.842831 2.284585 6.224234 3.354983 4.112471 36 H 2.448227 7.242419 10.601205 6.040326 6.842609 37 H 4.419739 8.729779 11.357797 6.574981 7.292540 38 H 6.766831 10.806763 12.673221 7.980384 8.798231 39 H 7.117965 9.742411 9.739396 5.791955 7.454414 40 H 4.921200 7.363056 7.952811 3.616251 5.605823 41 H 6.556085 4.510965 2.589183 2.247871 3.769065 42 H 8.867783 4.503018 2.594722 5.988818 6.114755 43 H 7.361625 2.554491 4.507403 5.764447 5.439359 44 H 4.150960 2.310574 6.145743 3.358985 2.072455 45 H 3.494651 3.839292 6.765666 2.721403 2.042648 46 H 4.204212 4.648532 5.472120 2.619498 5.173579 47 H 3.461096 4.387024 6.570592 3.938645 5.954182 48 H 4.607722 3.468873 4.877798 3.355877 5.253783 6 7 8 9 10 6 N 0.000000 7 N 2.261030 0.000000 8 N 4.434993 6.424244 0.000000 9 N 9.168623 11.253883 7.627738 0.000000 10 C 1.320781 1.357190 5.727901 9.940394 0.000000 11 C 2.201664 1.321069 5.659052 11.328566 2.085166 12 C 2.430512 3.599511 3.368686 10.035652 3.469033 13 C 3.294841 4.407589 2.966102 10.003969 4.286281 14 C 4.605018 5.890538 2.476035 10.045295 5.722443 15 C 5.733264 6.923542 3.170292 10.358693 6.775129 16 C 4.706087 6.424221 1.304202 8.888381 5.977163 17 C 6.022441 8.033339 2.305411 7.755907 7.338417 18 C 5.233398 7.359362 1.377472 6.858669 6.538559 19 C 8.235256 10.378828 6.482603 1.162376 9.092161 20 C 5.620427 7.857920 2.461106 5.389911 6.842354 21 C 6.534140 8.787076 3.730206 4.829798 7.712538 22 C 7.257715 9.508276 4.874681 3.508171 8.327893 23 C 7.180895 9.389835 5.085867 2.591258 8.157166 24 C 6.357147 8.523202 4.248582 3.509312 7.334806 25 C 5.524673 7.718538 2.868086 4.831439 6.636430 26 C 4.023737 4.365468 4.422740 11.339027 4.652401 27 C 4.397279 4.471651 5.179864 11.506931 4.774929 28 C 5.482800 5.048126 6.529190 12.820780 5.622939 29 C 6.174523 5.506877 7.203405 13.910484 6.297402 30 C 5.915213 5.416664 6.684162 13.781737 6.204482 31 C 4.908568 4.865890 5.358955 12.562111 5.431688 32 H 2.100002 2.150095 6.347370 9.641858 1.081833 33 H 3.230402 2.148532 6.153334 12.273263 3.145317 34 H 3.243089 5.023210 1.912194 8.158350 4.380789 35 H 5.082484 6.125989 3.320635 10.941598 6.138785 36 H 6.892459 8.923847 3.349271 7.711984 8.192867 37 H 6.903737 9.111857 4.070969 5.633728 8.107099 38 H 8.089465 10.321210 5.833311 3.490069 9.128291 39 H 6.616271 8.668010 4.888802 3.492578 7.472697 40 H 5.112599 7.199401 2.521213 5.646040 6.200725 41 H 4.186932 4.537908 4.923027 10.699222 4.577290 42 H 7.122158 6.232712 8.276841 14.912313 7.122736 43 H 6.711887 6.088560 7.445196 14.694337 6.974129 44 H 3.258312 3.957071 4.080907 10.966194 4.115874 45 H 2.517192 4.185325 2.758617 9.209621 3.746632 46 H 5.632283 6.953561 2.987123 9.631417 6.658266 47 H 6.632465 7.913726 3.469296 10.540012 7.736608 48 H 6.078238 6.932162 4.176959 11.320360 6.977425 11 12 13 14 15 11 C 0.000000 12 C 2.521646 0.000000 13 C 3.377854 1.552419 0.000000 14 C 4.787689 2.542088 1.563918 0.000000 15 C 5.881811 3.914468 2.559603 1.532936 0.000000 16 C 5.444513 2.965835 2.519285 1.503211 2.479195 17 C 7.207391 4.783724 4.812661 3.912332 4.669197 18 C 6.666309 4.379417 4.264752 3.667699 4.343631 19 C 10.367126 8.959001 8.920669 8.914526 9.257817 20 C 7.380726 5.358737 5.276970 4.930129 5.474969 21 C 8.372008 6.402682 6.522606 6.142120 6.764476 22 C 9.250713 7.481513 7.588575 7.339840 7.880010 23 C 9.249448 7.670402 7.621479 7.537950 7.928828 24 C 8.361818 6.825521 6.590183 6.594233 6.868671 25 C 7.385184 5.627395 5.335008 5.232643 5.558813 26 C 3.299038 2.514271 1.523611 2.534598 2.994997 27 C 3.718392 3.581743 2.532492 3.619831 3.661768 28 C 4.381280 4.721995 3.806901 4.766987 4.654810 29 C 4.687657 5.081095 4.350638 5.121686 5.093969 30 C 4.356175 4.392530 3.848325 4.420080 4.635059 31 C 3.665490 3.108424 2.562060 3.123301 3.614063 32 H 3.130026 4.455643 5.211837 6.626354 7.625784 33 H 1.081169 2.856893 3.581786 4.861205 5.902315 34 H 4.384609 2.658209 1.921810 2.474494 3.067538 35 H 4.902677 2.736831 2.167545 1.093578 2.154138 36 H 8.126998 5.742123 5.872130 4.948650 5.668512 37 H 8.616789 6.557275 6.815201 6.308313 7.041562 38 H 10.089563 8.343781 8.551006 8.271108 8.858635 39 H 8.609582 7.281875 6.931315 7.070425 7.211391 40 H 6.833318 5.138583 4.617223 4.608150 4.787321 41 H 4.008379 3.822295 2.723990 3.860125 3.813829 42 H 5.519891 6.129040 5.434492 6.172620 6.058263 43 H 5.004058 5.073409 4.697594 5.095103 5.348210 44 H 2.721825 1.091270 2.188268 2.812023 4.222588 45 H 3.300414 1.091428 2.176464 2.731602 4.174841 46 H 6.063422 4.218937 2.781658 2.167992 1.092472 47 H 6.834474 4.707812 3.511191 2.170545 1.092944 48 H 5.862478 4.237178 2.826890 2.173509 1.092755 16 17 18 19 20 16 C 0.000000 17 C 2.430996 0.000000 18 C 2.227501 1.371067 0.000000 19 C 7.735348 6.607220 5.696299 0.000000 20 C 3.594612 2.534351 1.468857 4.227536 0.000000 21 C 4.719261 3.026370 2.501419 3.716037 1.402299 22 C 5.975182 4.403553 3.772299 2.451137 2.423287 23 C 6.322794 5.203301 4.267426 1.428882 2.798654 24 C 5.541076 4.941597 3.762333 2.451453 2.423625 25 C 4.157997 3.761761 2.485137 3.716980 1.401686 26 C 3.860797 6.241176 5.750252 10.284295 6.757370 27 C 4.868868 7.231460 6.546999 10.517451 7.363018 28 C 6.123209 8.524030 7.899648 11.852266 8.742721 29 C 6.573585 8.983951 8.546670 12.902331 9.540746 30 C 5.868692 8.213828 7.959007 12.722479 9.088949 31 C 4.527265 6.852147 6.606700 11.482036 7.760770 32 H 6.762105 7.937672 7.049496 8.887424 7.142588 33 H 5.722413 7.620039 7.213401 11.281961 8.075955 34 H 2.428948 4.176954 3.161336 7.095951 3.772998 35 H 2.118835 4.261483 4.330114 9.797294 5.699476 36 H 3.489867 1.080603 2.214974 6.603228 2.938863 37 H 4.825355 2.738705 2.728125 4.581818 2.162417 38 H 6.862964 5.067081 4.646551 2.673433 3.406806 39 H 6.183482 5.880928 4.632038 2.674424 3.407188 40 H 3.779501 4.032407 2.685426 4.591615 2.151543 41 H 4.885938 7.128028 6.267785 9.752724 6.897068 42 H 7.638018 10.050856 9.623324 13.920085 10.611272 43 H 6.514143 8.775019 8.661403 13.616950 9.866072 44 H 3.379104 5.136324 5.002872 9.873385 6.122495 45 H 2.553112 3.921058 3.530990 8.119231 4.474514 46 H 2.763897 4.792460 4.183967 8.567637 5.080031 47 H 2.689362 4.479769 4.393140 9.430323 5.579333 48 H 3.434297 5.703521 5.399917 10.235614 6.522558 21 22 23 24 25 21 C 0.000000 22 C 1.384598 0.000000 23 C 2.410291 1.401951 0.000000 24 C 2.789224 2.427106 1.400925 0.000000 25 C 2.414741 2.789084 2.410216 1.385640 0.000000 26 C 8.030219 9.071037 9.024579 7.916379 6.706076 27 C 8.695132 9.602502 9.356378 8.134639 7.050211 28 C 10.077963 10.985600 10.715287 9.471805 8.411784 29 C 10.839535 11.846813 11.702876 10.514155 9.372825 30 C 10.322228 11.429407 11.448317 10.354279 9.124038 31 C 8.968505 10.099483 10.179672 9.137923 7.875969 32 H 7.921313 8.369145 8.094487 7.326787 6.819806 33 H 9.094451 10.057972 10.114117 9.209532 8.152849 34 H 5.103903 5.997743 5.842915 4.725685 3.532742 35 H 6.800071 8.069460 8.397650 7.541375 6.166816 36 H 2.929154 4.249251 5.271614 5.285629 4.289410 37 H 1.085077 2.132872 3.388654 3.874073 3.403037 38 H 2.146923 1.084635 2.158559 3.409343 3.873689 39 H 3.873975 3.409647 2.157749 1.084760 2.148049 40 H 3.396492 3.873299 3.393931 2.142856 1.084241 41 H 8.246912 9.039640 8.662212 7.388398 6.405256 42 H 11.916946 12.913218 12.740449 11.531182 10.411764 43 H 11.052867 12.212240 12.314211 11.266118 10.003261 44 H 7.087510 8.244763 8.555652 7.778672 6.543127 45 H 5.416207 6.515618 6.812028 6.092412 4.902770 46 H 6.435567 7.422507 7.301514 6.145819 4.915828 47 H 6.775225 7.931280 8.086561 7.123267 5.811744 48 H 7.827214 8.929606 8.929226 7.817447 6.535782 26 27 28 29 30 26 C 0.000000 27 C 1.395059 0.000000 28 C 2.408702 1.386100 0.000000 29 C 2.827142 2.429280 1.385773 0.000000 30 C 2.444253 2.786262 2.382192 1.390779 0.000000 31 C 1.395962 2.380252 2.723329 2.395537 1.384945 32 H 5.623075 5.607701 6.428682 7.193288 7.206039 33 H 3.142216 3.657992 4.066615 4.062537 3.593398 34 H 3.193541 3.609193 4.993839 5.875504 5.631958 35 H 2.761415 4.039132 4.996216 5.052418 4.099270 36 H 7.295433 8.307726 9.595147 10.024468 9.209674 37 H 8.333943 9.140055 10.509771 11.157572 10.515801 38 H 10.049873 10.626878 12.012125 12.843882 12.380355 39 H 8.139177 8.172510 9.455493 10.590393 10.572472 40 H 5.885931 6.113514 7.452631 8.462807 8.306064 41 H 2.146826 1.082846 2.148144 3.404997 3.869025 42 H 3.911088 3.405652 2.148006 1.084147 2.164276 43 H 3.411482 3.870150 3.380129 2.164271 1.084423 44 H 2.739355 3.988138 4.926274 4.982294 4.048055 45 H 3.459771 4.486656 5.711401 6.134547 5.430391 46 H 3.320935 3.651529 4.733208 5.438780 5.221645 47 H 4.004344 4.723532 5.636133 5.957326 5.403279 48 H 2.662924 3.187573 3.924498 4.233202 3.845914 31 32 33 34 35 31 C 0.000000 32 H 6.470528 0.000000 33 H 3.096105 4.161354 0.000000 34 H 4.431532 5.012071 4.960566 0.000000 35 H 2.828171 7.117489 4.771325 3.478225 0.000000 36 H 7.850080 8.742678 8.544666 5.219363 5.204892 37 H 9.138814 8.382332 9.273863 5.633159 6.813268 38 H 11.034459 9.127164 10.900403 7.021955 8.938342 39 H 9.433408 7.375691 9.482436 5.013635 8.079687 40 H 7.117329 6.451812 7.562290 2.745945 5.625034 41 H 3.368767 5.266471 4.218386 3.169775 4.519895 42 H 3.389582 7.974388 4.829515 6.929617 6.059445 43 H 2.135632 7.996119 4.100873 6.552963 4.571213 44 H 2.804137 5.153149 2.681610 3.640049 2.559622 45 H 4.103440 4.595694 3.788707 2.553029 3.023821 46 H 4.246049 7.401401 6.238589 2.644336 3.062064 47 H 4.425082 8.584548 6.822439 3.877001 2.513316 48 H 3.063358 7.871581 5.723100 3.741293 2.475407 36 37 38 39 40 36 H 0.000000 37 H 2.308101 0.000000 38 H 4.709204 2.457324 0.000000 39 H 6.299963 4.958792 4.304761 0.000000 40 H 4.761494 4.299513 4.957916 2.473110 0.000000 41 H 8.205077 8.802792 10.085805 7.324320 5.423465 42 H 11.087452 12.240769 13.915559 11.565988 9.481581 43 H 9.721632 11.163137 13.131889 11.536600 9.227080 44 H 6.027719 7.100769 9.053387 8.292983 6.099555 45 H 4.826882 5.520601 7.335559 6.663036 4.589507 46 H 5.803585 6.870714 8.447596 6.373393 4.037240 47 H 5.370068 6.960036 8.860149 7.542843 5.155601 48 H 6.699967 8.106666 9.918951 8.083150 5.697995 41 42 43 44 45 41 H 0.000000 42 H 4.290272 0.000000 43 H 4.952988 2.522621 0.000000 44 H 4.474088 5.982175 4.526560 0.000000 45 H 4.562571 7.193498 6.081335 1.772675 0.000000 46 H 3.490730 6.394185 6.056959 4.762118 4.402466 47 H 4.892060 6.871555 5.983232 4.906633 4.821918 48 H 3.550727 5.130319 4.543437 4.413064 4.735419 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774824 1.771349 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304717 0.0724389 0.0656283 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9757976733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.003243 0.000535 -0.000156 Rot= 1.000000 -0.000006 -0.000031 0.000081 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 3.33D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1351 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3131 1505. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949933 A.U. after 7 cycles NFock= 7 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 -0.000014034 -0.000007539 0.000005597 2 9 0.000014397 0.000006497 -0.000006523 3 9 0.000015391 -0.000002991 -0.000010456 4 8 0.000020964 0.000010573 -0.000019676 5 7 -0.000041003 0.000038047 -0.000013312 6 7 0.000023328 0.000018959 -0.000015465 7 7 0.000023503 -0.000013783 0.000002205 8 7 -0.000030199 0.000007308 -0.000020419 9 7 -0.000001808 0.000002857 -0.000005135 10 6 0.000027723 0.000002413 0.000032502 11 6 -0.000024623 -0.000036467 0.000013686 12 6 0.000003338 -0.000036296 -0.000021216 13 6 -0.000019021 0.000045709 -0.000028719 14 6 -0.000013072 -0.000024156 -0.000002427 15 6 0.000013701 0.000001589 0.000004254 16 6 0.000041680 0.000007332 0.000009226 17 6 0.000004855 0.000022657 -0.000013181 18 6 0.000005674 -0.000023001 0.000022601 19 6 0.000005725 -0.000011281 0.000010575 20 6 0.000000844 0.000001225 -0.000003639 21 6 -0.000002480 -0.000004016 -0.000025782 22 6 0.000019524 -0.000008167 -0.000005197 23 6 -0.000012882 0.000006673 0.000000686 24 6 -0.000001037 -0.000000581 0.000005685 25 6 -0.000009503 0.000010611 0.000008724 26 6 -0.000003109 -0.000010732 0.000005094 27 6 0.000007493 0.000004931 -0.000003603 28 6 -0.000028166 0.000005654 0.000027323 29 6 0.000008890 0.000000756 -0.000006415 30 6 0.000002235 0.000001943 -0.000006810 31 6 -0.000018676 0.000004414 0.000011695 32 1 0.000005842 0.000003782 0.000000225 33 1 -0.000005772 0.000004509 0.000004121 34 1 -0.000006466 -0.000026728 0.000039258 35 1 0.000001864 -0.000007579 0.000006079 36 1 0.000002465 0.000002539 0.000000539 37 1 -0.000000758 -0.000004300 0.000001752 38 1 0.000001522 -0.000001532 -0.000003130 39 1 -0.000003830 0.000000291 0.000002669 40 1 -0.000003118 -0.000001092 -0.000001415 41 1 0.000000534 -0.000000043 -0.000005146 42 1 -0.000001804 0.000001373 0.000002120 43 1 0.000000617 0.000001283 -0.000001007 44 1 -0.000004542 0.000003804 -0.000003978 45 1 0.000006866 0.000002043 0.000005196 46 1 -0.000005111 0.000000126 -0.000003743 47 1 -0.000006959 -0.000003489 -0.000001068 48 1 -0.000001003 0.000003878 0.000005649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045709 RMS 0.000014315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047603 RMS 0.000008427 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= -2.96D-07 DEPred=-2.97D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 6.64D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00225 0.00290 0.00337 0.00713 0.00834 Eigenvalues --- 0.00942 0.01118 0.01295 0.01578 0.01617 Eigenvalues --- 0.01802 0.01885 0.02048 0.02074 0.02079 Eigenvalues --- 0.02140 0.02147 0.02169 0.02183 0.02183 Eigenvalues --- 0.02189 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02243 0.02255 0.02260 0.02267 0.02271 Eigenvalues --- 0.02389 0.02478 0.02510 0.02809 0.03112 Eigenvalues --- 0.04399 0.04633 0.04825 0.05085 0.05433 Eigenvalues --- 0.05572 0.05630 0.05827 0.05949 0.06607 Eigenvalues --- 0.07070 0.08304 0.08525 0.09607 0.12709 Eigenvalues --- 0.15419 0.15699 0.15781 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16020 0.16031 0.16146 0.16752 0.18320 Eigenvalues --- 0.18944 0.19474 0.20692 0.22028 0.22239 Eigenvalues --- 0.22394 0.22852 0.22901 0.23401 0.23657 Eigenvalues --- 0.23935 0.24593 0.24899 0.24975 0.25024 Eigenvalues --- 0.25036 0.25063 0.25201 0.25798 0.26202 Eigenvalues --- 0.27544 0.27717 0.29280 0.30078 0.30799 Eigenvalues --- 0.31112 0.32932 0.33819 0.34348 0.34466 Eigenvalues --- 0.34530 0.34599 0.34678 0.34793 0.35326 Eigenvalues --- 0.35419 0.35452 0.35466 0.35483 0.35497 Eigenvalues --- 0.35662 0.35830 0.35903 0.35974 0.36280 Eigenvalues --- 0.39103 0.39942 0.41010 0.41732 0.42449 Eigenvalues --- 0.43058 0.43333 0.45506 0.46376 0.46690 Eigenvalues --- 0.46861 0.46992 0.47106 0.47525 0.47699 Eigenvalues --- 0.47953 0.48135 0.50084 0.51082 0.52314 Eigenvalues --- 0.53673 0.54342 0.55612 0.56648 0.59786 Eigenvalues --- 0.63592 0.65308 1.26323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.71990085D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16741 0.04248 -0.03353 -0.09633 -0.28915 RFO-DIIS coefs: 0.00666 0.20649 -0.00455 -0.02927 0.02979 Iteration 1 RMS(Cart)= 0.00076853 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27866 0.00001 0.00011 -0.00004 0.00008 3.27873 R2 3.23766 -0.00001 0.00001 -0.00001 0.00000 3.23766 R3 2.55686 -0.00001 -0.00000 -0.00002 -0.00002 2.55684 R4 2.53701 0.00002 0.00004 0.00000 0.00004 2.53706 R5 2.64945 0.00002 -0.00004 0.00007 0.00004 2.64949 R6 1.84602 0.00005 -0.00022 0.00019 -0.00003 1.84599 R7 2.54816 0.00003 -0.00000 0.00006 0.00006 2.54822 R8 2.54139 -0.00003 0.00002 -0.00007 -0.00005 2.54134 R9 2.72949 0.00001 0.00005 -0.00000 0.00004 2.72954 R10 2.49591 -0.00000 -0.00002 0.00001 -0.00001 2.49591 R11 2.56472 -0.00000 0.00001 -0.00001 0.00000 2.56472 R12 2.49646 0.00004 -0.00002 0.00007 0.00005 2.49651 R13 2.46458 -0.00003 -0.00005 -0.00002 -0.00007 2.46452 R14 2.60304 0.00001 0.00004 -0.00001 0.00002 2.60307 R15 2.19657 -0.00001 0.00001 -0.00001 -0.00000 2.19657 R16 2.04437 0.00000 -0.00001 0.00002 0.00001 2.04438 R17 2.04311 0.00000 -0.00001 0.00001 0.00001 2.04312 R18 2.93365 -0.00001 -0.00003 -0.00003 -0.00006 2.93359 R19 2.06220 0.00001 0.00001 0.00001 0.00002 2.06222 R20 2.06250 0.00000 -0.00001 0.00002 0.00001 2.06251 R21 2.95538 0.00001 -0.00005 0.00008 0.00002 2.95540 R22 2.87921 -0.00000 -0.00008 0.00003 -0.00005 2.87916 R23 2.89683 -0.00000 -0.00002 0.00000 -0.00002 2.89681 R24 2.84066 -0.00001 -0.00000 -0.00003 -0.00004 2.84062 R25 2.06656 -0.00001 -0.00001 -0.00001 -0.00002 2.06655 R26 2.06447 -0.00000 -0.00000 -0.00001 -0.00002 2.06446 R27 2.06536 0.00001 0.00000 0.00002 0.00002 2.06539 R28 2.06501 -0.00000 0.00001 -0.00002 -0.00001 2.06500 R29 2.59094 -0.00000 -0.00000 -0.00000 -0.00000 2.59094 R30 2.04204 -0.00000 0.00000 -0.00001 -0.00001 2.04204 R31 2.77574 -0.00001 0.00003 -0.00003 -0.00000 2.77573 R32 2.70020 0.00001 -0.00001 0.00003 0.00002 2.70021 R33 2.64996 -0.00002 0.00001 -0.00004 -0.00003 2.64993 R34 2.64880 -0.00001 0.00003 -0.00005 -0.00002 2.64878 R35 2.61651 0.00001 -0.00000 0.00002 0.00002 2.61653 R36 2.05050 -0.00000 -0.00000 0.00000 -0.00000 2.05050 R37 2.64930 -0.00002 0.00001 -0.00005 -0.00004 2.64926 R38 2.04966 -0.00000 0.00000 -0.00001 -0.00001 2.04965 R39 2.64736 -0.00001 0.00001 -0.00002 -0.00001 2.64735 R40 2.61848 0.00001 -0.00001 0.00002 0.00001 2.61849 R41 2.04990 -0.00000 0.00000 -0.00001 -0.00001 2.04989 R42 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63628 0.00000 0.00001 -0.00000 0.00000 2.63628 R44 2.63799 0.00001 -0.00003 0.00004 0.00000 2.63799 R45 2.61935 -0.00001 -0.00002 -0.00002 -0.00003 2.61932 R46 2.04628 -0.00000 0.00000 -0.00001 -0.00000 2.04628 R47 2.61873 -0.00001 0.00001 -0.00002 -0.00000 2.61873 R48 2.62819 -0.00000 -0.00001 -0.00000 -0.00001 2.62818 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61717 0.00001 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0.98906 0.00000 0.00029 -0.00001 0.00027 0.98933 D63 2.36454 -0.00000 -0.00125 0.00001 -0.00124 2.36330 D64 -0.80432 -0.00001 -0.00121 0.00000 -0.00121 -0.80553 D65 -1.76994 0.00000 -0.00128 0.00005 -0.00123 -1.77117 D66 1.34439 -0.00000 -0.00124 0.00004 -0.00120 1.34319 D67 0.30374 0.00000 -0.00135 0.00011 -0.00124 0.30250 D68 -2.86511 -0.00000 -0.00131 0.00010 -0.00121 -2.86632 D69 -0.01301 0.00001 -0.00008 0.00021 0.00012 -0.01289 D70 -3.13928 0.00000 0.00009 -0.00002 0.00008 -3.13920 D71 3.10388 0.00000 0.00009 0.00009 0.00018 3.10407 D72 -0.02238 -0.00000 0.00026 -0.00013 0.00014 -0.02225 D73 2.87162 0.00001 0.00077 0.00039 0.00115 2.87277 D74 -0.27128 0.00001 0.00072 0.00043 0.00114 -0.27014 D75 -0.28608 0.00001 0.00058 0.00062 0.00120 -0.28488 D76 2.85420 0.00001 0.00054 0.00066 0.00120 2.85540 D77 3.12994 0.00000 -0.00006 0.00011 0.00005 3.12999 D78 -0.03035 0.00000 -0.00001 0.00010 0.00009 -0.03026 D79 -0.01035 0.00000 -0.00001 0.00007 0.00006 -0.01029 D80 3.11254 0.00000 0.00004 0.00006 0.00010 3.11264 D81 -3.13309 -0.00000 0.00007 -0.00010 -0.00003 -3.13312 D82 0.00020 -0.00000 0.00011 -0.00012 -0.00000 0.00019 D83 0.00722 -0.00000 0.00002 -0.00006 -0.00004 0.00718 D84 3.14051 -0.00000 0.00007 -0.00008 -0.00001 3.14050 D85 0.00632 -0.00000 -0.00001 -0.00003 -0.00004 0.00629 D86 3.13851 -0.00000 0.00002 -0.00003 -0.00002 3.13850 D87 -3.11680 -0.00000 -0.00006 -0.00002 -0.00008 -3.11688 D88 0.01539 -0.00000 -0.00004 -0.00002 -0.00005 0.01533 D89 3.13913 -0.00000 0.00003 -0.00002 0.00001 3.13913 D90 0.00094 -0.00000 0.00002 -0.00002 -0.00000 0.00094 D91 0.00690 -0.00000 0.00001 -0.00002 -0.00002 0.00688 D92 -3.13128 -0.00000 -0.00000 -0.00002 -0.00003 -3.13131 D93 3.14098 0.00000 -0.00002 0.00004 0.00001 3.14099 D94 0.00295 0.00000 -0.00002 0.00002 -0.00000 0.00295 D95 -0.00402 0.00000 -0.00001 0.00003 0.00002 -0.00400 D96 3.14114 0.00000 -0.00001 0.00002 0.00001 3.14114 D97 -0.00013 0.00000 -0.00001 0.00001 0.00000 -0.00013 D98 -3.13337 0.00000 -0.00005 0.00002 -0.00003 -3.13340 D99 3.13789 0.00000 -0.00001 0.00002 0.00001 3.13790 D100 0.00465 0.00000 -0.00006 0.00004 -0.00002 0.00463 D101 -3.12639 0.00000 -0.00010 0.00013 0.00003 -3.12636 D102 0.01448 0.00000 -0.00008 0.00013 0.00005 0.01453 D103 0.00025 -0.00000 0.00002 -0.00008 -0.00005 0.00019 D104 3.14112 -0.00000 0.00004 -0.00007 -0.00003 3.14109 D105 -0.01235 0.00000 0.00022 -0.00014 0.00008 -0.01227 D106 3.12639 -0.00000 0.00011 -0.00011 -0.00000 3.12639 D107 -3.13861 0.00001 0.00009 0.00007 0.00016 -3.13845 D108 0.00013 0.00000 -0.00002 0.00010 0.00008 0.00021 D109 3.14098 0.00000 -0.00002 0.00001 -0.00001 3.14097 D110 -0.00047 0.00000 -0.00002 0.00002 -0.00000 -0.00047 D111 0.00011 -0.00000 -0.00003 -0.00000 -0.00003 0.00008 D112 -3.14134 -0.00000 -0.00004 0.00001 -0.00002 -3.14136 D113 -3.14115 0.00000 0.00001 0.00004 0.00005 -3.14111 D114 0.00026 0.00000 -0.00000 0.00002 0.00001 0.00027 D115 0.00029 0.00000 0.00001 0.00002 0.00004 0.00033 D116 -3.14148 -0.00000 0.00000 0.00000 0.00001 -3.14148 D117 0.00009 -0.00000 -0.00001 -0.00000 -0.00001 0.00007 D118 -3.14077 -0.00000 -0.00003 -0.00002 -0.00006 -3.14083 D119 -3.14132 0.00000 0.00000 0.00002 0.00002 -3.14130 D120 0.00101 -0.00000 -0.00002 -0.00000 -0.00002 0.00098 D121 3.13849 -0.00001 -0.00009 -0.00003 -0.00012 3.13836 D122 -0.00030 -0.00000 0.00001 -0.00006 -0.00005 -0.00034 D123 -0.00382 -0.00000 -0.00007 -0.00001 -0.00008 -0.00390 D124 3.14058 0.00000 0.00004 -0.00004 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005045 0.000006 NO RMS Displacement 0.000769 0.000004 NO Predicted change in Energy=-8.083828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964329 7.974035 6.692691 2 9 0 -1.999201 10.813309 2.800649 3 9 0 2.382707 9.367213 -0.039944 4 8 0 1.081534 8.427433 4.474657 5 7 0 1.112605 11.201062 5.092426 6 7 0 2.117790 10.928469 5.948953 7 7 0 2.698577 12.614114 4.558538 8 7 0 -0.488634 7.381006 6.490010 9 7 0 3.763991 4.213961 11.973392 10 6 0 3.042096 11.800630 5.589171 11 6 0 1.476122 12.203012 4.272370 12 6 0 -0.110745 10.433439 5.114545 13 6 0 -0.055580 9.193620 4.181963 14 6 0 -1.352098 8.341127 4.377352 15 6 0 -1.363375 7.116940 3.454800 16 6 0 -1.474683 7.892747 5.806869 17 6 0 -2.183868 7.276137 8.048865 18 6 0 -0.864124 7.032127 7.768585 19 6 0 2.979927 4.694407 11.262385 20 6 0 0.123488 6.438731 8.679648 21 6 0 -0.113859 6.365099 10.059734 22 6 0 0.816690 5.791740 10.909721 23 6 0 2.015249 5.284299 10.388795 24 6 0 2.267909 5.359659 9.012912 25 6 0 1.327674 5.932361 8.171494 26 6 0 0.066543 9.647722 2.732762 27 6 0 1.183008 9.292879 1.975273 28 6 0 1.296164 9.724606 0.663010 29 6 0 0.330660 10.509629 0.053171 30 6 0 -0.787864 10.870763 0.796634 31 6 0 -0.899000 10.438856 2.107822 32 1 0 3.996919 11.854621 6.094912 33 1 0 0.827077 12.598256 3.503308 34 1 0 0.904497 7.985768 5.327790 35 1 0 -2.211651 8.974406 4.140667 36 1 0 -2.733966 7.067882 8.955353 37 1 0 -1.026737 6.774568 10.479707 38 1 0 0.626016 5.741640 11.976284 39 1 0 3.195730 4.967166 8.610686 40 1 0 1.517950 5.984780 7.105368 41 1 0 1.957398 8.680355 2.419892 42 1 0 0.453498 10.828422 -0.975736 43 1 0 -1.575903 11.482940 0.372126 44 1 0 -0.940636 11.085007 4.835930 45 1 0 -0.254049 10.108770 6.146668 46 1 0 -0.481015 6.499054 3.636825 47 1 0 -2.256519 6.513169 3.634543 48 1 0 -1.363344 7.425073 2.406393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913343 0.000000 3 F 8.709770 5.418604 0.000000 4 O 4.636189 4.240947 4.791435 0.000000 5 N 5.440215 3.884061 5.596193 2.841763 0.000000 6 N 5.925349 5.184081 6.194723 3.082622 1.348460 7 N 7.625841 5.329370 5.638100 4.488893 2.190220 8 N 2.553787 5.260599 7.404722 2.760812 4.371502 9 N 9.343140 12.684834 13.144740 9.009992 10.158599 10 C 7.206783 5.845112 6.167921 4.057636 2.080667 11 C 6.592405 4.021828 5.240200 3.801528 1.344820 12 C 4.084379 3.010762 5.824337 2.419720 1.444409 13 C 4.031371 2.882548 4.878512 1.402048 2.494679 14 C 2.845142 3.002736 5.874872 2.437105 3.842567 15 C 3.712358 3.807274 5.595542 2.955517 5.048995 16 C 1.735031 4.223999 7.158123 2.931710 4.260215 17 C 1.713298 6.331624 9.521293 4.976273 5.917119 18 C 2.540787 6.345560 8.773121 4.072153 5.333789 19 C 8.183657 11.568649 12.244770 7.975753 9.159248 20 C 3.979921 7.629245 9.471608 4.749183 6.043700 21 C 4.695831 8.719828 10.828158 6.072501 7.040234 22 C 6.069750 9.944971 11.624610 6.958956 7.949166 23 C 6.759591 10.211060 11.205526 6.762260 7.992145 24 C 6.292433 9.302835 9.900902 5.604863 7.129301 25 C 4.977609 7.983591 8.963203 4.466831 6.106236 26 C 5.260080 2.372867 3.623699 2.356588 3.012495 27 C 6.418238 3.622072 2.346465 2.646925 3.655511 28 C 7.587711 4.076053 1.342553 4.032044 4.672616 29 C 7.833863 3.615122 2.350464 4.944581 5.146223 30 C 6.920369 2.342373 3.607360 4.795035 4.709003 31 C 5.600174 1.353022 4.065822 3.683781 3.679045 32 H 7.992200 6.920256 6.813907 4.782292 3.122721 33 H 6.777193 3.415788 5.041255 4.289992 2.135175 34 H 4.102549 4.776284 5.736380 0.976855 3.230606 35 H 2.842550 2.285246 6.224141 3.354965 4.112726 36 H 2.448228 7.242133 10.601067 6.040120 6.841161 37 H 4.419783 8.730696 11.358220 6.575515 7.293382 38 H 6.766870 10.807677 12.673613 7.980939 8.799407 39 H 7.118027 9.742753 9.739343 5.792237 7.455134 40 H 4.921205 7.363128 7.952618 3.616304 5.605875 41 H 6.555844 4.511003 2.589103 2.247925 3.769626 42 H 8.867572 4.503004 2.594743 5.988820 6.115217 43 H 7.361363 2.554468 4.507405 5.764447 5.439555 44 H 4.149824 2.310140 6.145695 3.358927 2.072452 45 H 3.492971 3.838981 6.765838 2.721451 2.042614 46 H 4.204847 4.649395 5.472281 2.619573 5.173710 47 H 3.462282 4.387802 6.570375 3.938628 5.954222 48 H 4.608347 3.469855 4.877434 3.355572 5.253873 6 7 8 9 10 6 N 0.000000 7 N 2.260966 0.000000 8 N 4.435164 6.424509 0.000000 9 N 9.169976 11.255121 7.627744 0.000000 10 C 1.320776 1.357190 5.728058 9.941678 0.000000 11 C 2.201620 1.321096 5.659499 11.329829 2.085222 12 C 2.430567 3.599552 3.369280 10.036895 3.469133 13 C 3.294768 4.407604 2.966510 10.004624 4.286296 14 C 4.604823 5.890605 2.476030 10.045282 5.722378 15 C 5.732981 6.923628 3.169764 10.357779 6.775003 16 C 4.705493 6.423842 1.304167 8.888374 5.976641 17 C 6.021081 8.032102 2.305395 7.756021 7.337018 18 C 5.233006 7.359064 1.377485 6.858711 6.538121 19 C 8.236465 10.379907 6.482614 1.162376 9.093274 20 C 5.620648 7.858117 2.461116 5.389955 6.842462 21 C 6.534762 8.787670 3.730342 4.829825 7.713040 22 C 7.258654 9.509144 4.874780 3.508186 8.328712 23 C 7.181878 9.390689 5.085877 2.591268 8.158026 24 C 6.357832 8.523735 4.248460 3.509320 7.335359 25 C 5.524949 7.718721 2.867915 4.831456 6.636582 26 C 4.023906 4.365839 4.423023 11.339583 4.652742 27 C 4.397625 4.472226 5.180009 11.507358 4.775488 28 C 5.483206 5.048877 6.529311 12.821160 5.623630 29 C 6.174910 5.507651 7.203639 13.910962 6.298084 30 C 5.915450 5.417238 6.684495 13.782319 6.204970 31 C 4.908669 4.866242 5.359330 12.562734 5.431984 32 H 2.100044 2.150108 6.347403 9.643157 1.081839 33 H 3.230373 2.148552 6.153957 12.274535 3.145368 34 H 3.243056 5.023152 1.912408 8.158877 4.380733 35 H 5.082550 6.126372 3.320711 10.941742 6.139020 36 H 6.890726 8.922174 3.349250 7.712125 8.191030 37 H 6.904395 9.112547 4.071241 5.633727 8.107654 38 H 8.090569 10.322276 5.833453 3.490085 9.129295 39 H 6.616941 8.668500 4.888602 3.492568 7.473245 40 H 5.112451 7.199187 2.520811 5.646075 6.200483 41 H 4.187364 4.538459 4.923133 10.699618 4.577884 42 H 7.122584 6.233559 8.277056 14.912760 7.123485 43 H 6.712064 6.089070 7.445570 14.694962 6.974554 44 H 3.258420 3.957144 4.081656 10.967597 4.116023 45 H 2.517265 4.185321 2.759277 9.211088 3.746701 46 H 5.632001 6.953655 2.986396 9.630166 6.658128 47 H 6.632190 7.913803 3.468753 10.538942 7.736481 48 H 6.077977 6.932321 4.176480 11.319377 6.977354 11 12 13 14 15 11 C 0.000000 12 C 2.521665 0.000000 13 C 3.377977 1.552387 0.000000 14 C 4.787902 2.542083 1.563931 0.000000 15 C 5.882116 3.914461 2.559627 1.532926 0.000000 16 C 5.444293 2.965596 2.519214 1.503193 2.479212 17 C 7.206354 4.782952 4.812408 3.912295 4.669474 18 C 6.666208 4.379547 4.264932 3.667704 4.343407 19 C 10.368263 8.960171 8.921299 8.914520 9.256960 20 C 7.381101 5.359339 5.277371 4.930133 5.474466 21 C 8.372744 6.403615 6.523198 6.142261 6.764001 22 C 9.251685 7.482617 7.589227 7.339949 7.879384 23 C 9.250400 7.671454 7.622066 7.537949 7.928050 24 C 8.362485 6.826310 6.590594 6.594090 6.867814 25 C 7.385544 5.627938 5.335312 5.232480 5.558073 26 C 3.299517 2.514294 1.523584 2.534642 2.995139 27 C 3.719065 3.581858 2.532476 3.619749 3.661663 28 C 4.382050 4.722077 3.806862 4.766933 4.654800 29 C 4.688418 5.081157 4.350631 5.121779 5.094229 30 C 4.356749 4.392505 3.848312 4.420290 4.635541 31 C 3.665886 3.108338 2.562037 3.123545 3.614571 32 H 3.130088 4.455758 5.211818 6.626209 7.625521 33 H 1.081172 2.856926 3.582067 4.861678 5.902987 34 H 4.384724 2.658436 1.921866 2.474233 3.066952 35 H 4.903153 2.736973 2.167579 1.093569 2.154105 36 H 8.125560 5.741086 5.871776 4.948616 5.668951 37 H 8.617618 6.558303 6.815903 6.308621 7.041297 38 H 10.090704 8.345014 8.551735 8.271277 8.858037 39 H 8.610198 7.282576 6.931632 7.070182 7.210418 40 H 6.833303 5.138734 4.617244 4.607778 4.786488 41 H 4.009041 3.822522 2.724045 3.859986 3.813507 42 H 5.520677 6.129104 5.434483 6.172712 6.058529 43 H 5.004524 5.073330 4.697577 5.095382 5.348832 44 H 2.721811 1.091278 2.188228 2.812201 4.222770 45 H 3.300354 1.091432 2.176455 2.731438 4.174663 46 H 6.063780 4.219021 2.781879 2.168040 1.092463 47 H 6.834745 4.707789 3.511213 2.170523 1.092956 48 H 5.862860 4.237141 2.826774 2.173468 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430987 0.000000 18 C 2.227505 1.371066 0.000000 19 C 7.735346 6.607330 5.696341 0.000000 20 C 3.594604 2.534369 1.468854 4.227580 0.000000 21 C 4.719365 3.026305 2.501437 3.716058 1.402280 22 C 5.975259 4.403553 3.772324 2.451143 2.423293 23 C 6.322790 5.203391 4.267458 1.428892 2.798689 24 C 5.540960 4.941720 3.762331 2.451460 2.423634 25 C 4.157856 3.761875 2.485116 3.716998 1.401676 26 C 3.860757 6.240971 5.750390 10.284823 6.757686 27 C 4.868759 7.231295 6.547077 10.517857 7.363246 28 C 6.123119 8.523877 7.899714 11.852624 8.742919 29 C 6.573612 8.983843 8.546820 12.902786 9.541029 30 C 5.868795 8.213709 7.959211 12.723032 9.089301 31 C 4.527365 6.851983 6.606910 11.482629 7.761146 32 H 6.761497 7.936156 7.048927 8.888516 7.142563 33 H 5.722439 7.619241 7.213497 11.283123 8.076465 34 H 2.428717 4.176820 3.161477 7.096470 3.773361 35 H 2.118805 4.261326 4.330134 9.797434 5.699550 36 H 3.489863 1.080601 2.214950 6.603359 2.938858 37 H 4.825598 2.738525 2.728180 4.581813 2.162410 38 H 6.863081 5.067026 4.646570 2.673432 3.406799 39 H 6.183298 5.881077 4.632021 2.674411 3.407188 40 H 3.779191 4.032523 2.685343 4.591647 2.151500 41 H 4.885808 7.127920 6.267867 9.753103 6.897293 42 H 7.638050 10.050764 9.623468 13.920509 10.611538 43 H 6.514304 8.774915 8.661638 13.617543 9.866453 44 H 3.379121 5.135764 5.003215 9.874711 6.123269 45 H 2.552679 3.919995 3.531082 8.120620 4.475233 46 H 2.763846 4.792668 4.183585 8.566448 5.079285 47 H 2.689517 4.480361 4.392992 9.429328 5.578805 48 H 3.434290 5.703765 5.399697 10.234702 6.522061 21 22 23 24 25 21 C 0.000000 22 C 1.384608 0.000000 23 C 2.410293 1.401929 0.000000 24 C 2.789187 2.427059 1.400918 0.000000 25 C 2.414691 2.789044 2.410222 1.385645 0.000000 26 C 8.030733 9.071602 9.025063 7.916678 6.706278 27 C 8.695531 9.602943 9.356747 8.134839 7.050331 28 C 10.078337 10.986010 10.715611 9.471955 8.411864 29 C 10.840019 11.847336 11.703292 10.514375 9.372971 30 C 10.322805 11.430030 11.448825 10.354576 9.124247 31 C 8.969105 10.100134 10.180218 9.138262 7.876211 32 H 7.921689 8.369873 8.095282 7.327260 6.819841 33 H 9.095291 10.059012 10.115120 9.210267 8.153325 34 H 5.104401 5.998285 5.843414 4.726042 3.533018 35 H 6.800335 8.069714 8.397778 7.541328 6.166719 36 H 2.928911 4.249147 5.271714 5.285839 4.289611 37 H 1.085075 2.132859 3.388635 3.874035 3.403001 38 H 2.146924 1.084631 2.158529 3.409295 3.873645 39 H 3.873931 3.409592 2.157726 1.084753 2.148051 40 H 3.396427 3.873258 3.393947 2.142881 1.084240 41 H 8.247284 9.040050 8.662561 7.388596 6.405384 42 H 11.917413 12.913720 12.740838 11.531373 10.411888 43 H 11.053488 12.212909 12.314755 11.266439 10.003491 44 H 7.088669 8.246079 8.556857 7.779561 6.543775 45 H 5.417269 6.516893 6.813287 6.093413 4.903485 46 H 6.434789 7.421546 7.300416 6.144682 4.914847 47 H 6.774658 7.930529 8.085670 7.122351 5.810998 48 H 7.826773 8.928993 8.928413 7.816523 6.534995 26 27 28 29 30 26 C 0.000000 27 C 1.395062 0.000000 28 C 2.408683 1.386083 0.000000 29 C 2.827163 2.429290 1.385771 0.000000 30 C 2.444265 2.786260 2.382164 1.390774 0.000000 31 C 1.395964 2.380249 2.723303 2.395550 1.384958 32 H 5.623372 5.608212 6.429354 7.193962 7.206516 33 H 3.142898 3.658838 4.067579 4.063525 3.594210 34 H 3.193497 3.609082 4.993709 5.875437 5.631931 35 H 2.761470 4.039067 4.996166 5.052512 4.099500 36 H 7.295139 8.307515 9.594951 10.024290 9.209446 37 H 8.334592 9.140583 10.510287 11.158219 10.516548 38 H 10.050532 10.627406 12.012631 12.844515 12.381096 39 H 8.139374 8.172610 9.455535 10.590495 10.572648 40 H 5.885865 6.113394 7.452481 8.462706 8.306006 41 H 2.146863 1.082845 2.148098 3.404980 3.869020 42 H 3.911105 3.405662 2.148019 1.084144 2.164271 43 H 3.411489 3.870147 3.380107 2.164267 1.084423 44 H 2.739254 3.988100 4.926178 4.982172 4.047857 45 H 3.459784 4.486798 5.711502 6.134597 5.430328 46 H 3.321333 3.651737 4.733511 5.439310 5.222325 47 H 4.004403 4.723379 5.636036 5.957467 5.403638 48 H 2.662941 3.187235 3.924311 4.233413 3.846463 31 32 33 34 35 31 C 0.000000 32 H 6.470803 0.000000 33 H 3.096729 4.161406 0.000000 34 H 4.431527 5.011943 4.960823 0.000000 35 H 2.828450 7.117657 4.772042 3.478080 0.000000 36 H 7.849793 8.740698 8.543468 5.219209 5.204694 37 H 9.139573 8.382750 9.274811 5.633731 6.813716 38 H 11.035219 9.128092 10.901602 7.022545 8.938681 39 H 9.433634 7.376182 9.483109 5.013893 8.079530 40 H 7.117296 6.451460 7.562420 2.745918 5.624698 41 H 3.368786 5.267009 4.219166 3.169688 4.519790 42 H 3.389593 7.975148 4.830498 6.929540 6.059536 43 H 2.135638 7.996547 4.101529 6.552953 4.571523 44 H 2.803893 5.153328 2.681532 3.640292 2.559981 45 H 4.103316 4.595803 3.788632 2.553415 3.023743 46 H 4.246716 7.401093 6.239326 2.643733 3.062078 47 H 4.425467 8.584289 6.823054 3.876552 2.513138 48 H 3.063927 7.871371 5.723896 3.740593 2.475432 36 37 38 39 40 36 H 0.000000 37 H 2.307449 0.000000 38 H 4.708973 2.457291 0.000000 39 H 6.300246 4.958747 4.304706 0.000000 40 H 4.761758 4.299460 4.957871 2.473149 0.000000 41 H 8.204950 8.803278 10.086290 7.324423 5.423368 42 H 11.087295 12.241406 13.916176 11.566056 9.481465 43 H 9.721400 11.163939 13.132687 11.536796 9.227038 44 H 6.026854 7.102079 9.054868 8.293751 6.099780 45 H 4.825525 5.521700 7.336945 6.663967 4.589812 46 H 5.803972 6.870135 8.446643 6.372161 4.036228 47 H 5.370910 6.959667 8.859397 7.541826 5.154846 48 H 6.700378 8.106471 9.918383 8.082061 5.697075 41 42 43 44 45 41 H 0.000000 42 H 4.290245 0.000000 43 H 4.952984 2.522617 0.000000 44 H 4.474170 5.982048 4.526307 0.000000 45 H 4.562864 7.193551 6.081199 1.772704 0.000000 46 H 3.490681 6.394721 6.057735 4.762360 4.402372 47 H 4.891745 6.871701 5.983747 4.906790 4.821722 48 H 3.550104 5.130545 4.544195 4.413213 4.735232 46 47 48 46 H 0.000000 47 H 1.775561 0.000000 48 H 1.774817 1.771351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304848 0.0724285 0.0656289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9512421165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.001846 0.000309 -0.000107 Rot= 1.000000 -0.000004 -0.000022 0.000043 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2777 383. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949940 A.U. after 7 cycles NFock= 7 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 0.000002907 -0.000005021 0.000009162 2 9 0.000006448 -0.000005284 -0.000001396 3 9 0.000002643 0.000000676 -0.000003434 4 8 0.000020277 0.000008745 -0.000032505 5 7 -0.000000478 0.000016513 0.000000849 6 7 -0.000000604 0.000000483 0.000017717 7 7 -0.000003761 0.000015903 0.000004917 8 7 -0.000000724 0.000004619 -0.000012672 9 7 -0.000001316 0.000004207 -0.000005073 10 6 -0.000006077 -0.000016379 -0.000013002 11 6 0.000008611 -0.000019033 -0.000006115 12 6 0.000004002 -0.000004439 -0.000004640 13 6 0.000004810 0.000019444 -0.000012492 14 6 -0.000003027 -0.000017822 -0.000008207 15 6 0.000000219 0.000000649 0.000003456 16 6 -0.000012927 0.000002554 0.000009928 17 6 -0.000000485 0.000015495 -0.000011273 18 6 0.000003538 -0.000011727 0.000013598 19 6 -0.000001205 -0.000010603 0.000005959 20 6 0.000002032 0.000002503 -0.000010966 21 6 -0.000003346 -0.000004131 -0.000004213 22 6 0.000000119 0.000001087 -0.000002081 23 6 0.000000934 0.000001789 -0.000001522 24 6 -0.000003092 0.000001564 -0.000003250 25 6 0.000001015 0.000005367 0.000003550 26 6 -0.000001456 0.000002878 0.000001926 27 6 0.000004407 -0.000000293 -0.000001529 28 6 -0.000007119 0.000002041 0.000003808 29 6 0.000005537 0.000000493 -0.000000738 30 6 -0.000000596 0.000001269 0.000002017 31 6 -0.000011279 0.000009868 -0.000001140 32 1 -0.000000557 0.000000363 0.000000090 33 1 -0.000001544 0.000001130 0.000001341 34 1 -0.000004303 -0.000026425 0.000048517 35 1 -0.000001011 0.000002905 0.000003539 36 1 -0.000002572 0.000000654 -0.000000797 37 1 0.000000466 -0.000004854 0.000003172 38 1 -0.000001184 -0.000001271 -0.000000179 39 1 -0.000000032 -0.000000748 -0.000001423 40 1 0.000001707 -0.000004270 -0.000000231 41 1 -0.000001876 0.000000548 -0.000000036 42 1 -0.000000324 0.000000871 0.000000901 43 1 0.000000328 0.000001172 -0.000000705 44 1 -0.000000207 0.000001076 0.000004622 45 1 0.000001874 -0.000000088 0.000002119 46 1 0.000000005 0.000001868 -0.000001175 47 1 -0.000000215 0.000000684 -0.000001665 48 1 -0.000000562 0.000002969 0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048517 RMS 0.000008249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055161 RMS 0.000005159 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= -7.21D-08 DEPred=-8.08D-08 R= 8.92D-01 Trust test= 8.92D-01 RLast= 4.37D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00314 0.00340 0.00646 0.00799 Eigenvalues --- 0.00957 0.01063 0.01308 0.01595 0.01625 Eigenvalues --- 0.01802 0.01882 0.02059 0.02066 0.02079 Eigenvalues --- 0.02140 0.02147 0.02181 0.02183 0.02185 Eigenvalues --- 0.02188 0.02211 0.02217 0.02218 0.02236 Eigenvalues --- 0.02243 0.02251 0.02261 0.02268 0.02277 Eigenvalues --- 0.02391 0.02479 0.02513 0.03094 0.03260 Eigenvalues --- 0.04388 0.04680 0.04768 0.05155 0.05458 Eigenvalues --- 0.05570 0.05625 0.05946 0.05969 0.06604 Eigenvalues --- 0.07007 0.08345 0.08523 0.09590 0.12708 Eigenvalues --- 0.15289 0.15693 0.15860 0.15985 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16019 0.16041 0.16219 0.16724 0.18321 Eigenvalues --- 0.18930 0.19519 0.20825 0.22033 0.22345 Eigenvalues --- 0.22583 0.22895 0.23364 0.23388 0.23912 Eigenvalues --- 0.23990 0.24600 0.24836 0.24971 0.25005 Eigenvalues --- 0.25024 0.25135 0.25253 0.25835 0.26457 Eigenvalues --- 0.27690 0.27929 0.29299 0.30155 0.30803 Eigenvalues --- 0.31432 0.33436 0.34107 0.34453 0.34482 Eigenvalues --- 0.34528 0.34592 0.34717 0.34796 0.35324 Eigenvalues --- 0.35419 0.35452 0.35476 0.35486 0.35499 Eigenvalues --- 0.35660 0.35831 0.35930 0.36020 0.36393 Eigenvalues --- 0.39464 0.40212 0.41026 0.41734 0.42453 Eigenvalues --- 0.43049 0.43312 0.45516 0.46536 0.46625 Eigenvalues --- 0.46829 0.46919 0.47052 0.47538 0.47722 Eigenvalues --- 0.47947 0.48139 0.50003 0.51295 0.52513 Eigenvalues --- 0.53338 0.54334 0.55409 0.57914 0.59837 Eigenvalues --- 0.63273 0.67472 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.16230433D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23200 0.03138 -0.20431 -0.09013 -0.00452 RFO-DIIS coefs: -0.11644 0.07355 0.04265 0.01596 0.01987 Iteration 1 RMS(Cart)= 0.00044397 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27873 -0.00000 0.00007 -0.00003 0.00004 3.27877 R2 3.23766 -0.00001 0.00002 -0.00004 -0.00002 3.23764 R3 2.55684 -0.00001 -0.00001 -0.00001 -0.00002 2.55682 R4 2.53706 0.00000 0.00003 -0.00001 0.00002 2.53708 R5 2.64949 0.00003 0.00000 0.00005 0.00005 2.64954 R6 1.84599 0.00006 -0.00007 0.00013 0.00006 1.84604 R7 2.54822 0.00000 0.00003 -0.00001 0.00002 2.54824 R8 2.54134 -0.00001 -0.00003 0.00001 -0.00003 2.54131 R9 2.72954 -0.00001 0.00000 0.00001 0.00001 2.72955 R10 2.49591 -0.00000 -0.00001 0.00000 -0.00001 2.49590 R11 2.56472 0.00000 0.00000 0.00001 0.00001 2.56473 R12 2.49651 -0.00000 0.00002 -0.00001 0.00001 2.49652 R13 2.46452 -0.00001 -0.00005 0.00001 -0.00004 2.46448 R14 2.60307 0.00000 0.00002 -0.00001 0.00002 2.60308 R15 2.19657 -0.00001 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00001 -0.00000 0.00000 2.04312 R18 2.93359 -0.00000 -0.00007 0.00005 -0.00002 2.93357 R19 2.06222 -0.00000 0.00001 -0.00001 0.00000 2.06222 R20 2.06251 0.00000 0.00001 -0.00001 0.00000 2.06251 R21 2.95540 0.00001 -0.00006 0.00012 0.00006 2.95546 R22 2.87916 0.00000 -0.00009 0.00008 -0.00002 2.87914 R23 2.89681 -0.00000 -0.00001 -0.00001 -0.00002 2.89679 R24 2.84062 -0.00000 -0.00003 0.00002 -0.00001 2.84061 R25 2.06655 0.00000 0.00001 -0.00001 -0.00001 2.06654 R26 2.06446 -0.00000 -0.00001 0.00000 -0.00001 2.06445 R27 2.06539 -0.00000 0.00002 -0.00001 0.00001 2.06539 R28 2.06500 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59094 0.00000 -0.00001 0.00001 0.00001 2.59094 R30 2.04204 0.00000 -0.00001 0.00001 0.00000 2.04204 R31 2.77573 -0.00001 0.00001 -0.00002 -0.00002 2.77572 R32 2.70021 0.00000 0.00002 -0.00001 0.00001 2.70022 R33 2.64993 0.00000 -0.00003 0.00002 -0.00001 2.64992 R34 2.64878 -0.00000 -0.00002 0.00002 -0.00000 2.64878 R35 2.61653 -0.00000 0.00002 -0.00002 0.00000 2.61653 R36 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05049 R37 2.64926 -0.00000 -0.00004 0.00002 -0.00001 2.64925 R38 2.04965 0.00000 -0.00001 0.00000 -0.00000 2.04965 R39 2.64735 0.00000 -0.00001 0.00001 -0.00000 2.64735 R40 2.61849 -0.00000 0.00001 -0.00002 -0.00000 2.61849 R41 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04988 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R43 2.63628 0.00000 -0.00000 0.00001 0.00001 2.63629 R44 2.63799 0.00001 -0.00002 0.00003 0.00001 2.63800 R45 2.61932 0.00000 -0.00003 0.00001 -0.00001 2.61930 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R48 2.62818 0.00000 -0.00000 -0.00000 -0.00000 2.62818 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00002 -0.00000 0.00001 2.61720 R51 2.04926 0.00000 -0.00000 0.00000 0.00000 2.04926 A1 1.56474 -0.00000 -0.00003 0.00001 -0.00002 1.56472 A2 1.85711 0.00001 -0.00003 0.00008 0.00005 1.85716 A3 1.91394 0.00001 -0.00000 0.00001 0.00001 1.91394 A4 2.11086 -0.00000 -0.00004 0.00002 -0.00002 2.11083 A5 2.25780 -0.00001 0.00003 -0.00002 0.00001 2.25782 A6 1.78764 -0.00001 0.00000 -0.00002 -0.00001 1.78763 A7 1.78461 -0.00001 -0.00000 -0.00001 -0.00001 1.78459 A8 1.96003 -0.00000 0.00003 -0.00003 0.00001 1.96004 A9 2.01034 0.00001 -0.00001 0.00002 0.00001 2.01035 A10 2.12148 -0.00000 0.00002 -0.00001 0.00001 2.12149 A11 2.15134 -0.00000 -0.00001 -0.00001 -0.00002 2.15132 A12 1.92824 0.00000 0.00001 0.00000 0.00001 1.92825 A13 2.14582 -0.00000 0.00001 -0.00002 -0.00001 2.14581 A14 2.20908 0.00000 -0.00002 0.00002 -0.00000 2.20908 A15 1.96616 -0.00000 -0.00001 0.00002 0.00001 1.96617 A16 1.89956 0.00000 -0.00004 0.00003 -0.00002 1.89954 A17 1.85853 0.00000 -0.00003 0.00000 -0.00003 1.85850 A18 1.92890 0.00000 -0.00001 -0.00000 -0.00001 1.92889 A19 1.91260 0.00000 0.00005 -0.00001 0.00004 1.91264 A20 1.89568 -0.00000 0.00004 -0.00004 -0.00000 1.89568 A21 1.91756 -0.00000 -0.00001 -0.00001 -0.00002 1.91754 A22 1.92666 -0.00000 -0.00006 0.00001 -0.00005 1.92661 A23 1.87176 0.00001 -0.00004 0.00008 0.00004 1.87179 A24 1.90798 0.00000 0.00001 -0.00001 -0.00000 1.90798 A25 1.91370 -0.00000 0.00006 -0.00005 0.00001 1.91371 A26 1.92597 -0.00000 0.00005 -0.00003 0.00002 1.92599 A27 1.94574 -0.00000 -0.00000 -0.00000 -0.00000 1.94574 A28 1.92731 -0.00001 -0.00010 0.00005 -0.00006 1.92725 A29 1.88484 0.00000 0.00005 -0.00002 0.00003 1.88487 A30 1.91083 0.00001 0.00002 0.00004 0.00007 1.91090 A31 1.90331 -0.00000 -0.00001 0.00001 0.00000 1.90332 A32 1.89069 -0.00000 0.00005 -0.00008 -0.00003 1.89065 A33 1.92352 -0.00000 0.00005 -0.00000 0.00004 1.92357 A34 1.92644 0.00000 -0.00002 0.00002 -0.00000 1.92644 A35 1.93073 -0.00000 -0.00001 -0.00003 -0.00005 1.93069 A36 1.89671 0.00000 -0.00001 0.00002 0.00001 1.89672 A37 1.89581 0.00000 0.00001 -0.00000 0.00001 1.89581 A38 1.88975 0.00000 -0.00000 -0.00000 -0.00001 1.88975 A39 1.98242 0.00000 -0.00001 0.00002 0.00001 1.98243 A40 2.14310 0.00001 -0.00008 0.00008 -0.00000 2.14310 A41 2.15739 -0.00002 0.00009 -0.00010 -0.00001 2.15738 A42 1.92747 0.00000 0.00003 -0.00000 0.00003 1.92750 A43 2.10671 -0.00000 0.00002 -0.00003 -0.00002 2.10669 A44 2.24875 0.00000 -0.00004 0.00003 -0.00001 2.24874 A45 1.99003 -0.00001 -0.00003 0.00001 -0.00002 1.99000 A46 2.08835 -0.00000 0.00002 -0.00003 -0.00002 2.08833 A47 2.20471 0.00001 0.00002 0.00002 0.00004 2.20475 A48 2.11513 -0.00000 0.00004 -0.00003 0.00001 2.11514 A49 2.09291 0.00000 -0.00001 0.00002 0.00000 2.09292 A50 2.07514 -0.00000 -0.00003 0.00001 -0.00002 2.07513 A51 2.10849 0.00000 0.00002 -0.00001 0.00001 2.10850 A52 2.09844 0.00000 -0.00000 0.00004 0.00003 2.09848 A53 2.07610 -0.00000 -0.00001 -0.00003 -0.00004 2.07606 A54 2.09019 0.00000 0.00002 -0.00001 0.00001 2.09020 A55 2.09976 -0.00000 0.00000 -0.00001 -0.00001 2.09975 A56 2.09320 0.00000 -0.00002 0.00002 0.00001 2.09320 A57 2.09375 -0.00000 0.00002 -0.00001 0.00001 2.09376 A58 2.09543 0.00000 0.00001 -0.00001 0.00000 2.09543 A59 2.09400 -0.00000 -0.00003 0.00002 -0.00001 2.09399 A60 2.09006 0.00000 0.00001 -0.00001 0.00000 2.09006 A61 2.09321 0.00000 -0.00002 0.00002 0.00000 2.09321 A62 2.09991 -0.00000 0.00001 -0.00001 -0.00000 2.09991 A63 2.10844 0.00000 0.00001 -0.00000 0.00001 2.10846 A64 2.08263 0.00000 -0.00005 0.00005 -0.00001 2.08262 A65 2.09208 -0.00000 0.00004 -0.00004 -0.00001 2.09208 A66 2.09996 0.00000 0.00002 -0.00001 0.00001 2.09997 A67 2.14039 -0.00000 -0.00003 0.00003 -0.00000 2.14039 A68 2.04273 -0.00000 0.00001 -0.00002 -0.00000 2.04273 A69 2.09459 -0.00000 -0.00001 0.00001 -0.00001 2.09459 A70 2.08663 -0.00000 0.00005 -0.00003 0.00002 2.08665 A71 2.10196 0.00000 -0.00004 0.00002 -0.00002 2.10195 A72 2.07016 0.00000 -0.00002 0.00002 -0.00001 2.07015 A73 2.07630 -0.00000 -0.00000 -0.00001 -0.00001 2.07629 A74 2.13673 0.00000 0.00003 -0.00001 0.00002 2.13674 A75 2.06257 0.00000 -0.00002 0.00001 -0.00001 2.06256 A76 2.10051 -0.00000 0.00002 -0.00001 0.00001 2.10052 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08249 -0.00000 0.00001 -0.00001 0.00000 2.08249 A79 2.11971 -0.00000 0.00001 -0.00001 -0.00000 2.11971 A80 2.08099 0.00000 -0.00002 0.00002 0.00000 2.08099 A81 2.08292 -0.00000 0.00000 -0.00000 -0.00000 2.08292 A82 2.05299 0.00000 0.00001 -0.00001 0.00000 2.05300 A83 2.14726 -0.00000 -0.00001 0.00001 0.00000 2.14726 A84 3.14109 0.00000 0.00002 0.00000 0.00003 3.14112 A85 3.14241 -0.00001 -0.00003 -0.00017 -0.00020 3.14221 D1 0.00069 -0.00000 -0.00004 0.00001 -0.00004 0.00065 D2 3.11754 0.00000 0.00009 -0.00002 0.00007 3.11761 D3 0.00684 -0.00000 0.00007 -0.00007 -0.00001 0.00683 D4 -3.11243 -0.00000 -0.00010 0.00005 -0.00005 -3.11248 D5 1.27154 -0.00000 0.00031 -0.00021 0.00011 1.27164 D6 -0.83397 -0.00000 0.00035 -0.00020 0.00015 -0.83382 D7 -2.93279 -0.00000 0.00036 -0.00022 0.00013 -2.93266 D8 0.00266 -0.00000 0.00004 -0.00007 -0.00003 0.00264 D9 3.11074 -0.00000 -0.00024 -0.00000 -0.00024 3.11050 D10 -0.00360 -0.00000 -0.00008 -0.00006 -0.00014 -0.00374 D11 -3.13512 0.00000 0.00005 0.00004 0.00009 -3.13503 D12 -3.10801 -0.00000 0.00024 -0.00014 0.00010 -3.10792 D13 0.04365 0.00000 0.00036 -0.00003 0.00033 0.04398 D14 -1.56525 -0.00000 0.00004 -0.00010 -0.00005 -1.56530 D15 2.57235 -0.00000 0.00009 -0.00013 -0.00004 2.57230 D16 0.53178 -0.00000 0.00008 -0.00009 -0.00001 0.53177 D17 1.53552 -0.00001 -0.00030 -0.00001 -0.00031 1.53521 D18 -0.61007 -0.00000 -0.00025 -0.00005 -0.00030 -0.61037 D19 -2.65063 -0.00000 -0.00026 -0.00001 -0.00027 -2.65091 D20 -0.00097 0.00001 0.00001 0.00018 0.00019 -0.00078 D21 3.13322 -0.00000 -0.00004 -0.00003 -0.00007 3.13315 D22 -0.00109 -0.00001 -0.00005 -0.00022 -0.00027 -0.00136 D23 -3.13513 -0.00000 -0.00000 -0.00001 -0.00001 -3.13514 D24 0.00276 0.00001 0.00007 0.00016 0.00023 0.00299 D25 3.13383 0.00000 -0.00006 0.00005 -0.00001 3.13382 D26 -0.00808 0.00000 0.00001 0.00006 0.00007 -0.00801 D27 -3.12469 -0.00000 -0.00012 0.00009 -0.00004 -3.12473 D28 0.01368 -0.00000 0.00004 -0.00012 -0.00008 0.01360 D29 3.14110 -0.00000 0.00002 -0.00005 -0.00003 3.14107 D30 0.92235 0.00000 0.00018 -0.00000 0.00018 0.92252 D31 3.03910 0.00000 0.00010 0.00000 0.00010 3.03920 D32 -1.13061 -0.00000 0.00020 -0.00006 0.00013 -1.13047 D33 3.05144 0.00000 0.00011 0.00005 0.00016 3.05160 D34 -1.11500 0.00000 0.00003 0.00005 0.00008 -1.11491 D35 0.99848 -0.00000 0.00013 -0.00001 0.00012 0.99860 D36 -1.14325 0.00000 0.00019 -0.00001 0.00018 -1.14307 D37 0.97350 0.00000 0.00011 -0.00001 0.00010 0.97361 D38 3.08698 -0.00000 0.00021 -0.00007 0.00014 3.08712 D39 -1.05211 -0.00000 0.00006 -0.00003 0.00004 -1.05207 D40 1.07616 0.00000 0.00002 0.00006 0.00008 1.07624 D41 3.14053 -0.00000 0.00005 -0.00003 0.00002 3.14055 D42 3.11985 -0.00000 0.00011 -0.00002 0.00009 3.11994 D43 -1.03507 0.00000 0.00007 0.00006 0.00013 -1.03494 D44 1.02931 -0.00000 0.00009 -0.00002 0.00007 1.02938 D45 1.01383 0.00000 0.00001 0.00006 0.00006 1.01390 D46 -3.14108 0.00001 -0.00004 0.00014 0.00011 -3.14098 D47 -1.07671 0.00000 -0.00001 0.00006 0.00005 -1.07666 D48 -0.01296 -0.00000 -0.00002 -0.00004 -0.00006 -0.01301 D49 -3.13865 -0.00000 0.00003 -0.00007 -0.00004 -3.13869 D50 2.06839 -0.00000 -0.00002 -0.00003 -0.00005 2.06834 D51 -1.05730 0.00000 0.00003 -0.00006 -0.00003 -1.05733 D52 -2.11221 -0.00000 0.00005 -0.00008 -0.00003 -2.11224 D53 1.04529 -0.00000 0.00011 -0.00012 -0.00001 1.04528 D54 1.00657 -0.00000 0.00019 -0.00011 0.00008 1.00665 D55 3.10177 -0.00000 0.00019 -0.00008 0.00011 3.10188 D56 -1.09025 -0.00000 0.00016 -0.00009 0.00007 -1.09018 D57 -1.13119 0.00000 0.00030 -0.00020 0.00011 -1.13109 D58 0.96400 0.00000 0.00030 -0.00016 0.00014 0.96414 D59 3.05517 0.00000 0.00027 -0.00017 0.00010 3.05527 D60 3.08616 -0.00000 0.00024 -0.00013 0.00011 3.08627 D61 -1.10183 0.00000 0.00024 -0.00009 0.00014 -1.10169 D62 0.98933 0.00000 0.00021 -0.00011 0.00010 0.98944 D63 2.36330 -0.00000 -0.00059 0.00008 -0.00051 2.36278 D64 -0.80553 0.00000 -0.00045 0.00005 -0.00040 -0.80592 D65 -1.77117 -0.00000 -0.00065 0.00014 -0.00051 -1.77168 D66 1.34319 0.00000 -0.00050 0.00011 -0.00039 1.34280 D67 0.30250 0.00000 -0.00062 0.00012 -0.00049 0.30201 D68 -2.86632 0.00000 -0.00047 0.00010 -0.00037 -2.86670 D69 -0.01289 0.00000 -0.00008 0.00012 0.00005 -0.01284 D70 -3.13920 0.00000 -0.00005 0.00005 -0.00000 -3.13920 D71 3.10407 0.00000 0.00011 -0.00002 0.00009 3.10416 D72 -0.02225 -0.00000 0.00013 -0.00009 0.00004 -0.02221 D73 2.87277 0.00001 0.00059 0.00035 0.00094 2.87371 D74 -0.27014 0.00001 0.00059 0.00035 0.00094 -0.26920 D75 -0.28488 0.00001 0.00057 0.00042 0.00099 -0.28389 D76 2.85540 0.00001 0.00057 0.00042 0.00099 2.85639 D77 3.12999 0.00000 0.00002 0.00005 0.00006 3.13006 D78 -0.03026 0.00000 0.00002 0.00009 0.00011 -0.03015 D79 -0.01029 0.00000 0.00002 0.00005 0.00007 -0.01023 D80 3.11264 0.00000 0.00002 0.00009 0.00011 3.11275 D81 -3.13312 -0.00000 -0.00000 -0.00005 -0.00006 -3.13318 D82 0.00019 -0.00000 0.00003 -0.00009 -0.00006 0.00014 D83 0.00718 -0.00000 -0.00000 -0.00005 -0.00006 0.00713 D84 3.14050 -0.00000 0.00003 -0.00009 -0.00006 3.14044 D85 0.00629 -0.00000 -0.00003 -0.00001 -0.00003 0.00626 D86 3.13850 0.00000 -0.00002 0.00002 -0.00000 3.13850 D87 -3.11688 -0.00000 -0.00003 -0.00005 -0.00008 -3.11695 D88 0.01533 -0.00000 -0.00002 -0.00002 -0.00005 0.01529 D89 3.13913 0.00000 0.00001 -0.00000 0.00000 3.13914 D90 0.00094 -0.00000 0.00001 -0.00003 -0.00001 0.00092 D91 0.00688 -0.00000 0.00000 -0.00003 -0.00003 0.00686 D92 -3.13131 -0.00000 0.00001 -0.00005 -0.00005 -3.13135 D93 3.14099 -0.00000 0.00001 -0.00001 0.00000 3.14100 D94 0.00295 0.00000 -0.00001 0.00001 0.00001 0.00296 D95 -0.00400 0.00000 0.00000 0.00002 0.00002 -0.00398 D96 3.14114 0.00000 -0.00001 0.00004 0.00002 3.14117 D97 -0.00013 0.00000 -0.00001 0.00002 0.00001 -0.00011 D98 -3.13340 0.00000 -0.00004 0.00006 0.00002 -3.13338 D99 3.13790 0.00000 0.00001 0.00000 0.00001 3.13791 D100 0.00463 0.00000 -0.00002 0.00004 0.00002 0.00464 D101 -3.12636 0.00000 0.00000 0.00002 0.00003 -3.12634 D102 0.01453 0.00000 0.00000 0.00004 0.00005 0.01458 D103 0.00019 0.00000 -0.00005 0.00006 0.00001 0.00020 D104 3.14109 0.00000 -0.00005 0.00007 0.00003 3.14112 D105 -0.01227 -0.00000 -0.00007 0.00005 -0.00002 -0.01229 D106 3.12639 -0.00000 0.00004 -0.00006 -0.00003 3.12636 D107 -3.13845 -0.00000 -0.00002 0.00002 0.00000 -3.13845 D108 0.00021 -0.00000 0.00009 -0.00010 -0.00001 0.00020 D109 3.14097 -0.00000 -0.00000 -0.00001 -0.00001 3.14095 D110 -0.00047 0.00000 -0.00002 0.00003 0.00000 -0.00047 D111 0.00008 -0.00000 -0.00000 -0.00002 -0.00003 0.00005 D112 -3.14136 0.00000 -0.00002 0.00001 -0.00002 -3.14138 D113 -3.14111 -0.00000 0.00004 -0.00004 -0.00000 -3.14111 D114 0.00027 0.00000 0.00000 0.00001 0.00002 0.00029 D115 0.00033 -0.00000 0.00006 -0.00007 -0.00002 0.00031 D116 -3.14148 0.00000 0.00002 -0.00002 0.00001 -3.14147 D117 0.00007 0.00000 -0.00002 0.00003 0.00002 0.00009 D118 -3.14083 0.00000 -0.00002 0.00004 0.00001 -3.14082 D119 -3.14130 -0.00000 0.00002 -0.00002 -0.00000 -3.14131 D120 0.00098 0.00000 0.00001 -0.00002 -0.00001 0.00097 D121 3.13836 0.00000 0.00005 -0.00006 -0.00001 3.13835 D122 -0.00034 0.00000 -0.00006 0.00005 -0.00001 -0.00035 D123 -0.00390 0.00000 0.00005 -0.00006 -0.00001 -0.00391 D124 3.14057 -0.00000 -0.00005 0.00005 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002705 0.000006 NO RMS Displacement 0.000444 0.000004 NO Predicted change in Energy=-2.978509D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964136 7.974913 6.693021 2 9 0 -1.999232 10.813149 2.800589 3 9 0 2.382834 9.367289 -0.039865 4 8 0 1.081566 8.427423 4.474759 5 7 0 1.112510 11.201197 5.092301 6 7 0 2.117769 10.928740 5.948805 7 7 0 2.698421 12.614194 4.558086 8 7 0 -0.488679 7.380940 6.490066 9 7 0 3.763965 4.213579 11.973195 10 6 0 3.042077 11.800770 5.588728 11 6 0 1.475985 12.202951 4.272011 12 6 0 -0.110758 10.433437 5.114538 13 6 0 -0.055559 9.193612 4.181982 14 6 0 -1.352067 8.341057 4.377407 15 6 0 -1.363247 7.116798 3.454971 16 6 0 -1.474633 7.892893 5.806985 17 6 0 -2.183722 7.276952 8.049174 18 6 0 -0.864112 7.032371 7.768751 19 6 0 2.979814 4.693979 11.262252 20 6 0 0.123431 6.438757 8.679735 21 6 0 -0.114186 6.364377 10.059729 22 6 0 0.816349 5.790880 10.909641 23 6 0 2.015153 5.284016 10.388738 24 6 0 2.268064 5.360074 9.012940 25 6 0 1.327848 5.932917 8.171600 26 6 0 0.066572 9.647676 2.732778 27 6 0 1.183079 9.292889 1.975317 28 6 0 1.296239 9.724621 0.663063 29 6 0 0.330721 10.509593 0.053183 30 6 0 -0.787850 10.870659 0.796606 31 6 0 -0.899001 10.438753 2.107799 32 1 0 3.996933 11.854879 6.094395 33 1 0 0.826845 12.598106 3.502981 34 1 0 0.904488 7.985664 5.327869 35 1 0 -2.211658 8.974252 4.140659 36 1 0 -2.733755 7.069106 8.955795 37 1 0 -1.027282 6.773318 10.479736 38 1 0 0.625445 5.740208 11.976135 39 1 0 3.196065 4.968009 8.610715 40 1 0 1.518320 5.985859 7.105536 41 1 0 1.957494 8.680395 2.419930 42 1 0 0.453568 10.828385 -0.975722 43 1 0 -1.575911 11.482785 0.372065 44 1 0 -0.940733 11.084923 4.835972 45 1 0 -0.253929 10.108815 6.146696 46 1 0 -0.480919 6.498906 3.637103 47 1 0 -2.256426 6.513057 3.634661 48 1 0 -1.363122 7.424886 2.406553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913008 0.000000 3 F 8.709797 5.418597 0.000000 4 O 4.636072 4.240972 4.791501 0.000000 5 N 5.439693 3.884000 5.596076 2.841854 0.000000 6 N 5.924923 5.184044 6.194559 3.082712 1.348472 7 N 7.625315 5.329212 5.637654 4.488899 2.190219 8 N 2.553798 5.260614 7.404807 2.760844 4.371718 9 N 9.343191 12.684851 13.144652 9.009899 10.158923 10 C 7.206334 5.844990 6.167454 4.057585 2.080663 11 C 6.591833 4.021662 5.239811 3.801484 1.344805 12 C 4.083836 3.010793 5.824307 2.419720 1.444415 13 C 4.031174 2.882535 4.878516 1.402076 2.494687 14 C 2.845153 3.002735 5.874942 2.437111 3.842605 15 C 3.712705 3.807322 5.595687 2.955472 5.049013 16 C 1.735052 4.223922 7.158182 2.931673 4.260160 17 C 1.713286 6.331379 9.521318 4.976157 5.916751 18 C 2.540804 6.345503 8.773197 4.072127 5.333810 19 C 8.183700 11.568702 12.244757 7.975713 9.159640 20 C 3.979935 7.629243 9.471675 4.749172 6.043906 21 C 4.695825 8.720096 10.828407 6.072715 7.040948 22 C 6.069758 9.945220 11.624813 6.959124 7.949887 23 C 6.759629 10.211102 11.205538 6.762229 7.992499 24 C 6.292482 9.302641 9.900719 5.604596 7.129196 25 C 4.977658 7.983350 8.963039 4.466525 6.105999 26 C 5.259929 2.372861 3.623705 2.356635 3.012434 27 C 6.418192 3.622066 2.346467 2.646989 3.655435 28 C 7.587666 4.076032 1.342566 4.032101 4.672492 29 C 7.833781 3.615116 2.350464 4.944647 5.146087 30 C 6.920208 2.342371 3.607359 4.795094 4.708887 31 C 5.599959 1.353011 4.065826 3.683828 3.678960 32 H 7.991807 6.920141 6.813411 4.782263 3.122722 33 H 6.776563 3.415573 5.040936 4.289969 2.135157 34 H 4.102439 4.776337 5.736459 0.976885 3.230854 35 H 2.842438 2.285268 6.224197 3.354992 4.112785 36 H 2.448206 7.241819 10.601087 6.039982 6.840652 37 H 4.419779 8.731221 11.358679 6.575945 7.294469 38 H 6.766853 10.808066 12.673926 7.981216 8.800387 39 H 7.118083 9.742398 9.738971 5.791786 7.454735 40 H 4.921272 7.362640 7.952246 3.615657 5.605136 41 H 6.555872 4.511011 2.589080 2.248014 3.769616 42 H 8.867504 4.502998 2.594743 5.988885 6.115071 43 H 7.361170 2.554475 4.507401 5.764505 5.439441 44 H 4.149091 2.310208 6.145742 3.358939 2.072445 45 H 3.492454 3.839088 6.765791 2.721397 2.042597 46 H 4.205187 4.649486 5.472550 2.619581 5.173795 47 H 3.462866 4.387780 6.570504 3.938624 5.954250 48 H 4.608643 3.469903 4.877507 3.355452 5.253810 6 7 8 9 10 6 N 0.000000 7 N 2.260975 0.000000 8 N 4.435473 6.424726 0.000000 9 N 9.170422 11.255646 7.627704 0.000000 10 C 1.320771 1.357196 5.728311 9.942233 0.000000 11 C 2.201621 1.321102 5.659634 11.330188 2.085219 12 C 2.430567 3.599560 3.369367 10.036995 3.469125 13 C 3.294797 4.407521 2.966585 10.004624 4.286205 14 C 4.604906 5.890569 2.476002 10.045190 5.722361 15 C 5.733025 6.923538 3.169612 10.357467 6.774909 16 C 4.705511 6.423770 1.304147 8.888330 5.976606 17 C 6.020792 8.031760 2.305386 7.756106 7.336736 18 C 5.233117 7.359128 1.377493 6.858719 6.538229 19 C 8.236995 10.380502 6.482589 1.162376 9.093911 20 C 5.620971 7.858409 2.461105 5.389970 6.842806 21 C 6.535651 8.788575 3.730434 4.829838 7.714027 22 C 7.259560 9.510104 4.874837 3.508200 8.329752 23 C 7.182371 9.391212 5.085854 2.591270 8.158600 24 C 6.357795 8.523684 4.248344 3.509313 7.335318 25 C 5.524767 7.718511 2.867769 4.831450 6.636378 26 C 4.023849 4.365616 4.423077 11.339552 4.652515 27 C 4.397529 4.471915 5.180085 11.507299 4.775153 28 C 5.483054 5.048461 6.529375 12.821090 5.623213 29 C 6.174753 5.507222 7.203703 13.910918 6.297686 30 C 5.915331 5.416893 6.684544 13.782303 6.204666 31 C 4.908595 4.865994 5.359369 12.562725 5.431763 32 H 2.100045 2.150102 6.347709 9.643860 1.081839 33 H 3.230375 2.148558 6.154031 12.274832 3.145368 34 H 3.243349 5.023351 1.912409 8.158774 4.380910 35 H 5.082652 6.126361 3.320695 10.941696 6.139043 36 H 6.890287 8.921681 3.349243 7.712269 8.190606 37 H 6.905666 9.113871 4.071458 5.633714 8.109064 38 H 8.091761 10.323583 5.833544 3.490116 9.130689 39 H 6.616556 8.668079 4.888428 3.492555 7.472800 40 H 5.111697 7.198401 2.520536 5.646060 6.199656 41 H 4.187326 4.538222 4.923246 10.699563 4.577591 42 H 7.122409 6.233098 8.277119 14.912707 7.123055 43 H 6.711949 6.088741 7.445612 14.694960 6.974274 44 H 3.258408 3.957187 4.081650 10.967657 4.116048 45 H 2.517218 4.185329 2.759405 9.211155 3.746691 46 H 5.632102 6.953644 2.986209 9.629755 6.658086 47 H 6.632277 7.913728 3.468643 10.538684 7.736435 48 H 6.077922 6.932110 4.176321 11.319017 6.977132 11 12 13 14 15 11 C 0.000000 12 C 2.521663 0.000000 13 C 3.377847 1.552376 0.000000 14 C 4.787819 2.542098 1.563961 0.000000 15 C 5.881984 3.914458 2.559639 1.532913 0.000000 16 C 5.444162 2.965468 2.519182 1.503185 2.479254 17 C 7.205961 4.782537 4.812259 3.912268 4.669639 18 C 6.666194 4.379456 4.264931 3.667693 4.343381 19 C 10.368685 8.960323 8.921346 8.914452 9.256666 20 C 7.381285 5.359378 5.277409 4.930097 5.474313 21 C 8.373486 6.404074 6.523490 6.142344 6.763809 22 C 9.252455 7.483053 7.589480 7.339994 7.879137 23 C 9.250768 7.671585 7.622114 7.537889 7.927787 24 C 8.362342 6.826078 6.590402 6.593919 6.867570 25 C 7.385260 5.627601 5.335073 5.232301 5.557891 26 C 3.299259 2.514289 1.523576 2.534679 2.995211 27 C 3.718744 3.581839 2.532479 3.619805 3.661765 28 C 4.381659 4.722043 3.806852 4.766983 4.654928 29 C 4.688027 5.081143 4.350632 5.121839 5.094383 30 C 4.356419 4.392511 3.848312 4.420336 4.635672 31 C 3.665619 3.108349 2.562031 3.123575 3.614662 32 H 3.130083 4.455754 5.211752 6.626221 7.625451 33 H 1.081174 2.856923 3.581935 4.861558 5.902842 34 H 4.384855 2.658538 1.921948 2.474211 3.066805 35 H 4.903107 2.737050 2.167623 1.093565 2.154091 36 H 8.125030 5.740565 5.871589 4.948591 5.669183 37 H 8.618765 6.559103 6.816434 6.308859 7.041177 38 H 10.091778 8.345651 8.552110 8.271374 8.857773 39 H 8.609728 7.282117 6.931267 7.069926 7.210154 40 H 6.832488 5.137988 4.616703 4.607468 4.786343 41 H 4.008797 3.822530 2.724078 3.860060 3.813589 42 H 5.520278 6.129088 5.434483 6.172772 6.058691 43 H 5.004227 5.073348 4.697579 5.095423 5.348961 44 H 2.721867 1.091280 2.188216 2.812166 4.222759 45 H 3.300371 1.091433 2.176476 2.731531 4.174702 46 H 6.063720 4.219048 2.781954 2.168056 1.092458 47 H 6.834617 4.707792 3.511232 2.170511 1.092960 48 H 5.862624 4.237095 2.826705 2.173421 1.092748 16 17 18 19 20 16 C 0.000000 17 C 2.430967 0.000000 18 C 2.227501 1.371069 0.000000 19 C 7.735314 6.607399 5.696349 0.000000 20 C 3.594581 2.534391 1.468846 4.227596 0.000000 21 C 4.719429 3.026236 2.501436 3.716063 1.402276 22 C 5.975296 4.403534 3.772326 2.451144 2.423296 23 C 6.322761 5.203452 4.267463 1.428895 2.798702 24 C 5.540858 4.941829 3.762328 2.451463 2.423640 25 C 4.157741 3.761987 2.485110 3.717000 1.401676 26 C 3.860742 6.240851 5.750393 10.284844 6.757714 27 C 4.868789 7.231258 6.547123 10.517861 7.363297 28 C 6.123145 8.523840 7.899755 11.852620 8.742963 29 C 6.573634 8.983778 8.546852 12.902801 9.541072 30 C 5.868787 8.213582 7.959213 12.723066 9.089329 31 C 4.527332 6.851819 6.606892 11.482666 7.761164 32 H 6.761508 7.935936 7.049100 8.889306 7.142995 33 H 5.722261 7.618797 7.213428 11.283474 8.076580 34 H 2.428657 4.176699 3.161427 7.096413 3.773324 35 H 2.118770 4.261232 4.330108 9.797408 5.699525 36 H 3.489845 1.080601 2.214947 6.603472 2.938888 37 H 4.825782 2.738363 2.728218 4.581790 2.162424 38 H 6.863147 5.066954 4.646563 2.673439 3.406794 39 H 6.183144 5.881212 4.632011 2.674416 3.407189 40 H 3.778992 4.032678 2.685335 4.591645 2.151495 41 H 4.885878 7.127953 6.267960 9.753117 6.897382 42 H 7.638075 10.050708 9.623503 13.920519 10.611582 43 H 6.514288 8.774763 8.661629 13.617587 9.866477 44 H 3.378901 5.135205 5.003023 9.874813 6.123220 45 H 2.552613 3.919563 3.530991 8.120742 4.475267 46 H 2.763885 4.792835 4.183532 8.566057 5.079074 47 H 2.689636 4.480708 4.393054 9.429072 5.578711 48 H 3.434299 5.703897 5.399653 10.234371 6.521894 21 22 23 24 25 21 C 0.000000 22 C 1.384610 0.000000 23 C 2.410292 1.401921 0.000000 24 C 2.789176 2.427045 1.400917 0.000000 25 C 2.414674 2.789028 2.410221 1.385644 0.000000 26 C 8.030999 9.071832 9.025089 7.916472 6.706045 27 C 8.695792 9.603162 9.356766 8.134640 7.050128 28 C 10.078585 10.986218 10.715623 9.471756 8.411667 29 C 10.840282 11.847564 11.703318 10.514185 9.372775 30 C 10.323073 11.430271 11.448860 10.354386 9.124035 31 C 8.969373 10.100375 10.180253 9.138066 7.875982 32 H 7.922802 8.371070 8.095992 7.327304 6.819710 33 H 9.095925 10.059675 10.115416 9.210096 8.153021 34 H 5.104583 5.998419 5.843362 4.725761 3.532678 35 H 6.800458 8.069809 8.397754 7.541175 6.166548 36 H 2.928730 4.249072 5.271812 5.286043 4.289815 37 H 1.085073 2.132833 3.388615 3.874023 3.403000 38 H 2.146917 1.084629 2.158524 3.409285 3.873628 39 H 3.873918 3.409579 2.157725 1.084751 2.148046 40 H 3.396411 3.873241 3.393942 2.142875 1.084239 41 H 8.247564 9.040282 8.662599 7.388421 6.405216 42 H 11.917671 12.913943 12.740861 11.531183 10.411699 43 H 11.053758 12.213157 12.314797 11.266253 10.003279 44 H 7.089032 8.246435 8.556927 7.779289 6.543397 45 H 5.417765 6.517339 6.813394 6.093139 4.903099 46 H 6.434494 7.421187 7.300063 6.144386 4.914636 47 H 6.774422 7.930248 8.085449 7.122238 5.810972 48 H 7.826597 8.928750 8.928121 7.816221 6.534757 26 27 28 29 30 26 C 0.000000 27 C 1.395066 0.000000 28 C 2.408676 1.386076 0.000000 29 C 2.827172 2.429296 1.385770 0.000000 30 C 2.444276 2.786265 2.382155 1.390772 0.000000 31 C 1.395970 2.380254 2.723293 2.395555 1.384964 32 H 5.623162 5.607885 6.428928 7.193549 7.206206 33 H 3.142652 3.658568 4.067233 4.063143 3.593853 34 H 3.193569 3.609163 4.993782 5.875520 5.632011 35 H 2.761515 4.039118 4.996206 5.052566 4.099546 36 H 7.294985 8.307459 9.594896 10.024194 9.209274 37 H 8.335095 9.141066 10.510757 11.158715 10.517060 38 H 10.050885 10.627741 12.012956 12.844869 12.381470 39 H 8.138990 8.172222 9.455151 10.590123 10.572282 40 H 5.885363 6.112936 7.452055 8.462283 8.305558 41 H 2.146880 1.082843 2.148081 3.404974 3.869024 42 H 3.911114 3.405666 2.148023 1.084143 2.164267 43 H 3.411501 3.870153 3.380098 2.164263 1.084423 44 H 2.739300 3.988146 4.926219 4.982235 4.047932 45 H 3.459799 4.486773 5.711467 6.134602 5.430372 46 H 3.321491 3.651953 4.733755 5.439563 5.222533 47 H 4.004442 4.723461 5.636130 5.957567 5.403699 48 H 2.662939 3.187246 3.924377 4.233541 3.846585 31 32 33 34 35 31 C 0.000000 32 H 6.470589 0.000000 33 H 3.096430 4.161403 0.000000 34 H 4.431598 5.012146 4.960934 0.000000 35 H 2.828489 7.117704 4.771944 3.478094 0.000000 36 H 7.849579 8.740332 8.542886 5.219075 5.204585 37 H 9.140087 8.384284 9.275832 5.634115 6.814012 38 H 11.035593 9.129677 10.902553 7.022776 8.938841 39 H 9.433266 7.375787 9.482644 5.013447 8.079286 40 H 7.116816 6.450685 7.561637 2.745198 5.624387 41 H 3.368800 5.266721 4.218984 3.169792 4.519855 42 H 3.389596 7.974690 4.830117 6.929621 6.059587 43 H 2.135646 7.996255 4.101196 6.553032 4.571566 44 H 2.803961 5.153349 2.681589 3.640358 2.560008 45 H 4.103372 4.595792 3.788650 2.553464 3.023925 46 H 4.246875 7.401074 6.239269 2.643575 3.062085 47 H 4.425494 8.584280 6.822882 3.876454 2.513070 48 H 3.063993 7.871163 5.723663 3.740402 2.475414 36 37 38 39 40 36 H 0.000000 37 H 2.306933 0.000000 38 H 4.708784 2.457241 0.000000 39 H 6.300512 4.958734 4.304698 0.000000 40 H 4.762040 4.299466 4.957853 2.473138 0.000000 41 H 8.204974 8.803766 10.086630 7.324048 5.422942 42 H 11.087211 12.241896 13.916526 11.565685 9.481059 43 H 9.721193 11.164457 13.133073 11.536439 9.226597 44 H 6.026165 7.102782 9.055431 8.293275 6.099042 45 H 4.824977 5.522577 7.337601 6.663463 4.589010 46 H 5.804213 6.869894 8.446249 6.371866 4.036112 47 H 5.371359 6.959424 8.859045 7.541747 5.154961 48 H 6.700581 8.106394 9.918137 8.081711 5.696837 41 42 43 44 45 41 H 0.000000 42 H 4.290234 0.000000 43 H 4.952988 2.522609 0.000000 44 H 4.474229 5.982112 4.526390 0.000000 45 H 4.562846 7.193551 6.081266 1.772705 0.000000 46 H 3.490882 6.394983 6.057931 4.762380 4.402389 47 H 4.891835 6.871808 5.983797 4.906745 4.821804 48 H 3.550066 5.130687 4.544333 4.413203 4.735236 46 47 48 46 H 0.000000 47 H 1.775565 0.000000 48 H 1.774816 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304958 0.0724270 0.0656289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9632144166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000886 0.000060 0.000101 Rot= 1.000000 0.000002 -0.000011 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3162 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949943 A.U. after 6 cycles NFock= 6 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 0.000010499 -0.000007645 0.000002297 2 9 0.000001106 -0.000003241 0.000002106 3 9 -0.000004668 0.000002261 0.000001715 4 8 0.000010475 0.000008596 -0.000024010 5 7 0.000003973 -0.000007245 0.000006271 6 7 0.000001133 -0.000011273 -0.000001077 7 7 0.000004475 -0.000014158 -0.000015618 8 7 0.000007055 -0.000005820 -0.000001356 9 7 -0.000004246 -0.000002877 -0.000004282 10 6 -0.000014667 0.000015706 0.000009174 11 6 0.000002450 0.000012048 0.000005576 12 6 0.000003635 0.000009087 -0.000004176 13 6 0.000007834 -0.000003585 0.000004758 14 6 0.000006194 -0.000005695 -0.000004290 15 6 -0.000006558 0.000000509 0.000002268 16 6 -0.000030625 0.000008996 0.000002783 17 6 0.000000532 0.000009686 -0.000003090 18 6 0.000001494 -0.000005946 0.000006611 19 6 0.000003595 0.000003353 0.000003819 20 6 0.000002009 0.000001505 -0.000009987 21 6 -0.000000484 -0.000004357 0.000004021 22 6 -0.000007403 0.000003453 -0.000002055 23 6 0.000004247 -0.000006597 -0.000002445 24 6 -0.000004265 0.000000629 -0.000002610 25 6 0.000002363 0.000003816 0.000000821 26 6 0.000000422 0.000001744 -0.000002064 27 6 0.000000831 -0.000001511 0.000002143 28 6 0.000004569 0.000001268 -0.000007938 29 6 0.000003137 -0.000000736 0.000001125 30 6 -0.000001237 0.000000380 0.000006557 31 6 -0.000004266 0.000007134 -0.000005492 32 1 -0.000000341 -0.000001677 -0.000000032 33 1 0.000001197 0.000000021 0.000000337 34 1 -0.000006192 -0.000008722 0.000022563 35 1 -0.000000308 0.000006094 -0.000000272 36 1 -0.000003507 0.000001114 -0.000001568 37 1 0.000000786 -0.000003453 0.000002003 38 1 -0.000000981 -0.000001723 0.000000732 39 1 0.000001156 -0.000001289 -0.000001911 40 1 0.000002512 -0.000004064 0.000000985 41 1 -0.000001883 0.000000733 0.000002865 42 1 0.000000629 0.000000928 0.000000521 43 1 0.000000063 0.000001186 0.000000191 44 1 -0.000001802 0.000000326 0.000004832 45 1 0.000000704 -0.000002930 -0.000000527 46 1 0.000002254 0.000002031 0.000000325 47 1 0.000002143 0.000001217 -0.000001297 48 1 -0.000000039 0.000000727 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030625 RMS 0.000006193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024832 RMS 0.000003323 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= -3.04D-08 DEPred=-2.98D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.48D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00155 0.00319 0.00339 0.00458 0.00779 Eigenvalues --- 0.00956 0.00993 0.01314 0.01619 0.01628 Eigenvalues --- 0.01802 0.01881 0.02050 0.02064 0.02078 Eigenvalues --- 0.02139 0.02147 0.02180 0.02182 0.02185 Eigenvalues --- 0.02193 0.02211 0.02218 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02268 0.02277 0.02284 Eigenvalues --- 0.02427 0.02497 0.02516 0.03139 0.04261 Eigenvalues --- 0.04597 0.04758 0.05156 0.05331 0.05529 Eigenvalues --- 0.05609 0.05842 0.05953 0.06011 0.06607 Eigenvalues --- 0.07028 0.08390 0.08503 0.09646 0.12740 Eigenvalues --- 0.15396 0.15702 0.15915 0.15986 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16022 0.16039 0.16382 0.16801 0.18351 Eigenvalues --- 0.18967 0.19586 0.21082 0.22039 0.22414 Eigenvalues --- 0.22596 0.22903 0.23339 0.23542 0.23930 Eigenvalues --- 0.24075 0.24645 0.24725 0.24960 0.24990 Eigenvalues --- 0.25027 0.25223 0.25423 0.25838 0.26552 Eigenvalues --- 0.27674 0.27908 0.29315 0.30277 0.30890 Eigenvalues --- 0.31560 0.33300 0.34086 0.34429 0.34485 Eigenvalues --- 0.34531 0.34602 0.34735 0.34809 0.35324 Eigenvalues --- 0.35419 0.35452 0.35481 0.35492 0.35538 Eigenvalues --- 0.35665 0.35835 0.35933 0.36029 0.36392 Eigenvalues --- 0.39772 0.40103 0.41037 0.41735 0.42466 Eigenvalues --- 0.43067 0.43524 0.45505 0.46579 0.46747 Eigenvalues --- 0.46825 0.46918 0.47119 0.47540 0.47759 Eigenvalues --- 0.48034 0.48283 0.50340 0.51349 0.52335 Eigenvalues --- 0.52727 0.54175 0.54592 0.57282 0.60186 Eigenvalues --- 0.63869 0.68309 1.26402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.19018114D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01321 -0.95639 -0.04709 -0.00973 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060201 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27877 -0.00001 0.00004 -0.00002 0.00002 3.27879 R2 3.23764 -0.00000 -0.00002 -0.00000 -0.00003 3.23761 R3 2.55682 -0.00000 -0.00002 0.00000 -0.00002 2.55680 R4 2.53708 -0.00001 0.00003 -0.00001 0.00002 2.53710 R5 2.64954 0.00000 0.00006 -0.00002 0.00003 2.64957 R6 1.84604 0.00002 0.00005 -0.00001 0.00005 1.84609 R7 2.54824 -0.00000 0.00003 -0.00001 0.00002 2.54826 R8 2.54131 0.00000 -0.00003 0.00001 -0.00002 2.54129 R9 2.72955 -0.00001 0.00001 -0.00002 -0.00001 2.72954 R10 2.49590 0.00000 -0.00001 0.00000 -0.00001 2.49589 R11 2.56473 -0.00000 0.00001 -0.00001 0.00001 2.56473 R12 2.49652 -0.00001 0.00002 -0.00001 0.00000 2.49652 R13 2.46448 0.00001 -0.00004 0.00001 -0.00003 2.46445 R14 2.60308 0.00000 0.00002 0.00000 0.00002 2.60311 R15 2.19657 -0.00000 -0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 0.00000 2.04313 R18 2.93357 0.00000 -0.00002 -0.00001 -0.00004 2.93353 R19 2.06222 0.00000 0.00000 0.00001 0.00001 2.06223 R20 2.06251 0.00000 0.00000 0.00000 0.00001 2.06252 R21 2.95546 0.00000 0.00006 -0.00003 0.00003 2.95549 R22 2.87914 0.00000 -0.00002 -0.00002 -0.00004 2.87910 R23 2.89679 -0.00000 -0.00003 -0.00001 -0.00003 2.89675 R24 2.84061 0.00000 -0.00002 0.00001 -0.00000 2.84060 R25 2.06654 0.00000 -0.00001 0.00002 0.00001 2.06654 R26 2.06445 0.00000 -0.00001 0.00000 -0.00001 2.06444 R27 2.06539 -0.00000 0.00001 -0.00000 0.00000 2.06540 R28 2.06499 0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59094 0.00000 0.00001 0.00000 0.00001 2.59095 R30 2.04204 0.00000 -0.00000 0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 -0.00002 0.00000 -0.00001 2.77571 R32 2.70022 -0.00000 0.00001 0.00000 0.00001 2.70023 R33 2.64992 0.00001 -0.00001 0.00001 -0.00000 2.64991 R34 2.64878 0.00000 -0.00000 0.00000 -0.00000 2.64878 R35 2.61653 -0.00001 0.00000 -0.00001 -0.00000 2.61653 R36 2.05049 -0.00000 -0.00000 -0.00000 -0.00000 2.05049 R37 2.64925 0.00000 -0.00002 0.00000 -0.00001 2.64923 R38 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R39 2.64735 0.00000 -0.00000 -0.00000 -0.00000 2.64735 R40 2.61849 -0.00000 -0.00000 -0.00000 -0.00000 2.61848 R41 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R42 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R43 2.63629 -0.00000 0.00001 -0.00001 0.00000 2.63629 R44 2.63800 0.00000 0.00001 -0.00000 0.00001 2.63801 R45 2.61930 0.00000 -0.00002 0.00001 -0.00001 2.61930 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61873 -0.00000 -0.00000 -0.00000 -0.00001 2.61872 R48 2.62818 0.00000 -0.00000 0.00001 0.00001 2.62818 R49 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R50 2.61720 -0.00000 0.00001 -0.00001 0.00000 2.61721 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56472 0.00000 -0.00002 0.00001 -0.00001 1.56471 A2 1.85716 -0.00000 0.00006 -0.00009 -0.00003 1.85713 A3 1.91394 0.00000 0.00000 0.00001 0.00001 1.91396 A4 2.11083 0.00000 -0.00002 -0.00000 -0.00003 2.11081 A5 2.25782 -0.00000 0.00001 -0.00001 0.00000 2.25782 A6 1.78763 -0.00001 -0.00001 -0.00002 -0.00003 1.78760 A7 1.78459 -0.00000 -0.00001 -0.00001 -0.00002 1.78458 A8 1.96004 0.00000 0.00001 0.00001 0.00002 1.96006 A9 2.01035 0.00001 0.00001 0.00002 0.00003 2.01038 A10 2.12149 -0.00000 0.00001 -0.00001 -0.00000 2.12149 A11 2.15132 -0.00000 -0.00002 -0.00000 -0.00002 2.15130 A12 1.92825 -0.00000 0.00001 -0.00000 0.00001 1.92826 A13 2.14581 0.00000 -0.00001 0.00002 0.00001 2.14581 A14 2.20908 -0.00000 -0.00000 -0.00001 -0.00001 2.20907 A15 1.96617 -0.00001 0.00002 -0.00003 -0.00001 1.96616 A16 1.89954 0.00000 -0.00002 0.00002 -0.00001 1.89953 A17 1.85850 0.00000 -0.00004 0.00001 -0.00003 1.85847 A18 1.92889 0.00000 -0.00001 0.00001 0.00001 1.92890 A19 1.91264 0.00000 0.00004 -0.00001 0.00003 1.91267 A20 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A21 1.91754 -0.00000 -0.00002 0.00003 0.00001 1.91755 A22 1.92661 0.00000 -0.00006 0.00003 -0.00002 1.92658 A23 1.87179 0.00000 0.00004 -0.00003 0.00000 1.87179 A24 1.90798 0.00000 0.00000 -0.00001 -0.00001 1.90797 A25 1.91371 -0.00000 0.00002 -0.00001 0.00001 1.91372 A26 1.92599 -0.00000 0.00003 -0.00001 0.00001 1.92600 A27 1.94574 -0.00000 -0.00000 -0.00001 -0.00001 1.94573 A28 1.92725 0.00000 -0.00006 0.00004 -0.00003 1.92723 A29 1.88487 -0.00000 0.00003 -0.00004 -0.00001 1.88486 A30 1.91090 -0.00000 0.00007 -0.00003 0.00004 1.91093 A31 1.90332 0.00000 -0.00000 0.00002 0.00001 1.90333 A32 1.89065 -0.00000 -0.00003 0.00003 -0.00000 1.89065 A33 1.92357 -0.00000 0.00005 -0.00004 0.00001 1.92358 A34 1.92644 0.00000 -0.00001 0.00001 0.00001 1.92645 A35 1.93069 0.00000 -0.00005 0.00002 -0.00003 1.93066 A36 1.89672 0.00000 0.00001 0.00000 0.00001 1.89673 A37 1.89581 0.00000 0.00001 -0.00001 0.00000 1.89581 A38 1.88975 -0.00000 -0.00001 0.00001 -0.00000 1.88975 A39 1.98243 -0.00000 0.00001 -0.00001 -0.00000 1.98242 A40 2.14310 0.00001 -0.00001 0.00002 0.00001 2.14311 A41 2.15738 -0.00001 -0.00000 -0.00001 -0.00001 2.15738 A42 1.92750 0.00000 0.00003 -0.00000 0.00003 1.92753 A43 2.10669 -0.00001 -0.00002 -0.00002 -0.00003 2.10666 A44 2.24874 0.00000 -0.00001 0.00002 0.00000 2.24874 A45 1.99000 -0.00000 -0.00003 -0.00001 -0.00004 1.98996 A46 2.08833 -0.00000 -0.00002 0.00000 -0.00001 2.08832 A47 2.20475 0.00001 0.00004 0.00001 0.00005 2.20480 A48 2.11514 -0.00000 0.00002 -0.00000 0.00001 2.11516 A49 2.09292 0.00001 0.00000 0.00001 0.00001 2.09293 A50 2.07513 -0.00000 -0.00002 -0.00001 -0.00003 2.07510 A51 2.10850 0.00000 0.00001 0.00001 0.00002 2.10851 A52 2.09848 0.00000 0.00003 0.00000 0.00004 2.09852 A53 2.07606 -0.00000 -0.00004 -0.00001 -0.00005 2.07601 A54 2.09020 0.00000 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0.00001 0.00008 -0.01015 D80 3.11275 0.00000 0.00012 0.00002 0.00014 3.11288 D81 -3.13318 -0.00000 -0.00006 -0.00000 -0.00006 -3.13324 D82 0.00014 -0.00000 -0.00006 -0.00001 -0.00007 0.00006 D83 0.00713 -0.00000 -0.00006 -0.00001 -0.00007 0.00706 D84 3.14044 -0.00000 -0.00006 -0.00002 -0.00008 3.14036 D85 0.00626 -0.00000 -0.00003 0.00000 -0.00003 0.00622 D86 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D87 -3.11695 -0.00000 -0.00008 -0.00001 -0.00009 -3.11704 D88 0.01529 -0.00000 -0.00005 -0.00000 -0.00005 0.01523 D89 3.13914 -0.00000 0.00000 -0.00002 -0.00001 3.13913 D90 0.00092 -0.00000 -0.00002 -0.00001 -0.00003 0.00090 D91 0.00686 -0.00000 -0.00003 -0.00002 -0.00005 0.00681 D92 -3.13135 -0.00000 -0.00005 -0.00001 -0.00006 -3.13141 D93 3.14100 0.00000 0.00001 0.00002 0.00002 3.14102 D94 0.00296 0.00000 0.00001 0.00001 0.00001 0.00297 D95 -0.00398 0.00000 0.00003 0.00001 0.00004 -0.00394 D96 3.14117 0.00000 0.00003 0.00000 0.00003 3.14120 D97 -0.00011 0.00000 0.00001 -0.00000 0.00001 -0.00010 D98 -3.13338 0.00000 0.00001 0.00001 0.00002 -3.13336 D99 3.13791 0.00000 0.00001 0.00001 0.00002 3.13793 D100 0.00464 0.00000 0.00001 0.00002 0.00003 0.00468 D101 -3.12634 0.00000 0.00003 -0.00000 0.00003 -3.12631 D102 0.01458 -0.00000 0.00005 -0.00001 0.00003 0.01461 D103 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00020 D104 3.14112 0.00000 0.00002 -0.00002 0.00000 3.14112 D105 -0.01229 -0.00000 -0.00002 -0.00004 -0.00006 -0.01235 D106 3.12636 -0.00000 -0.00003 -0.00000 -0.00003 3.12634 D107 -3.13845 -0.00000 0.00001 -0.00003 -0.00002 -3.13848 D108 0.00020 -0.00000 -0.00000 0.00001 0.00001 0.00021 D109 3.14095 0.00000 -0.00001 0.00001 0.00000 3.14096 D110 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00046 D111 0.00005 0.00000 -0.00003 0.00003 -0.00000 0.00004 D112 -3.14138 0.00000 -0.00002 0.00002 0.00000 -3.14137 D113 -3.14111 -0.00000 0.00000 -0.00001 -0.00001 -3.14111 D114 0.00029 -0.00000 0.00002 -0.00001 0.00001 0.00030 D115 0.00031 -0.00000 -0.00001 0.00000 -0.00001 0.00031 D116 -3.14147 0.00000 0.00001 0.00000 0.00001 -3.14147 D117 0.00009 0.00000 0.00002 -0.00001 0.00001 0.00010 D118 -3.14082 0.00000 0.00001 0.00001 0.00002 -3.14080 D119 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D120 0.00097 0.00000 -0.00001 0.00001 0.00000 0.00098 D121 3.13835 0.00000 -0.00002 0.00004 0.00002 3.13837 D122 -0.00035 0.00000 -0.00001 0.00000 -0.00001 -0.00036 D123 -0.00391 0.00000 -0.00001 0.00002 0.00001 -0.00390 D124 3.14057 -0.00000 -0.00000 -0.00001 -0.00002 3.14055 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003723 0.000006 NO RMS Displacement 0.000602 0.000004 NO Predicted change in Energy=-2.088990D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963971 7.975729 6.693364 2 9 0 -1.999191 10.813096 2.800649 3 9 0 2.382874 9.367223 -0.039800 4 8 0 1.081612 8.427435 4.474849 5 7 0 1.112444 11.201375 5.092084 6 7 0 2.117755 10.929223 5.948641 7 7 0 2.698402 12.614022 4.557097 8 7 0 -0.488756 7.380859 6.490157 9 7 0 3.763821 4.212956 11.973020 10 6 0 3.042011 11.801149 5.588194 11 6 0 1.475907 12.202735 4.271327 12 6 0 -0.110726 10.433472 5.114553 13 6 0 -0.055519 9.193637 4.182043 14 6 0 -1.352027 8.341065 4.377515 15 6 0 -1.363144 7.116740 3.455192 16 6 0 -1.474600 7.893072 5.807143 17 6 0 -2.183607 7.277728 8.049508 18 6 0 -0.864125 7.032582 7.768953 19 6 0 2.979725 4.693567 11.262164 20 6 0 0.123358 6.438750 8.679851 21 6 0 -0.114658 6.363329 10.059718 22 6 0 0.815866 5.789706 10.909554 23 6 0 2.015063 5.283719 10.388721 24 6 0 2.268347 5.360756 9.013048 25 6 0 1.328144 5.933726 8.171783 26 6 0 0.066610 9.647643 2.732841 27 6 0 1.183121 9.292843 1.975389 28 6 0 1.296275 9.724565 0.663136 29 6 0 0.330771 10.509538 0.053243 30 6 0 -0.787803 10.870613 0.796662 31 6 0 -0.898963 10.438724 2.107862 32 1 0 3.996898 11.855466 6.093778 33 1 0 0.826734 12.597584 3.502164 34 1 0 0.904437 7.985593 5.327925 35 1 0 -2.211623 8.974233 4.140690 36 1 0 -2.733593 7.070296 8.956252 37 1 0 -1.028090 6.771495 10.479744 38 1 0 0.624626 5.738238 11.975950 39 1 0 3.196639 4.969349 8.610856 40 1 0 1.518927 5.987390 7.105813 41 1 0 1.957535 8.680347 2.420001 42 1 0 0.453618 10.828315 -0.975665 43 1 0 -1.575867 11.482728 0.372108 44 1 0 -0.940823 11.084857 4.836093 45 1 0 -0.253673 10.108899 6.146760 46 1 0 -0.480819 6.498873 3.637403 47 1 0 -2.256330 6.513004 3.634877 48 1 0 -1.362973 7.424766 2.406756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912707 0.000000 3 F 8.709794 5.418597 0.000000 4 O 4.636010 4.240952 4.791507 0.000000 5 N 5.439307 3.883775 5.595921 2.841949 0.000000 6 N 5.924668 5.183878 6.194478 3.082953 1.348483 7 N 7.624950 5.328773 5.636729 4.488684 2.190215 8 N 2.553793 5.260622 7.404879 2.760949 4.372047 9 N 9.343255 12.684895 13.144631 9.009920 10.159483 10 C 7.206044 5.844688 6.167071 4.057665 2.080644 11 C 6.591386 4.021231 5.239134 3.801286 1.344793 12 C 4.083400 3.010742 5.824283 2.419726 1.444412 13 C 4.031021 2.882492 4.878509 1.402094 2.494660 14 C 2.845170 3.002710 5.874960 2.437116 3.842604 15 C 3.712986 3.807365 5.595739 2.955411 5.048979 16 C 1.735064 4.223830 7.158210 2.931684 4.260162 17 C 1.713272 6.331142 9.521325 4.976110 5.916530 18 C 2.540822 6.345448 8.773264 4.072177 5.333975 19 C 8.183767 11.568728 12.244740 7.975728 9.160141 20 C 3.979954 7.629229 9.471730 4.749227 6.044250 21 C 4.695824 8.720435 10.828726 6.073085 7.042007 22 C 6.069772 9.945519 11.625080 6.959430 7.950917 23 C 6.759686 10.211126 11.205549 6.762260 7.992980 24 C 6.292549 9.302355 9.900452 5.604294 7.129018 25 C 4.977726 7.983013 8.962781 4.466171 6.105670 26 C 5.259798 2.372850 3.623706 2.356635 3.012288 27 C 6.418135 3.622063 2.346471 2.646986 3.655307 28 C 7.587607 4.076022 1.342576 4.032094 4.672294 29 C 7.833691 3.615122 2.350461 4.944645 5.145830 30 C 6.920055 2.342378 3.607360 4.795091 4.708609 31 C 5.599771 1.353001 4.065836 3.683828 3.678720 32 H 7.991594 6.919850 6.813017 4.782387 3.122707 33 H 6.776042 3.415022 5.040070 4.289664 2.135152 34 H 4.102330 4.776292 5.736475 0.976911 3.231121 35 H 2.842390 2.285226 6.224174 3.355003 4.112753 36 H 2.448172 7.241502 10.601088 6.039916 6.840294 37 H 4.419783 8.731900 11.359281 6.576606 7.296068 38 H 6.766839 10.808550 12.674352 7.981675 8.801787 39 H 7.118161 9.741896 9.738447 5.791222 7.454111 40 H 4.921381 7.362000 7.951695 3.614836 5.604104 41 H 6.555863 4.511008 2.589080 2.248022 3.769587 42 H 8.867422 4.503004 2.594738 5.988881 6.114802 43 H 7.360989 2.554490 4.507401 5.764503 5.439149 44 H 4.148405 2.310201 6.145857 3.358963 2.072442 45 H 3.492121 3.839165 6.765721 2.721321 2.042578 46 H 4.205479 4.649531 5.472658 2.619515 5.173791 47 H 3.463331 4.387807 6.570542 3.938586 5.954235 48 H 4.608878 3.469972 4.877515 3.355346 5.253708 6 7 8 9 10 6 N 0.000000 7 N 2.260993 0.000000 8 N 4.435992 6.425004 0.000000 9 N 9.171201 11.256506 7.627700 0.000000 10 C 1.320767 1.357199 5.728770 9.943223 0.000000 11 C 2.201632 1.321104 5.659823 11.330807 2.085208 12 C 2.430555 3.599549 3.369516 10.037206 3.469096 13 C 3.294883 4.407242 2.966689 10.004692 4.286149 14 C 4.605040 5.890364 2.475983 10.045143 5.722368 15 C 5.733146 6.923182 3.169436 10.357177 6.774863 16 C 4.705662 6.423700 1.304132 8.888327 5.976686 17 C 6.020696 8.031624 2.305370 7.756203 7.336654 18 C 5.233446 7.359354 1.377504 6.858743 6.538566 19 C 8.237713 10.381265 6.482588 1.162373 9.094808 20 C 5.621519 7.858876 2.461100 5.389999 6.843405 21 C 6.536973 8.789955 3.730561 4.829848 7.715502 22 C 7.260868 9.511516 4.874924 3.508210 8.331269 23 C 7.183075 9.391918 5.085853 2.591273 8.159447 24 C 6.357758 8.523515 4.248224 3.509319 7.335315 25 C 5.524567 7.718155 2.867609 4.831457 6.636183 26 C 4.023806 4.365047 4.423140 11.339582 4.652272 27 C 4.397500 4.471187 5.180153 11.507297 4.774874 28 C 5.482936 5.047558 6.529431 12.821080 5.622809 29 C 6.174557 5.506289 7.203757 13.910926 6.297202 30 C 5.915116 5.416085 6.684587 13.782332 6.204205 31 C 4.908438 4.865358 5.359414 12.562766 5.431408 32 H 2.100041 2.150090 6.348253 9.645091 1.081839 33 H 3.230389 2.148556 6.154090 12.275335 3.145358 34 H 3.243823 5.023429 1.912452 8.158808 4.381259 35 H 5.082734 6.126157 3.320709 10.941713 6.139005 36 H 6.890038 8.921437 3.349234 7.712436 8.190384 37 H 6.907528 9.115899 4.071733 5.633685 8.111128 38 H 8.093467 10.325518 5.833673 3.490134 9.132692 39 H 6.616001 8.667307 4.888239 3.492560 7.472207 40 H 5.110710 7.197178 2.520234 5.646049 6.198609 41 H 4.187411 4.537605 4.923329 10.699552 4.577438 42 H 7.122187 6.232115 8.277168 14.912708 7.122529 43 H 6.711701 6.087966 7.445647 14.695000 6.973789 44 H 3.258356 3.957290 4.081653 10.967790 4.116029 45 H 2.517112 4.185381 2.759598 9.211282 3.746630 46 H 5.632265 6.953296 2.985996 9.629377 6.658081 47 H 6.632429 7.913424 3.468446 10.538362 7.736429 48 H 6.077963 6.931602 4.176164 11.318708 6.976973 11 12 13 14 15 11 C 0.000000 12 C 2.521652 0.000000 13 C 3.377560 1.552358 0.000000 14 C 4.787587 2.542090 1.563976 0.000000 15 C 5.881635 3.914427 2.559627 1.532897 0.000000 16 C 5.444026 2.965378 2.519168 1.503183 2.479271 17 C 7.205720 4.782209 4.812146 3.912256 4.669776 18 C 6.666305 4.379441 4.264965 3.667701 4.343343 19 C 10.369227 8.960497 8.921404 8.914410 9.256407 20 C 7.381598 5.359473 5.277468 4.930077 5.474159 21 C 8.374607 6.404744 6.523895 6.142472 6.763587 22 C 9.253575 7.483661 7.589827 7.340077 7.878872 23 C 9.251269 7.671752 7.622179 7.537855 7.927551 24 C 8.362090 6.825738 6.590140 6.593749 6.867384 25 C 7.384840 5.627141 5.334751 5.232119 5.557767 26 C 3.298720 2.514265 1.523557 2.534686 2.995239 27 C 3.718134 3.581818 2.532468 3.619816 3.661790 28 C 4.380939 4.722003 3.806828 4.766989 4.654980 29 C 4.687268 5.081098 4.350609 5.121856 5.094476 30 C 4.355713 4.392461 3.848285 4.420348 4.635770 31 C 3.665014 3.108301 2.562004 3.123582 3.614739 32 H 3.130067 4.455730 5.211733 6.626280 7.625464 33 H 1.081176 2.856923 3.581545 4.861193 5.902323 34 H 4.384890 2.658608 1.921961 2.474121 3.066587 35 H 4.902873 2.737070 2.167632 1.093568 2.154090 36 H 8.124675 5.740125 5.871433 4.948577 5.669387 37 H 8.620488 6.560252 6.817162 6.309174 7.041007 38 H 10.093345 8.346540 8.552623 8.271522 8.857472 39 H 8.608966 7.281445 6.930766 7.069654 7.209977 40 H 6.831302 5.136977 4.615987 4.607144 4.786314 41 H 4.008315 3.822533 2.724086 3.860074 3.813580 42 H 5.519513 6.129040 5.434459 6.172787 6.058787 43 H 5.003563 5.073299 4.697553 5.095433 5.349066 44 H 2.721984 1.091285 2.188209 2.812077 4.222699 45 H 3.300431 1.091436 2.176484 2.731638 4.174742 46 H 6.063388 4.219006 2.781953 2.168050 1.092455 47 H 6.834303 4.707773 3.511232 2.170503 1.092962 48 H 5.862154 4.237050 2.826655 2.173387 1.092748 16 17 18 19 20 16 C 0.000000 17 C 2.430954 0.000000 18 C 2.227515 1.371073 0.000000 19 C 7.735315 6.607499 5.696375 0.000000 20 C 3.594576 2.534424 1.468841 4.227627 0.000000 21 C 4.719529 3.026156 2.501441 3.716071 1.402274 22 C 5.975365 4.403512 3.772332 2.451150 2.423304 23 C 6.322763 5.203539 4.267485 1.428900 2.798728 24 C 5.540768 4.941972 3.762333 2.451473 2.423648 25 C 4.157636 3.762139 2.485115 3.717011 1.401675 26 C 3.860724 6.240748 5.750412 10.284865 6.757747 27 C 4.868796 7.231215 6.547165 10.517856 7.363338 28 C 6.123146 8.523795 7.899793 11.852608 8.742999 29 C 6.573631 8.983704 8.546881 12.902805 9.541105 30 C 5.868762 8.213457 7.959218 12.723085 9.089351 31 C 4.527293 6.851669 6.606888 11.482695 7.761184 32 H 6.761658 7.935945 7.049537 8.890424 7.143731 33 H 5.722019 7.618488 7.213442 11.283902 8.076782 34 H 2.428586 4.176614 3.161433 7.096438 3.773356 35 H 2.118767 4.261193 4.330133 9.797427 5.699543 36 H 3.489830 1.080601 2.214952 6.603641 2.938948 37 H 4.826024 2.738163 2.728266 4.581762 2.162444 38 H 6.863253 5.066868 4.646561 2.673447 3.406795 39 H 6.182996 5.881392 4.632012 2.674424 3.407192 40 H 3.778807 4.032901 2.685352 4.591640 2.151496 41 H 4.885907 7.127955 6.268028 9.753108 6.897440 42 H 7.638073 10.050640 9.623532 13.920517 10.611613 43 H 6.514253 8.774614 8.661622 13.617615 9.866492 44 H 3.378660 5.134665 5.002848 9.874901 6.123174 45 H 2.552624 3.919263 3.530990 8.120839 4.475343 46 H 2.763904 4.792992 4.183477 8.565715 5.078871 47 H 2.689690 4.480966 4.393038 9.428792 5.578548 48 H 3.434298 5.704008 5.399612 10.234096 6.521743 21 22 23 24 25 21 C 0.000000 22 C 1.384608 0.000000 23 C 2.410293 1.401914 0.000000 24 C 2.789155 2.427022 1.400915 0.000000 25 C 2.414651 2.789008 2.410224 1.385642 0.000000 26 C 8.031358 9.072139 9.025121 7.916189 6.705724 27 C 8.696129 9.603445 9.356781 8.134351 7.049822 28 C 10.078908 10.986491 10.715632 9.471472 8.411376 29 C 10.840618 11.847853 11.703338 10.513908 9.372486 30 C 10.323418 11.430572 11.448888 10.354110 9.123733 31 C 8.969727 10.100683 10.180287 9.137790 7.875668 32 H 7.924465 8.372820 8.097040 7.327434 6.819631 33 H 9.096904 10.060653 10.115799 9.209764 8.152530 34 H 5.104916 5.998696 5.843395 4.725479 3.532310 35 H 6.800660 8.069970 8.397776 7.541035 6.166388 36 H 2.928525 4.248995 5.271959 5.286318 4.290092 37 H 1.085071 2.132797 3.388590 3.874000 3.402996 38 H 2.146910 1.084629 2.158518 3.409267 3.873609 39 H 3.873896 3.409557 2.157720 1.084751 2.148041 40 H 3.396394 3.873219 3.393934 2.142859 1.084237 41 H 8.247899 9.040560 8.662614 7.388136 6.404924 42 H 11.918000 12.914226 12.740875 11.530907 10.411416 43 H 11.054102 12.213463 12.314829 11.265983 10.002981 44 H 7.089544 8.246909 8.556993 7.778885 6.542873 45 H 5.418474 6.517941 6.813498 6.092705 4.902543 46 H 6.434173 7.420816 7.299748 6.144167 4.914503 47 H 6.774050 7.929848 8.085193 7.122156 5.810984 48 H 7.826415 8.928513 8.927876 7.815991 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395067 0.000000 28 C 2.408665 1.386072 0.000000 29 C 2.827169 2.429299 1.385766 0.000000 30 C 2.444272 2.786270 2.382150 1.390775 0.000000 31 C 1.395973 2.380266 2.723293 2.395562 1.384966 32 H 5.622948 5.607629 6.428528 7.193057 7.205744 33 H 3.141941 3.657781 4.066298 4.062138 3.592896 34 H 3.193561 3.609164 4.993778 5.875513 5.631995 35 H 2.761497 4.039100 4.996171 5.052539 4.099518 36 H 7.294841 8.307395 9.594829 10.024085 9.209095 37 H 8.335773 9.141701 10.511378 11.159363 10.517727 38 H 10.051363 10.628186 12.013395 12.845333 12.381951 39 H 8.138463 8.171675 9.454613 10.589600 10.571770 40 H 5.884689 6.112285 7.451452 8.461695 8.304954 41 H 2.146887 1.082842 2.148076 3.404973 3.869028 42 H 3.911109 3.405667 2.148023 1.084141 2.164268 43 H 3.411499 3.870158 3.380093 2.164265 1.084424 44 H 2.739375 3.988243 4.926314 4.982328 4.048002 45 H 3.459795 4.486720 5.711407 6.134576 5.430382 46 H 3.321546 3.652020 4.733858 5.439698 5.222658 47 H 4.004458 4.723476 5.636166 5.957640 5.403776 48 H 2.662935 3.187222 3.924397 4.233629 3.846698 31 32 33 34 35 31 C 0.000000 32 H 6.470251 0.000000 33 H 3.095608 4.161387 0.000000 34 H 4.431581 5.012561 4.960836 0.000000 35 H 2.828462 7.117710 4.771582 3.478041 0.000000 36 H 7.849371 8.740202 8.542477 5.218984 5.204524 37 H 9.140769 8.386535 9.277408 5.634708 6.814426 38 H 11.036080 9.131957 10.903968 7.023185 8.939086 39 H 9.432759 7.375276 9.481832 5.012938 8.079033 40 H 7.116185 6.449719 7.560429 2.744321 5.624072 41 H 3.368813 5.266595 4.218356 3.169814 4.519847 42 H 3.389601 7.974139 4.829128 6.929614 6.059556 43 H 2.135646 7.995758 4.100323 6.553014 4.571537 44 H 2.804013 5.153320 2.681785 3.640374 2.559931 45 H 4.103399 4.595722 3.788762 2.553456 3.024127 46 H 4.246971 7.401136 6.238770 2.643319 3.062089 47 H 4.425550 8.584344 6.822390 3.876259 2.513065 48 H 3.064079 7.871052 5.723004 3.740175 2.475395 36 37 38 39 40 36 H 0.000000 37 H 2.306306 0.000000 38 H 4.708566 2.457178 0.000000 39 H 6.300867 4.958710 4.304684 0.000000 40 H 4.762430 4.299480 4.957831 2.473111 0.000000 41 H 8.204969 8.804381 10.087061 7.323494 5.422290 42 H 11.087109 12.242534 13.916984 11.565164 9.480492 43 H 9.720978 11.165128 13.133563 11.535939 9.226011 44 H 6.025482 7.103767 9.056187 8.292579 6.098047 45 H 4.824558 5.523833 7.338497 6.662686 4.587890 46 H 5.804453 6.869604 8.445824 6.371686 4.036145 47 H 5.371721 6.958994 8.858537 7.541758 5.155214 48 H 6.700757 8.106296 9.917883 8.081460 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290231 0.000000 43 H 4.952993 2.522609 0.000000 44 H 4.474332 5.982208 4.526449 0.000000 45 H 4.562776 7.193521 6.081300 1.772715 0.000000 46 H 3.490911 6.395125 6.058060 4.762322 4.402358 47 H 4.891825 6.871886 5.983883 4.906660 4.821893 48 H 3.549991 5.130781 4.544466 4.413179 4.735265 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774814 1.771349 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305109 0.0724250 0.0656282 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9820061900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.001145 0.000017 0.000154 Rot= 1.000000 0.000004 -0.000014 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2658 4. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949944 A.U. after 6 cycles NFock= 6 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 0.000013953 -0.000003085 -0.000001732 2 9 -0.000003908 0.000000833 0.000002987 3 9 -0.000010440 0.000003742 0.000006470 4 8 -0.000002302 0.000005607 0.000000454 5 7 0.000006133 -0.000026176 0.000010077 6 7 -0.000012415 0.000011182 0.000003059 7 7 -0.000010521 0.000002960 0.000011770 8 7 0.000019457 -0.000006393 0.000007931 9 7 0.000002253 -0.000000596 0.000000609 10 6 0.000013191 -0.000003620 -0.000012780 11 6 0.000009087 0.000012869 -0.000008337 12 6 0.000000505 0.000020969 0.000000475 13 6 0.000008174 -0.000020562 0.000010539 14 6 0.000007042 0.000003581 -0.000001697 15 6 -0.000010586 -0.000002078 -0.000001707 16 6 -0.000043535 0.000008935 -0.000001125 17 6 0.000001134 0.000000847 0.000003268 18 6 -0.000001147 -0.000000207 -0.000005734 19 6 -0.000008453 -0.000001888 -0.000004920 20 6 0.000000795 0.000000243 -0.000007547 21 6 0.000000501 -0.000003973 0.000011045 22 6 -0.000012325 0.000005581 0.000001164 23 6 0.000011838 -0.000004854 -0.000002373 24 6 -0.000001266 -0.000000404 -0.000001847 25 6 0.000002991 0.000000486 -0.000002602 26 6 -0.000000510 0.000004071 -0.000007916 27 6 -0.000002864 -0.000001097 0.000003063 28 6 0.000014897 -0.000000919 -0.000016772 29 6 -0.000001912 0.000000200 0.000005225 30 6 -0.000002455 0.000001467 0.000006192 31 6 0.000002619 -0.000000481 -0.000011517 32 1 -0.000000205 -0.000001870 0.000001450 33 1 0.000003284 -0.000002022 0.000000533 34 1 0.000000912 0.000001798 0.000001693 35 1 0.000001927 0.000003593 0.000000167 36 1 -0.000004108 0.000001051 -0.000002173 37 1 0.000000892 -0.000002111 0.000000348 38 1 -0.000000996 -0.000001390 0.000000592 39 1 0.000001364 -0.000001136 -0.000002523 40 1 0.000002507 -0.000003079 0.000001454 41 1 -0.000001783 0.000000762 0.000003690 42 1 0.000001116 0.000001258 -0.000000344 43 1 0.000000410 0.000001357 0.000000128 44 1 -0.000001151 -0.000003084 0.000005378 45 1 -0.000000762 -0.000004151 -0.000003562 46 1 0.000003022 0.000001046 0.000000817 47 1 0.000003560 0.000001682 -0.000001108 48 1 0.000000081 -0.000000946 -0.000002264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043535 RMS 0.000007420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019685 RMS 0.000003519 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.60D-08 DEPred=-2.09D-08 R= 7.67D-01 Trust test= 7.67D-01 RLast= 3.02D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00144 0.00305 0.00335 0.00428 0.00773 Eigenvalues --- 0.00956 0.00973 0.01314 0.01619 0.01678 Eigenvalues --- 0.01802 0.01881 0.02048 0.02066 0.02078 Eigenvalues --- 0.02139 0.02147 0.02179 0.02182 0.02185 Eigenvalues --- 0.02192 0.02210 0.02218 0.02219 0.02236 Eigenvalues --- 0.02245 0.02261 0.02269 0.02278 0.02288 Eigenvalues --- 0.02432 0.02495 0.02532 0.03128 0.04483 Eigenvalues --- 0.04747 0.04813 0.05155 0.05443 0.05583 Eigenvalues --- 0.05641 0.05900 0.05977 0.06476 0.06627 Eigenvalues --- 0.07009 0.08424 0.08500 0.09685 0.12760 Eigenvalues --- 0.15399 0.15685 0.15895 0.15937 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16029 0.16045 0.16364 0.16746 0.18325 Eigenvalues --- 0.18996 0.19628 0.20971 0.22032 0.22419 Eigenvalues --- 0.22555 0.22908 0.23224 0.23565 0.23817 Eigenvalues --- 0.23945 0.24546 0.24736 0.24952 0.24983 Eigenvalues --- 0.25033 0.25236 0.25437 0.25835 0.26622 Eigenvalues --- 0.27665 0.28123 0.29367 0.30149 0.31021 Eigenvalues --- 0.31860 0.33379 0.34248 0.34480 0.34533 Eigenvalues --- 0.34561 0.34657 0.34789 0.34914 0.35323 Eigenvalues --- 0.35419 0.35452 0.35481 0.35490 0.35555 Eigenvalues --- 0.35672 0.35877 0.35971 0.36048 0.36465 Eigenvalues --- 0.39879 0.40010 0.41085 0.41732 0.42467 Eigenvalues --- 0.43131 0.43596 0.45506 0.46602 0.46723 Eigenvalues --- 0.46876 0.47031 0.47311 0.47637 0.47824 Eigenvalues --- 0.48038 0.48206 0.51225 0.51392 0.52287 Eigenvalues --- 0.53890 0.54045 0.54514 0.57186 0.60513 Eigenvalues --- 0.65832 0.68197 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.66042786D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14339 -0.18397 0.04059 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040435 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27879 -0.00001 0.00000 -0.00004 -0.00004 3.27876 R2 3.23761 -0.00000 -0.00000 -0.00001 -0.00001 3.23761 R3 2.55680 0.00000 -0.00000 0.00000 0.00000 2.55680 R4 2.53710 -0.00001 0.00000 -0.00001 -0.00001 2.53709 R5 2.64957 -0.00000 0.00000 -0.00000 -0.00000 2.64957 R6 1.84609 0.00000 0.00000 0.00002 0.00002 1.84612 R7 2.54826 -0.00001 0.00000 -0.00001 -0.00000 2.54826 R8 2.54129 0.00001 -0.00000 0.00001 0.00001 2.54130 R9 2.72954 0.00000 -0.00000 -0.00000 -0.00000 2.72954 R10 2.49589 0.00000 -0.00000 0.00000 0.00000 2.49589 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49652 -0.00000 -0.00000 -0.00000 -0.00000 2.49652 R13 2.46445 0.00002 -0.00000 0.00003 0.00002 2.46448 R14 2.60311 -0.00000 0.00000 -0.00000 0.00000 2.60311 R15 2.19657 0.00000 -0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 -0.00000 0.00000 0.00000 2.04438 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93353 0.00001 -0.00000 0.00001 0.00001 2.93354 R19 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95549 0.00000 0.00000 0.00001 0.00001 2.95550 R22 2.87910 0.00001 -0.00000 0.00002 0.00001 2.87912 R23 2.89675 0.00000 -0.00000 0.00001 0.00001 2.89676 R24 2.84060 0.00000 -0.00000 0.00001 0.00001 2.84061 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06444 0.00000 -0.00000 0.00000 0.00000 2.06445 R27 2.06540 -0.00000 0.00000 -0.00001 -0.00001 2.06539 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 -0.00000 -0.00000 -0.00000 2.04204 R31 2.77571 0.00000 -0.00000 0.00001 0.00001 2.77571 R32 2.70023 -0.00001 0.00000 -0.00001 -0.00001 2.70022 R33 2.64991 0.00001 -0.00000 0.00001 0.00001 2.64993 R34 2.64878 0.00001 -0.00000 0.00001 0.00000 2.64879 R35 2.61653 -0.00001 -0.00000 -0.00001 -0.00001 2.61652 R36 2.05049 -0.00000 -0.00000 -0.00000 -0.00000 2.05048 R37 2.64923 0.00001 -0.00000 0.00001 0.00001 2.64924 R38 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R39 2.64735 0.00000 -0.00000 -0.00000 -0.00000 2.64734 R40 2.61848 -0.00000 -0.00000 0.00000 0.00000 2.61848 R41 2.04988 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61930 0.00001 -0.00000 0.00001 0.00001 2.61931 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R50 2.61721 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A18 1.92890 0.00000 0.00000 0.00002 0.00002 1.92892 A19 1.91267 -0.00001 0.00000 -0.00004 -0.00004 1.91263 A20 1.89568 -0.00000 0.00000 -0.00001 -0.00001 1.89567 A21 1.91755 -0.00001 0.00000 -0.00002 -0.00002 1.91753 A22 1.92658 0.00001 -0.00000 0.00003 0.00003 1.92661 A23 1.87179 0.00000 -0.00000 0.00002 0.00002 1.87181 A24 1.90797 0.00000 -0.00000 -0.00000 -0.00000 1.90797 A25 1.91372 0.00000 0.00000 -0.00001 -0.00001 1.91371 A26 1.92600 -0.00001 0.00000 -0.00002 -0.00002 1.92598 A27 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94572 A28 1.92723 0.00000 -0.00000 0.00000 0.00000 1.92723 A29 1.88486 -0.00000 -0.00000 -0.00001 -0.00001 1.88485 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90333 0.00000 0.00000 0.00001 0.00002 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92358 -0.00000 0.00000 -0.00002 -0.00002 1.92356 A34 1.92645 0.00000 0.00000 0.00002 0.00002 1.92646 A35 1.93066 0.00000 -0.00000 0.00001 0.00001 1.93067 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 -0.00000 -0.00000 -0.00001 -0.00001 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 -0.00000 -0.00000 -0.00000 -0.00000 1.98242 A40 2.14311 0.00001 0.00000 0.00004 0.00004 2.14315 A41 2.15738 -0.00001 -0.00000 -0.00004 -0.00004 2.15734 A42 1.92753 0.00000 0.00000 0.00001 0.00001 1.92754 A43 2.10666 -0.00000 -0.00000 -0.00003 -0.00003 2.10663 A44 2.24874 0.00000 0.00000 0.00002 0.00002 2.24876 A45 1.98996 -0.00000 -0.00000 -0.00001 -0.00002 1.98995 A46 2.08832 0.00000 -0.00000 0.00001 0.00001 2.08832 A47 2.20480 0.00000 0.00001 0.00001 0.00001 2.20482 A48 2.11516 -0.00000 0.00000 -0.00001 -0.00001 2.11515 A49 2.09293 0.00000 0.00000 0.00002 0.00002 2.09295 A50 2.07510 -0.00000 -0.00000 -0.00001 -0.00001 2.07509 A51 2.10851 0.00000 0.00000 0.00001 0.00001 2.10852 A52 2.09852 0.00000 0.00000 0.00000 0.00001 2.09852 A53 2.07601 -0.00000 -0.00001 -0.00001 -0.00002 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 -0.00000 0.00000 0.00000 2.09974 A56 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09544 0.00000 0.00000 0.00001 0.00001 2.09545 A59 2.09397 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09321 A62 2.09990 -0.00000 -0.00000 -0.00000 -0.00001 2.09990 A63 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A64 2.08263 0.00000 0.00000 0.00002 0.00002 2.08265 A65 2.09206 -0.00000 -0.00000 -0.00002 -0.00002 2.09203 A66 2.09997 -0.00000 0.00000 -0.00001 -0.00001 2.09996 A67 2.14037 0.00000 -0.00000 0.00000 0.00000 2.14037 A68 2.04274 -0.00000 0.00000 0.00000 0.00001 2.04275 A69 2.09457 0.00000 -0.00000 0.00000 -0.00000 2.09457 A70 2.08666 -0.00000 0.00000 -0.00002 -0.00002 2.08665 A71 2.10195 0.00000 0.00000 0.00002 0.00002 2.10197 A72 2.07015 0.00000 0.00000 0.00001 0.00001 2.07016 A73 2.07628 0.00000 -0.00000 0.00000 0.00000 2.07628 A74 2.13676 -0.00000 0.00000 -0.00001 -0.00001 2.13675 A75 2.06255 0.00000 -0.00000 0.00001 0.00001 2.06256 A76 2.10053 -0.00000 0.00000 -0.00001 -0.00001 2.10052 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 -0.00000 -0.00000 -0.00000 2.11970 A80 2.08099 0.00000 -0.00000 0.00001 0.00001 2.08099 A81 2.08291 -0.00000 -0.00000 -0.00001 -0.00001 2.08291 A82 2.05302 0.00000 0.00000 0.00001 0.00001 2.05302 A83 2.14725 0.00000 -0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00001 0.00001 3.14114 A85 3.14235 -0.00000 0.00003 -0.00012 -0.00009 3.14227 D1 0.00070 -0.00000 0.00001 -0.00001 -0.00000 0.00070 D2 3.11769 -0.00000 0.00001 -0.00005 -0.00004 3.11765 D3 0.00677 0.00000 -0.00001 -0.00001 -0.00001 0.00676 D4 -3.11257 0.00000 -0.00001 0.00000 -0.00001 -3.11258 D5 1.27179 -0.00000 0.00002 -0.00010 -0.00009 1.27170 D6 -0.83366 -0.00000 0.00002 -0.00011 -0.00009 -0.83375 D7 -2.93249 0.00000 0.00002 -0.00011 -0.00010 -2.93259 D8 0.00276 -0.00000 0.00002 -0.00011 -0.00009 0.00267 D9 3.11035 -0.00000 -0.00001 -0.00004 -0.00006 3.11030 D10 -0.00372 -0.00000 0.00001 0.00001 0.00002 -0.00370 D11 -3.13505 0.00000 -0.00001 0.00003 0.00002 -3.13502 D12 -3.10759 -0.00000 0.00004 -0.00006 -0.00002 -3.10761 D13 0.04427 -0.00000 0.00003 -0.00004 -0.00002 0.04425 D14 -1.56555 0.00000 -0.00003 -0.00017 -0.00020 -1.56575 D15 2.57206 -0.00000 -0.00003 -0.00023 -0.00026 2.57180 D16 0.53154 -0.00000 -0.00003 -0.00023 -0.00026 0.53128 D17 1.53463 0.00000 -0.00007 -0.00009 -0.00016 1.53447 D18 -0.61094 -0.00000 -0.00007 -0.00015 -0.00022 -0.61116 D19 -2.65147 -0.00000 -0.00007 -0.00015 -0.00022 -2.65169 D20 -0.00101 0.00001 -0.00004 0.00018 0.00014 -0.00088 D21 3.13315 -0.00000 0.00000 0.00001 0.00001 3.13316 D22 -0.00111 -0.00001 0.00005 -0.00018 -0.00013 -0.00124 D23 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D24 0.00284 0.00000 -0.00003 0.00009 0.00006 0.00290 D25 3.13371 0.00000 -0.00002 0.00007 0.00006 3.13376 D26 -0.00802 0.00000 -0.00000 0.00002 0.00001 -0.00801 D27 -3.12479 0.00000 -0.00001 0.00006 0.00005 -3.12474 D28 0.01356 -0.00000 -0.00000 -0.00002 -0.00003 0.01354 D29 3.14108 -0.00000 0.00000 0.00001 0.00002 3.14110 D30 0.92273 -0.00000 0.00002 -0.00032 -0.00029 0.92244 D31 3.03938 -0.00000 0.00002 -0.00029 -0.00027 3.03912 D32 -1.13027 -0.00001 0.00002 -0.00032 -0.00030 -1.13057 D33 3.05180 0.00000 0.00002 -0.00024 -0.00021 3.05159 D34 -1.11474 0.00001 0.00002 -0.00021 -0.00019 -1.11493 D35 0.99879 -0.00000 0.00002 -0.00024 -0.00022 0.99857 D36 -1.14284 -0.00000 0.00003 -0.00027 -0.00024 -1.14308 D37 0.97381 0.00000 0.00003 -0.00024 -0.00022 0.97359 D38 3.08734 -0.00000 0.00003 -0.00028 -0.00025 3.08709 D39 -1.05201 -0.00000 0.00001 -0.00005 -0.00005 -1.05206 D40 1.07632 -0.00000 0.00001 -0.00006 -0.00005 1.07627 D41 3.14061 -0.00000 0.00001 -0.00006 -0.00006 3.14056 D42 3.12001 0.00000 0.00001 -0.00005 -0.00004 3.11997 D43 -1.03485 0.00000 0.00001 -0.00005 -0.00004 -1.03489 D44 1.02944 0.00000 0.00001 -0.00006 -0.00005 1.02939 D45 1.01395 0.00000 0.00001 -0.00002 -0.00002 1.01394 D46 -3.14090 -0.00000 0.00001 -0.00003 -0.00002 -3.14092 D47 -1.07661 -0.00000 0.00001 -0.00003 -0.00003 -1.07664 D48 -0.01304 0.00000 -0.00000 -0.00002 -0.00002 -0.01306 D49 -3.13867 0.00000 0.00000 -0.00001 -0.00001 -3.13868 D50 2.06833 -0.00000 0.00000 -0.00004 -0.00004 2.06830 D51 -1.05730 -0.00000 0.00001 -0.00003 -0.00003 -1.05733 D52 -2.11224 -0.00000 0.00000 -0.00006 -0.00006 -2.11229 D53 1.04531 -0.00000 0.00001 -0.00005 -0.00005 1.04526 D54 1.00666 0.00000 -0.00000 -0.00010 -0.00010 1.00656 D55 3.10192 -0.00000 0.00000 -0.00010 -0.00010 3.10181 D56 -1.09016 0.00000 0.00000 -0.00009 -0.00009 -1.09025 D57 -1.13106 -0.00000 -0.00000 -0.00010 -0.00010 -1.13116 D58 0.96420 -0.00000 0.00000 -0.00011 -0.00010 0.96409 D59 3.05530 -0.00000 0.00000 -0.00009 -0.00009 3.05522 D60 3.08627 -0.00000 -0.00000 -0.00011 -0.00011 3.08616 D61 -1.10166 -0.00000 -0.00000 -0.00011 -0.00011 -1.10177 D62 0.98945 0.00000 -0.00000 -0.00009 -0.00009 0.98935 D63 2.36236 0.00000 -0.00004 0.00022 0.00018 2.36254 D64 -0.80630 0.00000 -0.00004 0.00018 0.00014 -0.80616 D65 -1.77212 0.00000 -0.00004 0.00022 0.00018 -1.77194 D66 1.34241 0.00000 -0.00004 0.00018 0.00014 1.34255 D67 0.30161 0.00000 -0.00004 0.00024 0.00020 0.30181 D68 -2.86705 0.00000 -0.00004 0.00019 0.00016 -2.86689 D69 -0.01277 0.00000 0.00001 0.00002 0.00002 -0.01275 D70 -3.13919 -0.00000 0.00000 -0.00002 -0.00002 -3.13921 D71 3.10426 0.00000 0.00001 0.00001 0.00002 3.10428 D72 -0.02215 -0.00000 0.00001 -0.00003 -0.00003 -0.02218 D73 2.87491 0.00000 0.00013 0.00015 0.00029 2.87520 D74 -0.26801 0.00000 0.00013 0.00016 0.00029 -0.26772 D75 -0.28264 0.00000 0.00014 0.00020 0.00034 -0.28230 D76 2.85763 0.00000 0.00014 0.00021 0.00034 2.85797 D77 3.13013 0.00000 0.00001 0.00002 0.00003 3.13016 D78 -0.03003 0.00000 0.00001 0.00003 0.00005 -0.02998 D79 -0.01015 0.00000 0.00001 0.00001 0.00002 -0.01012 D80 3.11288 0.00000 0.00001 0.00002 0.00004 3.11292 D81 -3.13324 -0.00000 -0.00001 -0.00002 -0.00003 -3.13327 D82 0.00006 -0.00000 -0.00001 -0.00003 -0.00004 0.00002 D83 0.00706 -0.00000 -0.00001 -0.00001 -0.00002 0.00704 D84 3.14036 -0.00000 -0.00001 -0.00003 -0.00003 3.14032 D85 0.00622 -0.00000 -0.00000 -0.00001 -0.00001 0.00621 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11704 -0.00000 -0.00001 -0.00001 -0.00002 -3.11707 D88 0.01523 -0.00000 -0.00001 -0.00000 -0.00001 0.01522 D89 3.13913 0.00000 -0.00000 -0.00000 -0.00000 3.13912 D90 0.00090 0.00000 -0.00000 -0.00000 -0.00001 0.00089 D91 0.00681 -0.00000 -0.00001 -0.00001 -0.00002 0.00680 D92 -3.13141 -0.00000 -0.00001 -0.00001 -0.00002 -3.13143 D93 3.14102 -0.00000 0.00000 0.00000 0.00001 3.14103 D94 0.00297 -0.00000 0.00000 -0.00000 0.00000 0.00297 D95 -0.00394 -0.00000 0.00000 0.00000 0.00001 -0.00393 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13336 0.00000 0.00000 0.00002 0.00002 -3.13334 D99 3.13793 0.00000 0.00000 0.00001 0.00001 3.13794 D100 0.00468 0.00000 0.00000 0.00002 0.00002 0.00470 D101 -3.12631 -0.00000 0.00000 0.00001 0.00001 -3.12630 D102 0.01461 -0.00000 0.00000 0.00000 0.00001 0.01462 D103 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D104 3.14112 0.00000 -0.00000 -0.00000 -0.00000 3.14111 D105 -0.01235 -0.00000 -0.00001 -0.00001 -0.00002 -0.01237 D106 3.12634 -0.00000 -0.00000 -0.00002 -0.00002 3.12632 D107 -3.13848 -0.00000 -0.00000 -0.00001 -0.00001 -3.13849 D108 0.00021 -0.00000 0.00000 -0.00001 -0.00001 0.00020 D109 3.14096 -0.00000 0.00000 0.00001 0.00001 3.14097 D110 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D111 0.00004 0.00000 0.00000 0.00001 0.00001 0.00006 D112 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14137 D113 -3.14111 -0.00000 -0.00000 -0.00000 -0.00001 -3.14112 D114 0.00030 -0.00000 0.00000 -0.00001 -0.00001 0.00029 D115 0.00031 -0.00000 -0.00000 0.00000 0.00000 0.00031 D116 -3.14147 -0.00000 0.00000 -0.00001 -0.00000 -3.14147 D117 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D118 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D120 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D121 3.13837 0.00000 0.00000 0.00001 0.00001 3.13838 D122 -0.00036 0.00000 -0.00000 0.00001 0.00001 -0.00035 D123 -0.00390 0.00000 0.00000 0.00000 0.00001 -0.00390 D124 3.14055 0.00000 -0.00000 0.00001 0.00000 3.14056 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002078 0.000006 NO RMS Displacement 0.000404 0.000004 NO Predicted change in Energy=-9.333325D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964108 7.975601 6.693323 2 9 0 -1.999304 10.813073 2.800587 3 9 0 2.382726 9.367150 -0.039894 4 8 0 1.081497 8.427417 4.474807 5 7 0 1.112586 11.201139 5.092259 6 7 0 2.117565 10.928933 5.949187 7 7 0 2.699010 12.613382 4.557570 8 7 0 -0.488839 7.380992 6.490106 9 7 0 3.764149 4.213584 11.972963 10 6 0 3.042161 11.800544 5.588843 11 6 0 1.476522 12.202307 4.271468 12 6 0 -0.110754 10.433502 5.114473 13 6 0 -0.055615 9.193640 4.181986 14 6 0 -1.352176 8.341144 4.377478 15 6 0 -1.363389 7.116829 3.455138 16 6 0 -1.474745 7.893137 5.807106 17 6 0 -2.183679 7.277625 8.049437 18 6 0 -0.864171 7.032603 7.768883 19 6 0 2.979955 4.694022 11.262097 20 6 0 0.123379 6.438852 8.679765 21 6 0 -0.114803 6.363032 10.059589 22 6 0 0.815787 5.789527 10.909427 23 6 0 2.015226 5.284046 10.388647 24 6 0 2.268670 5.361466 9.013026 25 6 0 1.328398 5.934317 8.171756 26 6 0 0.066496 9.647622 2.732767 27 6 0 1.182997 9.292803 1.975314 28 6 0 1.296147 9.724511 0.663051 29 6 0 0.330640 10.509486 0.053167 30 6 0 -0.787927 10.870582 0.796590 31 6 0 -0.899082 10.438702 2.107789 32 1 0 3.996905 11.854723 6.094714 33 1 0 0.827676 12.597177 3.502044 34 1 0 0.904328 7.985674 5.327951 35 1 0 -2.211730 8.974383 4.140687 36 1 0 -2.733673 7.070120 8.956159 37 1 0 -1.028431 6.770781 10.479589 38 1 0 0.624408 5.737749 11.975783 39 1 0 3.197144 4.970449 8.610871 40 1 0 1.519326 5.988246 7.105828 41 1 0 1.957400 8.680309 2.419948 42 1 0 0.453484 10.828255 -0.975745 43 1 0 -1.575986 11.482700 0.372032 44 1 0 -0.940694 11.085034 4.835892 45 1 0 -0.253945 10.108929 6.146644 46 1 0 -0.481034 6.498976 3.637266 47 1 0 -2.256547 6.513079 3.634894 48 1 0 -1.363311 7.424859 2.406703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912788 0.000000 3 F 8.709836 5.418599 0.000000 4 O 4.636040 4.240955 4.791536 0.000000 5 N 5.439388 3.884098 5.596049 2.841787 0.000000 6 N 5.924467 5.184178 6.195043 3.082988 1.348482 7 N 7.625048 5.329377 5.636908 4.488375 2.190220 8 N 2.553783 5.260535 7.404837 2.760868 4.371735 9 N 9.343276 12.684759 13.144440 9.009736 10.158780 10 C 7.205923 5.845155 6.167572 4.057495 2.080659 11 C 6.591632 4.021794 5.239004 3.800946 1.344798 12 C 4.083585 3.010774 5.824264 2.419714 1.444411 13 C 4.031099 2.882491 4.878513 1.402093 2.494663 14 C 2.845186 3.002631 5.874977 2.437146 3.842596 15 C 3.712900 3.807235 5.595764 2.955475 5.048981 16 C 1.735045 4.223783 7.158226 2.931697 4.260067 17 C 1.713267 6.331178 9.521316 4.976080 5.916438 18 C 2.540828 6.345427 8.773223 4.072108 5.333721 19 C 8.183785 11.568619 12.244582 7.975568 9.159506 20 C 3.979965 7.629176 9.471643 4.749110 6.043849 21 C 4.695813 8.720511 10.828755 6.073105 7.041884 22 C 6.069766 9.945553 11.625072 6.959410 7.950666 23 C 6.759708 10.211035 11.205412 6.762110 7.992402 24 C 6.292590 9.302151 9.900196 5.604005 7.128165 25 C 4.977771 7.982813 8.962541 4.465863 6.104858 26 C 5.259868 2.372847 3.623704 2.356657 3.012462 27 C 6.418186 3.622062 2.346474 2.647010 3.655414 28 C 7.587663 4.076030 1.342569 4.032123 4.672473 29 C 7.833748 3.615124 2.350457 4.944664 5.146093 30 C 6.920126 2.342381 3.607361 4.795111 4.708927 31 C 5.599850 1.353001 4.065837 3.683848 3.679019 32 H 7.991347 6.920320 6.813736 4.782273 3.122720 33 H 6.776493 3.415682 5.039502 4.289242 2.135153 34 H 4.102333 4.776278 5.736540 0.976923 3.230811 35 H 2.842461 2.285120 6.224191 3.355019 4.112786 36 H 2.448147 7.241551 10.601078 6.039892 6.840231 37 H 4.419757 8.732112 11.359430 6.576750 7.296256 38 H 6.766817 10.808654 12.674413 7.981722 8.801697 39 H 7.118213 9.741598 9.738069 5.790822 7.453021 40 H 4.921475 7.361712 7.951339 3.614349 5.603049 41 H 6.555881 4.510995 2.589107 2.248023 3.769554 42 H 8.867478 4.503008 2.594729 5.988901 6.115074 43 H 7.361070 2.554502 4.507398 5.764524 5.439507 44 H 4.148834 2.310213 6.145693 3.358954 2.072478 45 H 3.492124 3.839036 6.765761 2.721383 2.042562 46 H 4.205420 4.649366 5.472573 2.619516 5.173681 47 H 3.463177 4.387732 6.570590 3.938614 5.954233 48 H 4.608793 3.469816 4.877615 3.355483 5.253815 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435518 6.424561 0.000000 9 N 9.170226 11.255185 7.627720 0.000000 10 C 1.320769 1.357197 5.728235 9.941842 0.000000 11 C 2.201625 1.321103 5.659512 11.329870 2.085213 12 C 2.430556 3.599555 3.369440 10.036988 3.469108 13 C 3.294989 4.407228 2.966613 10.004542 4.286189 14 C 4.605000 5.890379 2.475972 10.045145 5.722330 15 C 5.733189 6.923188 3.169487 10.357307 6.774862 16 C 4.705416 6.423573 1.304144 8.888359 5.976447 17 C 6.020283 8.031445 2.305359 7.756228 7.336261 18 C 5.232918 7.358933 1.377505 6.858754 6.537987 19 C 8.236799 10.380071 6.482611 1.162373 9.093533 20 C 5.620824 7.858193 2.461107 5.390007 6.842575 21 C 6.536538 8.789576 3.730597 4.829844 7.714955 22 C 7.260310 9.510921 4.874957 3.508211 8.330527 23 C 7.182203 9.390857 5.085878 2.591269 8.158276 24 C 6.356622 8.522123 4.248232 3.509319 7.333829 25 C 5.523477 7.716919 2.867607 4.831457 6.634836 26 C 4.024177 4.365291 4.423077 11.339428 4.652615 27 C 4.397954 4.471307 5.180097 11.507119 4.775233 28 C 5.483483 5.047858 6.529382 12.820900 5.623336 29 C 6.175118 5.506832 7.203694 13.910748 6.297847 30 C 5.915618 5.416738 6.684521 13.782175 6.204844 31 C 4.908851 4.865894 5.359346 12.562622 5.431919 32 H 2.100044 2.150095 6.347638 9.643391 1.081839 33 H 3.230380 2.148555 6.153886 12.274526 3.145362 34 H 3.243556 5.022953 1.912371 8.158641 4.380825 35 H 5.082689 6.126293 3.320694 10.941703 6.139032 36 H 6.889617 8.921288 3.349230 7.712496 8.189993 37 H 6.907392 9.115927 4.071792 5.633670 8.110958 38 H 8.093070 10.325125 5.833715 3.490137 9.132142 39 H 6.614650 8.665554 4.888235 3.492564 7.470400 40 H 5.109413 7.195673 2.520235 5.646031 6.197022 41 H 4.187778 4.537452 4.923261 10.699349 4.577605 42 H 7.122778 6.232707 8.277108 14.912525 7.123230 43 H 6.712200 6.088740 7.445584 14.694853 6.974484 44 H 3.258334 3.957368 4.081730 10.967687 4.116069 45 H 2.517033 4.185378 2.759489 9.211197 3.746601 46 H 5.632248 6.953100 2.986086 9.629561 6.657941 47 H 6.632389 7.913443 3.468472 10.538494 7.736376 48 H 6.078176 6.931771 4.176219 11.318855 6.977164 11 12 13 14 15 11 C 0.000000 12 C 2.521661 0.000000 13 C 3.377503 1.552363 0.000000 14 C 4.787625 2.542096 1.563981 0.000000 15 C 5.881630 3.914435 2.559633 1.532900 0.000000 16 C 5.443997 2.965412 2.519177 1.503186 2.479275 17 C 7.205735 4.782321 4.812167 3.912257 4.669723 18 C 6.666078 4.379457 4.264935 3.667704 4.343352 19 C 10.368391 8.960323 8.921278 8.914417 9.256524 20 C 7.381158 5.359417 5.277396 4.930076 5.474199 21 C 8.374472 6.404913 6.523960 6.142508 6.763575 22 C 9.253259 7.483747 7.589847 7.340107 7.878893 23 C 9.250536 7.671610 7.622070 7.537865 7.927653 24 C 8.361039 6.825388 6.589902 6.593733 6.867552 25 C 7.383893 5.626793 5.334505 5.232097 5.557925 26 C 3.298817 2.514269 1.523564 2.534678 2.995214 27 C 3.718023 3.581802 2.532468 3.619827 3.661806 28 C 4.380945 4.721991 3.806835 4.767000 4.654986 29 C 4.687510 5.081085 4.350608 5.121840 5.094435 30 C 4.356145 4.392462 3.848289 4.420316 4.635699 31 C 3.665420 3.108318 2.562013 3.123545 3.614661 32 H 3.130075 4.455739 5.211795 6.626221 7.625467 33 H 1.081174 2.856934 3.581423 4.861272 5.902303 34 H 4.384468 2.658539 1.921954 2.474181 3.066734 35 H 4.903040 2.737039 2.167628 1.093569 2.154104 36 H 8.124741 5.740260 5.871461 4.948571 5.669311 37 H 8.620732 6.560649 6.817361 6.309248 7.040941 38 H 10.093219 8.346744 8.552712 8.271566 8.857460 39 H 8.607597 7.280930 6.930426 7.069619 7.210200 40 H 6.830079 5.136434 4.615608 4.607119 4.786573 41 H 4.007972 3.822488 2.724062 3.860084 3.813624 42 H 5.519771 6.129025 5.434458 6.172772 6.058748 43 H 5.004123 5.073310 4.697561 5.095397 5.348979 44 H 2.722096 1.091285 2.188225 2.812187 4.222772 45 H 3.300460 1.091434 2.176458 2.731506 4.174653 46 H 6.063186 4.218974 2.781891 2.168037 1.092457 47 H 6.834351 4.707791 3.511242 2.170516 1.092959 48 H 5.862253 4.237080 2.826709 2.173397 1.092749 16 17 18 19 20 16 C 0.000000 17 C 2.430945 0.000000 18 C 2.227530 1.371076 0.000000 19 C 7.735349 6.607519 5.696386 0.000000 20 C 3.594596 2.534437 1.468844 4.227635 0.000000 21 C 4.719563 3.026126 2.501442 3.716066 1.402281 22 C 5.975399 4.403496 3.772335 2.451149 2.423312 23 C 6.322799 5.203563 4.267499 1.428896 2.798739 24 C 5.540798 4.942022 3.762351 2.451474 2.423653 25 C 4.157663 3.762197 2.485135 3.717012 1.401677 26 C 3.860726 6.240766 5.750385 10.284740 6.757679 27 C 4.868808 7.231212 6.547125 10.517708 7.363253 28 C 6.123159 8.523799 7.899759 11.852460 8.742920 29 C 6.573622 8.983711 8.546845 12.902659 9.541028 30 C 5.868745 8.213481 7.959194 12.722958 9.089288 31 C 4.527277 6.851700 6.606869 11.482580 7.761128 32 H 6.761349 7.935389 7.048812 8.888851 7.142713 33 H 5.722102 7.618706 7.213373 11.283200 8.076497 34 H 2.428610 4.176555 3.161342 7.096287 3.773221 35 H 2.118770 4.261232 4.330153 9.797426 5.699550 36 H 3.489813 1.080600 2.214965 6.603691 2.938986 37 H 4.826073 2.738089 2.728270 4.581746 2.162454 38 H 6.863288 5.066830 4.646561 2.673446 3.406804 39 H 6.183022 5.881457 4.632030 2.674431 3.407196 40 H 3.778856 4.033007 2.685401 4.591626 2.151509 41 H 4.885908 7.127917 6.267958 9.752933 6.897323 42 H 7.638065 10.050647 9.623497 13.920368 10.611536 43 H 6.514234 8.774651 8.661608 13.617499 9.866442 44 H 3.378857 5.135002 5.003048 9.874848 6.123285 45 H 2.552523 3.919283 3.530979 8.120787 4.475325 46 H 2.763937 4.792969 4.183516 8.565883 5.078950 47 H 2.689661 4.480852 4.393004 9.428900 5.578556 48 H 3.434304 5.703958 5.399628 10.234229 6.521792 21 22 23 24 25 21 C 0.000000 22 C 1.384605 0.000000 23 C 2.410293 1.401919 0.000000 24 C 2.789152 2.427023 1.400914 0.000000 25 C 2.414651 2.789010 2.410227 1.385643 0.000000 26 C 8.031421 9.072161 9.025013 7.915956 6.705493 27 C 8.696168 9.603445 9.356651 8.134095 7.049572 28 C 10.078951 10.986495 10.715504 9.471223 8.411139 29 C 10.840663 11.847859 11.703214 10.513665 9.372256 30 C 10.323481 11.430595 11.448783 10.353887 9.123520 31 C 8.969800 10.100715 10.180191 9.137576 7.875459 32 H 7.923702 8.371833 8.095599 7.325690 6.818082 33 H 9.096935 10.060495 10.115210 9.208850 8.151726 34 H 5.104899 5.998648 5.843247 4.725217 3.532015 35 H 6.800709 8.070006 8.397782 7.541010 6.166362 36 H 2.928483 4.248981 5.272014 5.286414 4.290193 37 H 1.085069 2.132782 3.388583 3.873996 3.403000 38 H 2.146908 1.084630 2.158523 3.409269 3.873611 39 H 3.873895 3.409562 2.157722 1.084752 2.148040 40 H 3.396402 3.873219 3.393924 2.142843 1.084234 41 H 8.247903 9.040528 8.662454 7.387847 6.404640 42 H 11.918043 12.914230 12.740749 11.530665 10.411190 43 H 11.054177 12.213496 12.314735 11.265775 10.002785 44 H 7.089881 8.247147 8.556987 7.778670 6.542679 45 H 5.418693 6.518102 6.813459 6.092465 4.902272 46 H 6.434193 7.420875 7.299899 6.144396 4.914721 47 H 6.773942 7.929791 8.085280 7.122367 5.811189 48 H 7.826424 8.928555 8.927992 7.816162 6.534742 26 27 28 29 30 26 C 0.000000 27 C 1.395065 0.000000 28 C 2.408667 1.386077 0.000000 29 C 2.827160 2.429296 1.385766 0.000000 30 C 2.444269 2.786274 2.382158 1.390777 0.000000 31 C 1.395975 2.380270 2.723300 2.395558 1.384962 32 H 5.623353 5.608116 6.429219 7.193848 7.206474 33 H 3.141824 3.657328 4.065901 4.062050 3.593158 34 H 3.193590 3.609213 4.993833 5.875550 5.632021 35 H 2.761486 4.039109 4.996183 5.052525 4.099485 36 H 7.294866 8.307396 9.594837 10.024097 9.209127 37 H 8.335966 9.141865 10.511546 11.159537 10.517922 38 H 10.051454 10.628256 12.013468 12.845410 12.382045 39 H 8.138121 8.171300 9.454245 10.589243 10.571441 40 H 5.884336 6.111905 7.451098 8.461360 8.304644 41 H 2.146874 1.082843 2.148093 3.404980 3.869032 42 H 3.911101 3.405664 2.148018 1.084142 2.164269 43 H 3.411500 3.870162 3.380099 2.164266 1.084424 44 H 2.739292 3.988115 4.926163 4.982169 4.047875 45 H 3.459776 4.486743 5.711424 6.134546 5.430317 46 H 3.321427 3.651925 4.733752 5.439556 5.222506 47 H 4.004463 4.723509 5.636203 5.957649 5.403763 48 H 2.662957 3.187318 3.924467 4.233618 3.846627 31 32 33 34 35 31 C 0.000000 32 H 6.470809 0.000000 33 H 3.095909 4.161393 0.000000 34 H 4.431600 5.012135 4.960421 0.000000 35 H 2.828419 7.117705 4.771844 3.478068 0.000000 36 H 7.849411 8.739621 8.542771 5.218926 5.204557 37 H 9.140975 8.386155 9.277832 5.634794 6.814523 38 H 11.036181 9.131160 10.904006 7.023190 8.939139 39 H 9.432441 7.373188 9.480585 5.012599 8.078982 40 H 7.115873 6.447969 7.559340 2.743864 5.624042 41 H 3.368810 5.266914 4.217708 3.169851 4.519852 42 H 3.389596 7.975014 4.829047 6.929654 6.059545 43 H 2.135646 7.996537 4.100808 6.553036 4.571498 44 H 2.803930 5.153343 2.681951 3.640366 2.560017 45 H 4.103329 4.595674 3.788825 2.553442 3.023901 46 H 4.246823 7.401015 6.238515 2.643467 3.062087 47 H 4.425526 8.584262 6.822488 3.876353 2.513136 48 H 3.064002 7.871279 5.723030 3.740373 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306143 0.000000 38 H 4.708509 2.457159 0.000000 39 H 6.300987 4.958708 4.304690 0.000000 40 H 4.762581 4.299498 4.957831 2.473083 0.000000 41 H 8.204933 8.804504 10.087096 7.323084 5.421861 42 H 11.087121 12.242705 13.917059 11.564807 9.480164 43 H 9.721026 11.165335 13.133669 11.535626 9.225725 44 H 6.025853 7.104350 9.056547 8.292185 6.097668 45 H 4.824602 5.524262 7.338772 6.662312 4.587434 46 H 5.804413 6.869564 8.445848 6.371981 4.036485 47 H 5.371574 6.958774 8.858413 7.542069 5.155584 48 H 6.700680 8.106260 9.917897 8.081682 5.696950 41 42 43 44 45 41 H 0.000000 42 H 4.290241 0.000000 43 H 4.952997 2.522608 0.000000 44 H 4.474197 5.982039 4.526343 0.000000 45 H 4.562813 7.193491 6.081216 1.772704 0.000000 46 H 3.490851 6.394986 6.057902 4.762344 4.402307 47 H 4.891864 6.871899 5.983859 4.906795 4.821768 48 H 3.550135 5.130769 4.544358 4.413213 4.735197 46 47 48 46 H 0.000000 47 H 1.775571 0.000000 48 H 1.774813 1.771347 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305028 0.0724297 0.0656292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9895414266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000060 -0.000094 0.000133 Rot= 1.000000 0.000004 -0.000003 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 6 cycles NFock= 6 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 0.000009168 -0.000001502 -0.000001154 2 9 -0.000003654 0.000002438 0.000001475 3 9 -0.000006394 0.000002745 0.000004323 4 8 -0.000007028 0.000002153 0.000004996 5 7 0.000007131 -0.000012035 0.000008538 6 7 -0.000004778 -0.000005809 -0.000004410 7 7 -0.000003808 -0.000003753 -0.000000135 8 7 0.000012544 -0.000005879 0.000006759 9 7 0.000000306 -0.000003204 0.000000273 10 6 -0.000002564 0.000007208 0.000000075 11 6 0.000005849 0.000010610 -0.000004408 12 6 -0.000000907 0.000014758 0.000005626 13 6 0.000006005 -0.000014980 0.000005752 14 6 0.000006627 0.000005058 0.000001447 15 6 -0.000005669 -0.000000515 -0.000001643 16 6 -0.000023757 0.000002071 -0.000001138 17 6 0.000000013 -0.000002522 0.000005400 18 6 -0.000001846 0.000003471 -0.000007885 19 6 -0.000003404 0.000002208 -0.000003600 20 6 0.000000078 -0.000000151 -0.000003998 21 6 0.000001094 -0.000002851 0.000006984 22 6 -0.000008574 0.000002982 0.000000120 23 6 0.000006551 -0.000004957 -0.000002378 24 6 -0.000000721 -0.000000981 -0.000000591 25 6 0.000000515 0.000000143 -0.000001755 26 6 0.000002041 0.000003145 -0.000004331 27 6 -0.000002425 -0.000000182 0.000001908 28 6 0.000009557 -0.000001325 -0.000010732 29 6 -0.000001352 0.000001233 0.000003772 30 6 -0.000001651 0.000001274 0.000003418 31 6 0.000004007 -0.000001379 -0.000006409 32 1 -0.000000552 -0.000001823 0.000001059 33 1 0.000002018 -0.000001402 -0.000000024 34 1 0.000001446 0.000004241 -0.000007792 35 1 0.000001941 0.000001873 -0.000000188 36 1 -0.000003016 0.000000892 -0.000001076 37 1 0.000000179 -0.000001155 -0.000000117 38 1 -0.000000682 -0.000001309 -0.000000033 39 1 0.000000360 -0.000001079 -0.000001959 40 1 0.000001180 -0.000001444 0.000000150 41 1 -0.000000788 0.000000551 0.000001906 42 1 0.000000710 0.000001248 -0.000000171 43 1 0.000000443 0.000001261 0.000000308 44 1 0.000000866 -0.000001178 0.000003765 45 1 -0.000000172 -0.000001679 -0.000001117 46 1 0.000001549 0.000000523 0.000000640 47 1 0.000001669 0.000001310 -0.000000259 48 1 -0.000000106 -0.000000302 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023757 RMS 0.000004716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011489 RMS 0.000002281 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.15D-08 DEPred=-9.33D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.29D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00185 0.00283 0.00331 0.00404 0.00763 Eigenvalues --- 0.00945 0.00958 0.01315 0.01579 0.01631 Eigenvalues --- 0.01802 0.01880 0.02049 0.02067 0.02078 Eigenvalues --- 0.02139 0.02148 0.02179 0.02183 0.02185 Eigenvalues --- 0.02192 0.02210 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02267 0.02278 0.02407 Eigenvalues --- 0.02454 0.02482 0.02609 0.03137 0.04516 Eigenvalues --- 0.04705 0.04865 0.05145 0.05474 0.05560 Eigenvalues --- 0.05635 0.05921 0.06012 0.06603 0.07023 Eigenvalues --- 0.07296 0.08467 0.08513 0.09657 0.12735 Eigenvalues --- 0.15352 0.15425 0.15718 0.15944 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16011 Eigenvalues --- 0.16026 0.16052 0.16177 0.16754 0.18416 Eigenvalues --- 0.19107 0.19665 0.20513 0.22011 0.22243 Eigenvalues --- 0.22757 0.22928 0.22986 0.23435 0.23769 Eigenvalues --- 0.23951 0.24624 0.24910 0.24980 0.25016 Eigenvalues --- 0.25052 0.25121 0.25802 0.25966 0.26652 Eigenvalues --- 0.27652 0.28285 0.29392 0.29899 0.30831 Eigenvalues --- 0.31663 0.33461 0.34262 0.34478 0.34533 Eigenvalues --- 0.34588 0.34681 0.34723 0.34801 0.35327 Eigenvalues --- 0.35419 0.35452 0.35482 0.35485 0.35511 Eigenvalues --- 0.35661 0.35851 0.35968 0.36155 0.36439 Eigenvalues --- 0.40083 0.40214 0.41076 0.41748 0.42459 Eigenvalues --- 0.43096 0.43621 0.45513 0.46581 0.46705 Eigenvalues --- 0.46877 0.47047 0.47191 0.47661 0.47756 Eigenvalues --- 0.48015 0.48159 0.50622 0.51460 0.52358 Eigenvalues --- 0.53745 0.54487 0.56478 0.56533 0.60142 Eigenvalues --- 0.65664 0.67792 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.74609205D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51671 -0.43892 -0.07779 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024807 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 3.27876 -0.00001 -0.00002 -0.00002 -0.00004 3.27872 R2 3.23761 -0.00000 -0.00001 -0.00000 -0.00001 3.23760 R3 2.55680 0.00000 -0.00000 0.00001 0.00001 2.55681 R4 2.53709 -0.00001 -0.00001 -0.00001 -0.00002 2.53707 R5 2.64957 -0.00001 0.00000 -0.00002 -0.00002 2.64956 R6 1.84612 -0.00001 0.00002 -0.00001 0.00000 1.84612 R7 2.54826 -0.00001 0.00000 -0.00001 -0.00001 2.54825 R8 2.54130 0.00001 0.00000 0.00001 0.00001 2.54131 R9 2.72954 -0.00000 -0.00000 -0.00001 -0.00001 2.72953 R10 2.49589 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49652 -0.00001 -0.00000 -0.00001 -0.00001 2.49651 R13 2.46448 0.00001 0.00001 0.00001 0.00002 2.46450 R14 2.60311 -0.00000 0.00000 -0.00001 -0.00000 2.60310 R15 2.19657 0.00000 -0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 -0.00000 -0.00000 -0.00000 2.04312 R18 2.93354 0.00001 0.00000 0.00002 0.00002 2.93356 R19 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.95550 -0.00000 0.00001 -0.00001 -0.00000 2.95549 R22 2.87912 0.00001 0.00000 0.00002 0.00003 2.87915 R23 2.89676 0.00000 0.00000 0.00001 0.00001 2.89677 R24 2.84061 0.00000 0.00000 0.00001 0.00001 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00001 2.06445 R27 2.06539 -0.00000 -0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 -0.00000 0.00000 0.00000 2.04204 R31 2.77571 0.00000 0.00000 -0.00000 -0.00000 2.77571 R32 2.70022 -0.00000 -0.00000 -0.00000 -0.00001 2.70022 R33 2.64993 0.00001 0.00001 0.00000 0.00001 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61652 -0.00000 -0.00000 -0.00001 -0.00001 2.61651 R36 2.05048 -0.00000 -0.00000 0.00000 -0.00000 2.05048 R37 2.64924 0.00001 0.00000 0.00001 0.00001 2.64925 R38 2.04965 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 -0.00000 -0.00000 -0.00000 2.64734 R40 2.61848 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00001 0.00001 2.63802 R45 2.61931 0.00000 0.00000 0.00001 0.00001 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61720 -0.00000 -0.00000 -0.00000 -0.00001 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56471 0.00000 0.00000 0.00001 0.00001 1.56472 A2 1.85710 -0.00000 -0.00001 0.00001 -0.00001 1.85710 A3 1.91394 0.00000 -0.00001 0.00001 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00001 -0.00001 -0.00000 2.25783 A6 1.78762 -0.00000 0.00001 -0.00001 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 0.00000 1.78459 A8 1.96007 -0.00000 0.00001 -0.00001 -0.00000 1.96007 A9 2.01036 0.00000 -0.00001 0.00001 0.00000 2.01037 A10 2.12149 -0.00000 0.00000 -0.00001 -0.00001 2.12148 A11 2.15131 0.00000 0.00000 0.00000 0.00001 2.15132 A12 1.92826 -0.00000 0.00000 -0.00001 -0.00001 1.92825 A13 2.14581 0.00000 -0.00000 0.00000 0.00000 2.14581 A14 2.20907 0.00000 0.00000 0.00000 0.00000 2.20907 A15 1.96616 -0.00000 -0.00000 -0.00002 -0.00002 1.96614 A16 1.89958 0.00000 0.00003 0.00001 0.00003 1.89962 A17 1.85845 0.00000 -0.00001 0.00001 -0.00001 1.85845 A18 1.92892 0.00000 0.00001 0.00001 0.00002 1.92894 A19 1.91263 -0.00000 -0.00002 -0.00000 -0.00002 1.91261 A20 1.89567 -0.00000 -0.00001 -0.00000 -0.00001 1.89566 A21 1.91753 -0.00000 -0.00001 -0.00001 -0.00002 1.91752 A22 1.92661 0.00000 0.00001 0.00000 0.00002 1.92663 A23 1.87181 -0.00000 0.00001 -0.00001 0.00000 1.87181 A24 1.90797 0.00000 -0.00000 0.00001 0.00000 1.90798 A25 1.91371 0.00000 -0.00000 0.00001 0.00000 1.91372 A26 1.92598 -0.00000 -0.00001 -0.00000 -0.00001 1.92597 A27 1.94572 -0.00000 -0.00000 0.00000 0.00000 1.94573 A28 1.92723 0.00001 -0.00000 0.00003 0.00003 1.92726 A29 1.88485 -0.00000 -0.00001 -0.00002 -0.00002 1.88482 A30 1.91093 -0.00000 0.00000 -0.00002 -0.00002 1.91091 A31 1.90335 0.00000 0.00001 0.00000 0.00001 1.90336 A32 1.89065 -0.00000 -0.00000 0.00000 0.00000 1.89065 A33 1.92356 -0.00000 -0.00001 -0.00001 -0.00003 1.92353 A34 1.92646 0.00000 0.00001 0.00000 0.00001 1.92648 A35 1.93067 0.00000 0.00000 0.00001 0.00001 1.93068 A36 1.89673 0.00000 0.00000 -0.00000 0.00000 1.89673 A37 1.89581 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A38 1.88975 -0.00000 -0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 -0.00000 -0.00000 -0.00000 1.98242 A40 2.14315 0.00000 0.00002 0.00001 0.00003 2.14318 A41 2.15734 -0.00000 -0.00002 -0.00001 -0.00003 2.15731 A42 1.92754 -0.00000 0.00001 -0.00001 -0.00001 1.92753 A43 2.10663 -0.00000 -0.00002 -0.00001 -0.00003 2.10660 A44 2.24876 0.00000 0.00001 0.00002 0.00003 2.24879 A45 1.98995 0.00000 -0.00001 0.00001 0.00000 1.98995 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20482 -0.00000 0.00001 -0.00001 0.00000 2.20482 A48 2.11515 -0.00000 -0.00000 -0.00000 -0.00001 2.11514 A49 2.09295 0.00000 0.00001 0.00000 0.00001 2.09296 A50 2.07509 0.00000 -0.00001 0.00000 -0.00001 2.07508 A51 2.10852 -0.00000 0.00001 -0.00000 0.00001 2.10853 A52 2.09852 0.00000 0.00001 -0.00000 0.00000 2.09853 A53 2.07599 -0.00000 -0.00001 0.00000 -0.00001 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 -0.00000 0.00000 0.00000 2.09974 A56 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A57 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09545 0.00000 0.00000 0.00000 0.00001 2.09546 A59 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09990 -0.00000 -0.00000 -0.00000 -0.00001 2.09989 A63 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10848 A64 2.08265 0.00000 0.00001 0.00001 0.00002 2.08267 A65 2.09203 -0.00000 -0.00001 -0.00000 -0.00002 2.09201 A66 2.09996 -0.00000 -0.00000 -0.00001 -0.00001 2.09995 A67 2.14037 0.00000 -0.00000 0.00002 0.00002 2.14039 A68 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09457 0.00000 -0.00000 0.00001 0.00001 2.09458 A70 2.08665 -0.00000 -0.00001 -0.00001 -0.00002 2.08662 A71 2.10197 0.00000 0.00001 0.00001 0.00002 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00001 2.07016 A73 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A74 2.13675 -0.00000 -0.00000 -0.00001 -0.00001 2.13674 A75 2.06256 0.00000 0.00000 0.00000 0.00001 2.06257 A76 2.10052 -0.00000 -0.00000 -0.00000 -0.00001 2.10051 A77 2.12011 -0.00000 -0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 0.00000 -0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 -0.00000 -0.00000 -0.00000 2.11970 A80 2.08099 0.00000 0.00000 0.00000 0.00001 2.08100 A81 2.08291 0.00000 -0.00000 0.00001 0.00000 2.08291 A82 2.05302 -0.00000 0.00001 -0.00001 -0.00000 2.05302 A83 2.14725 0.00000 -0.00000 0.00000 0.00000 2.14725 A84 3.14114 -0.00000 0.00001 -0.00000 0.00000 3.14114 A85 3.14227 0.00000 -0.00003 0.00004 0.00000 3.14227 D1 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.11765 -0.00000 -0.00001 -0.00001 -0.00002 3.11763 D3 0.00676 0.00000 -0.00001 -0.00000 -0.00001 0.00675 D4 -3.11258 0.00000 -0.00001 -0.00000 -0.00002 -3.11260 D5 1.27170 -0.00000 -0.00003 0.00001 -0.00003 1.27167 D6 -0.83375 -0.00000 -0.00003 0.00000 -0.00003 -0.83379 D7 -2.93259 0.00000 -0.00004 0.00001 -0.00003 -2.93262 D8 0.00267 0.00000 -0.00004 0.00012 0.00008 0.00275 D9 3.11030 0.00000 -0.00004 0.00014 0.00010 3.11040 D10 -0.00370 -0.00000 0.00001 -0.00009 -0.00008 -0.00378 D11 -3.13502 -0.00000 0.00001 -0.00007 -0.00006 -3.13508 D12 -3.10761 -0.00000 0.00001 -0.00011 -0.00010 -3.10771 D13 0.04425 -0.00000 0.00001 -0.00009 -0.00008 0.04417 D14 -1.56575 0.00000 -0.00012 -0.00005 -0.00018 -1.56592 D15 2.57180 -0.00000 -0.00015 -0.00006 -0.00021 2.57159 D16 0.53128 -0.00000 -0.00015 -0.00006 -0.00022 0.53106 D17 1.53447 0.00000 -0.00013 -0.00002 -0.00015 1.53432 D18 -0.61116 -0.00000 -0.00016 -0.00003 -0.00019 -0.61135 D19 -2.65169 -0.00000 -0.00016 -0.00004 -0.00019 -2.65188 D20 -0.00088 -0.00000 0.00005 -0.00011 -0.00006 -0.00093 D21 3.13316 -0.00000 0.00000 -0.00003 -0.00002 3.13314 D22 -0.00124 0.00000 -0.00005 0.00006 0.00001 -0.00123 D23 -3.13513 -0.00000 0.00000 -0.00003 -0.00002 -3.13515 D24 0.00290 -0.00000 0.00002 0.00002 0.00004 0.00294 D25 3.13376 -0.00000 0.00002 -0.00000 0.00002 3.13378 D26 -0.00801 0.00000 0.00001 -0.00000 0.00001 -0.00800 D27 -3.12474 0.00000 0.00002 0.00001 0.00003 -3.12470 D28 0.01354 0.00000 -0.00002 -0.00000 -0.00002 0.01352 D29 3.14110 -0.00000 0.00001 -0.00000 0.00001 3.14111 D30 0.92244 -0.00000 -0.00013 0.00007 -0.00007 0.92237 D31 3.03912 0.00000 -0.00012 0.00007 -0.00005 3.03906 D32 -1.13057 -0.00000 -0.00014 0.00008 -0.00006 -1.13064 D33 3.05159 -0.00000 -0.00009 0.00007 -0.00002 3.05156 D34 -1.11493 0.00000 -0.00008 0.00007 -0.00001 -1.11494 D35 0.99857 0.00000 -0.00010 0.00008 -0.00002 0.99855 D36 -1.14308 -0.00000 -0.00011 0.00007 -0.00003 -1.14312 D37 0.97359 0.00000 -0.00010 0.00008 -0.00002 0.97357 D38 3.08709 -0.00000 -0.00011 0.00008 -0.00003 3.08706 D39 -1.05206 0.00000 -0.00002 -0.00001 -0.00003 -1.05209 D40 1.07627 -0.00000 -0.00002 -0.00002 -0.00004 1.07624 D41 3.14056 0.00000 -0.00003 -0.00001 -0.00003 3.14052 D42 3.11997 0.00000 -0.00002 -0.00001 -0.00003 3.11994 D43 -1.03489 -0.00000 -0.00002 -0.00001 -0.00003 -1.03492 D44 1.02939 0.00000 -0.00002 -0.00000 -0.00003 1.02937 D45 1.01394 -0.00000 -0.00000 -0.00002 -0.00003 1.01391 D46 -3.14092 -0.00000 -0.00000 -0.00003 -0.00003 -3.14095 D47 -1.07664 -0.00000 -0.00001 -0.00002 -0.00003 -1.07666 D48 -0.01306 0.00000 -0.00001 0.00000 -0.00001 -0.01307 D49 -3.13868 0.00000 -0.00000 -0.00002 -0.00002 -3.13870 D50 2.06830 -0.00000 -0.00002 -0.00001 -0.00002 2.06827 D51 -1.05733 -0.00000 -0.00001 -0.00003 -0.00004 -1.05737 D52 -2.11229 -0.00000 -0.00003 0.00001 -0.00002 -2.11232 D53 1.04526 -0.00000 -0.00002 -0.00002 -0.00004 1.04523 D54 1.00656 0.00000 -0.00005 -0.00003 -0.00008 1.00647 D55 3.10181 0.00000 -0.00005 -0.00004 -0.00009 3.10172 D56 -1.09025 0.00000 -0.00004 -0.00003 -0.00007 -1.09032 D57 -1.13116 -0.00000 -0.00005 -0.00006 -0.00011 -1.13127 D58 0.96409 -0.00000 -0.00005 -0.00007 -0.00012 0.96398 D59 3.05522 -0.00000 -0.00004 -0.00005 -0.00010 3.05512 D60 3.08616 -0.00000 -0.00006 -0.00005 -0.00011 3.08606 D61 -1.10177 -0.00000 -0.00005 -0.00006 -0.00011 -1.10188 D62 0.98935 -0.00000 -0.00005 -0.00004 -0.00009 0.98926 D63 2.36254 0.00000 0.00006 0.00009 0.00015 2.36269 D64 -0.80616 0.00000 0.00004 0.00008 0.00012 -0.80604 D65 -1.77194 0.00000 0.00006 0.00010 0.00016 -1.77177 D66 1.34255 0.00000 0.00004 0.00009 0.00013 1.34268 D67 0.30181 0.00000 0.00007 0.00009 0.00016 0.30197 D68 -2.86689 0.00000 0.00005 0.00008 0.00014 -2.86676 D69 -0.01275 -0.00000 0.00002 0.00000 0.00002 -0.01273 D70 -3.13921 -0.00000 -0.00001 0.00000 -0.00001 -3.13922 D71 3.10428 -0.00000 0.00002 0.00000 0.00002 3.10430 D72 -0.02218 0.00000 -0.00001 0.00000 -0.00001 -0.02219 D73 2.87520 0.00000 0.00024 0.00000 0.00025 2.87544 D74 -0.26772 0.00000 0.00024 0.00000 0.00025 -0.26747 D75 -0.28230 0.00000 0.00027 0.00000 0.00028 -0.28202 D76 2.85797 0.00000 0.00027 0.00000 0.00028 2.85825 D77 3.13016 -0.00000 0.00002 -0.00001 0.00002 3.13018 D78 -0.02998 0.00000 0.00003 -0.00000 0.00003 -0.02995 D79 -0.01012 -0.00000 0.00002 -0.00000 0.00001 -0.01011 D80 3.11292 0.00000 0.00003 -0.00000 0.00003 3.11295 D81 -3.13327 0.00000 -0.00002 0.00000 -0.00002 -3.13328 D82 0.00002 -0.00000 -0.00003 0.00000 -0.00002 -0.00000 D83 0.00704 0.00000 -0.00002 0.00000 -0.00001 0.00702 D84 3.14032 -0.00000 -0.00002 0.00000 -0.00002 3.14030 D85 0.00621 0.00000 -0.00001 0.00000 -0.00001 0.00621 D86 3.13850 0.00000 0.00000 0.00000 0.00001 3.13851 D87 -3.11707 -0.00000 -0.00002 0.00000 -0.00002 -3.11709 D88 0.01522 -0.00000 -0.00001 0.00000 -0.00001 0.01522 D89 3.13912 0.00000 -0.00000 0.00000 0.00000 3.13912 D90 0.00089 -0.00000 -0.00001 0.00000 -0.00000 0.00089 D91 0.00680 -0.00000 -0.00001 0.00000 -0.00001 0.00679 D92 -3.13143 -0.00000 -0.00001 -0.00000 -0.00002 -3.13145 D93 3.14103 -0.00000 0.00000 -0.00000 0.00000 3.14103 D94 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D95 -0.00393 0.00000 0.00001 -0.00000 0.00001 -0.00393 D96 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13334 0.00000 0.00001 0.00000 0.00001 -3.13333 D99 3.13794 0.00000 0.00001 -0.00000 0.00001 3.13795 D100 0.00470 0.00000 0.00001 0.00000 0.00002 0.00472 D101 -3.12630 -0.00000 0.00001 -0.00001 0.00000 -3.12629 D102 0.01462 -0.00000 0.00001 -0.00002 -0.00001 0.01460 D103 0.00020 0.00000 0.00000 0.00001 0.00002 0.00022 D104 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D105 -0.01237 0.00000 -0.00002 0.00001 -0.00000 -0.01237 D106 3.12632 -0.00000 -0.00001 -0.00000 -0.00001 3.12630 D107 -3.13849 -0.00000 -0.00001 -0.00001 -0.00002 -3.13850 D108 0.00020 -0.00000 -0.00000 -0.00002 -0.00003 0.00017 D109 3.14097 -0.00000 0.00000 -0.00001 -0.00001 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D112 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14135 D113 -3.14112 -0.00000 -0.00000 -0.00000 -0.00001 -3.14113 D114 0.00029 0.00000 -0.00001 0.00000 -0.00000 0.00029 D115 0.00031 -0.00000 -0.00000 -0.00002 -0.00002 0.00029 D116 -3.14147 -0.00000 -0.00000 -0.00001 -0.00001 -3.14148 D117 0.00009 0.00000 -0.00000 0.00001 0.00001 0.00010 D118 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14079 D119 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13838 0.00000 0.00001 -0.00000 0.00000 3.13839 D122 -0.00035 0.00000 0.00001 0.00001 0.00001 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 0.00000 -0.00390 D124 3.14056 0.00000 0.00000 0.00001 0.00001 3.14057 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001494 0.000006 NO RMS Displacement 0.000248 0.000004 NO Predicted change in Energy=-3.888117D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964196 7.975489 6.693333 2 9 0 -1.999336 10.813116 2.800547 3 9 0 2.382647 9.367020 -0.039922 4 8 0 1.081434 8.427398 4.474800 5 7 0 1.112716 11.201044 5.092271 6 7 0 2.117570 10.928874 5.949344 7 7 0 2.699284 12.613132 4.557608 8 7 0 -0.488890 7.381075 6.490124 9 7 0 3.764280 4.213823 11.972935 10 6 0 3.042247 11.800420 5.589040 11 6 0 1.476831 12.202064 4.271368 12 6 0 -0.110699 10.433536 5.114480 13 6 0 -0.055649 9.193655 4.181994 14 6 0 -1.352252 8.341232 4.377514 15 6 0 -1.363568 7.116930 3.455152 16 6 0 -1.474837 7.893185 5.807133 17 6 0 -2.183744 7.277512 8.049428 18 6 0 -0.864215 7.032588 7.768873 19 6 0 2.980058 4.694215 11.262069 20 6 0 0.123371 6.438874 8.679740 21 6 0 -0.114962 6.362700 10.059524 22 6 0 0.815661 5.789253 10.909356 23 6 0 2.015296 5.284177 10.388619 24 6 0 2.268884 5.361943 9.013046 25 6 0 1.328575 5.934734 8.171777 26 6 0 0.066447 9.647617 2.732751 27 6 0 1.182929 9.292746 1.975298 28 6 0 1.296090 9.724424 0.663020 29 6 0 0.330605 10.509425 0.053138 30 6 0 -0.787953 10.870565 0.796556 31 6 0 -0.899119 10.438706 2.107757 32 1 0 3.996918 11.854613 6.095043 33 1 0 0.828123 12.596844 3.501782 34 1 0 0.904270 7.985698 5.327969 35 1 0 -2.211760 8.974545 4.140756 36 1 0 -2.733761 7.069950 8.956123 37 1 0 -1.028748 6.770115 10.479501 38 1 0 0.624159 5.737197 11.975677 39 1 0 3.197504 4.971239 8.610918 40 1 0 1.519633 5.988908 7.105886 41 1 0 1.957309 8.680244 2.419961 42 1 0 0.453458 10.828177 -0.975778 43 1 0 -1.575994 11.482698 0.371985 44 1 0 -0.940593 11.085132 4.835922 45 1 0 -0.253908 10.108958 6.146646 46 1 0 -0.481190 6.499083 3.637201 47 1 0 -2.256704 6.513173 3.634982 48 1 0 -1.363579 7.424963 2.406716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912928 0.000000 3 F 8.709868 5.418601 0.000000 4 O 4.636079 4.240980 4.791529 0.000000 5 N 5.439560 3.884245 5.596049 2.841717 0.000000 6 N 5.924555 5.184327 6.195237 3.083058 1.348474 7 N 7.625225 5.329573 5.636912 4.488281 2.190218 8 N 2.553774 5.260544 7.404809 2.760840 4.371647 9 N 9.343271 12.684741 13.144317 9.009657 10.158523 10 C 7.206033 5.845342 6.167797 4.057535 2.080653 11 C 6.591856 4.021968 5.238816 3.800766 1.344806 12 C 4.083775 3.010866 5.824267 2.419703 1.444405 13 C 4.031178 2.882528 4.878516 1.402085 2.494652 14 C 2.845197 3.002624 5.874985 2.437153 3.842586 15 C 3.712808 3.807164 5.595764 2.955510 5.048973 16 C 1.735026 4.223820 7.158241 2.931725 4.260093 17 C 1.713263 6.331291 9.521320 4.976102 5.916547 18 C 2.540820 6.345483 8.773196 4.072096 5.333712 19 C 8.183780 11.568607 12.244468 7.975491 9.159268 20 C 3.979958 7.629206 9.471582 4.749066 6.043757 21 C 4.695792 8.720654 10.828795 6.073178 7.042043 22 C 6.069744 9.945662 11.625083 6.959451 7.950736 23 C 6.759707 10.211037 11.205312 6.762041 7.992200 24 C 6.292601 9.302051 9.899991 5.603815 7.127714 25 C 4.977786 7.982713 8.962346 4.465657 6.104422 26 C 5.259944 2.372856 3.623704 2.356664 3.012498 27 C 6.418229 3.622068 2.346476 2.647006 3.655414 28 C 7.587719 4.076041 1.342561 4.032123 4.672504 29 C 7.833819 3.615122 2.350452 4.944661 5.146153 30 C 6.920222 2.342377 3.607360 4.795117 4.709026 31 C 5.599954 1.353004 4.065836 3.683862 3.679125 32 H 7.991412 6.920513 6.814088 4.782368 3.122712 33 H 6.776770 3.415838 5.039045 4.288964 2.135160 34 H 4.102359 4.776305 5.736541 0.976926 3.230704 35 H 2.842520 2.285088 6.224201 3.355008 4.112763 36 H 2.448126 7.241670 10.601084 6.039920 6.840371 37 H 4.419723 8.732367 11.359568 6.576921 7.296660 38 H 6.766787 10.808825 12.674483 7.981820 8.801909 39 H 7.118230 9.741411 9.737757 5.790532 7.452361 40 H 4.921526 7.361526 7.951038 3.613982 5.602373 41 H 6.555882 4.510990 2.589131 2.247988 3.769484 42 H 8.867550 4.503005 2.594721 5.988897 6.115134 43 H 7.361186 2.554500 4.507394 5.764535 5.439631 44 H 4.149075 2.310342 6.145705 3.358951 2.072494 45 H 3.492308 3.839106 6.765760 2.721369 2.042552 46 H 4.205358 4.649263 5.472464 2.619497 5.173606 47 H 3.463008 4.387714 6.570611 3.938618 5.954227 48 H 4.608702 3.469707 4.877687 3.355582 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435421 6.424445 0.000000 9 N 9.169908 11.254763 7.627723 0.000000 10 C 1.320771 1.357194 5.728131 9.941423 0.000000 11 C 2.201628 1.321098 5.659405 11.329543 2.085211 12 C 2.430544 3.599548 3.369413 10.036867 3.469098 13 C 3.295057 4.407217 2.966581 10.004466 4.286252 14 C 4.605020 5.890374 2.475967 10.045140 5.722359 15 C 5.733257 6.923179 3.169525 10.357388 6.774936 16 C 4.705425 6.423589 1.304156 8.888372 5.976461 17 C 6.020308 8.031538 2.305360 7.756229 7.336292 18 C 5.232856 7.358887 1.377502 6.858757 6.537915 19 C 8.236498 10.379686 6.482614 1.162374 9.093144 20 C 5.620675 7.858038 2.461102 5.390010 6.842400 21 C 6.536645 8.789708 3.730620 4.829838 7.715050 22 C 7.260330 9.510944 4.874973 3.508210 8.330521 23 C 7.181938 9.390533 5.085882 2.591266 8.157942 24 C 6.356091 8.521498 4.248218 3.509320 7.333205 25 C 5.522966 7.716350 2.867584 4.831459 6.634265 26 C 4.024326 4.365342 4.423060 11.339360 4.652776 27 C 4.398127 4.471311 5.180069 11.507023 4.775419 28 C 5.483681 5.047910 6.529362 12.820798 5.623565 29 C 6.175308 5.506947 7.203674 13.910654 6.298085 30 C 5.915800 5.416906 6.684511 13.782107 6.205075 31 C 4.909020 4.866046 5.359340 12.562571 5.432123 32 H 2.100040 2.150097 6.347527 9.642894 1.081839 33 H 3.230381 2.148552 6.153776 12.274221 3.145358 34 H 3.243530 5.022815 1.912346 8.158570 4.380776 35 H 5.082666 6.126290 3.320686 10.941689 6.139029 36 H 6.889661 8.921422 3.349238 7.712532 8.190046 37 H 6.907743 9.116353 4.071837 5.633657 8.111324 38 H 8.093237 10.325327 5.833739 3.490134 9.132303 39 H 6.613898 8.664645 4.888208 3.492574 7.469509 40 H 5.108658 7.194835 2.520210 5.646019 6.196196 41 H 4.187908 4.537364 4.923205 10.699223 4.577734 42 H 7.122972 6.232829 8.277090 14.912424 7.123476 43 H 6.712382 6.088950 7.445584 14.694799 6.974722 44 H 3.258296 3.957391 4.081722 10.967574 4.116046 45 H 2.516962 4.185364 2.759445 9.211085 3.746545 46 H 5.632283 6.952997 2.986157 9.629688 6.657962 47 H 6.632418 7.913441 3.468466 10.538535 7.736420 48 H 6.078323 6.931831 4.176269 11.318962 6.977328 11 12 13 14 15 11 C 0.000000 12 C 2.521662 0.000000 13 C 3.377426 1.552374 0.000000 14 C 4.787588 2.542107 1.563979 0.000000 15 C 5.881553 3.914451 2.559636 1.532904 0.000000 16 C 5.444020 2.965473 2.519205 1.503191 2.479267 17 C 7.205883 4.782460 4.812217 3.912267 4.669673 18 C 6.666072 4.379502 4.264937 3.667703 4.343346 19 C 10.368095 8.960214 8.921207 8.914412 9.256597 20 C 7.381054 5.359402 5.277365 4.930068 5.474218 21 C 8.374648 6.405091 6.524046 6.142533 6.763550 22 C 9.253333 7.483856 7.589897 7.340123 7.878891 23 C 9.250290 7.671526 7.622010 7.537861 7.927716 24 C 8.360510 6.825123 6.589730 6.593705 6.867669 25 C 7.383400 5.626526 5.334323 5.232064 5.558037 26 C 3.298746 2.514295 1.523579 2.534678 2.995193 27 C 3.717856 3.581807 2.532470 3.619829 3.661801 28 C 4.380815 4.722011 3.806848 4.767012 4.654977 29 C 4.687464 5.081110 4.350620 5.121845 5.094403 30 C 4.356197 4.392508 3.848309 4.420318 4.635648 31 C 3.665486 3.108378 2.562041 3.123543 3.614606 32 H 3.130073 4.455725 5.211886 6.626264 7.625581 33 H 1.081173 2.856936 3.581263 4.861191 5.902131 34 H 4.384287 2.658506 1.921943 2.474199 3.066805 35 H 4.903024 2.737015 2.167608 1.093569 2.154115 36 H 8.124937 5.740417 5.871517 4.948574 5.669243 37 H 8.621190 6.561016 6.817555 6.309304 7.040871 38 H 10.093460 8.346955 8.552820 8.271595 8.857431 39 H 8.606814 7.280521 6.930164 7.069572 7.210361 40 H 6.829322 5.135991 4.615307 4.607078 4.786767 41 H 4.007716 3.822449 2.724032 3.860069 3.813632 42 H 5.519728 6.129050 5.434470 6.172781 6.058719 43 H 5.004239 5.073370 4.697588 5.095403 5.348922 44 H 2.722168 1.091282 2.188249 2.812222 4.222803 45 H 3.300487 1.091434 2.176452 2.731491 4.174652 46 H 6.063003 4.218950 2.781835 2.168024 1.092460 47 H 6.834307 4.707813 3.511246 2.170527 1.092956 48 H 5.862213 4.237122 2.826758 2.173412 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430944 0.000000 18 C 2.227534 1.371078 0.000000 19 C 7.735361 6.607521 5.696388 0.000000 20 C 3.594601 2.534440 1.468843 4.227638 0.000000 21 C 4.719584 3.026091 2.501442 3.716060 1.402287 22 C 5.975415 4.403468 3.772333 2.451148 2.423316 23 C 6.322813 5.203570 4.267505 1.428893 2.798746 24 C 5.540804 4.942051 3.762358 2.451475 2.423655 25 C 4.157666 3.762234 2.485144 3.717014 1.401677 26 C 3.860753 6.240818 5.750394 10.284677 6.757658 27 C 4.868824 7.231231 6.547108 10.517618 7.363205 28 C 6.123183 8.523828 7.899750 11.852366 8.742877 29 C 6.573643 8.983755 8.546844 12.902573 9.540995 30 C 5.868771 8.213550 7.959214 12.722899 9.089278 31 C 4.527307 6.851778 6.606897 11.482535 7.761127 32 H 6.761354 7.935367 7.048706 8.888389 7.142496 33 H 5.722122 7.618906 7.213392 11.282926 8.076418 34 H 2.428643 4.176565 3.161324 7.096217 3.773173 35 H 2.118775 4.261270 4.330162 9.797412 5.699547 36 H 3.489806 1.080600 2.214985 6.603728 2.939021 37 H 4.826107 2.738015 2.728272 4.581735 2.162461 38 H 6.863309 5.066786 4.646558 2.673445 3.406809 39 H 6.183021 5.881496 4.632037 2.674439 3.407196 40 H 3.778872 4.033085 2.685433 4.591615 2.151519 41 H 4.885900 7.127894 6.267904 9.752811 6.897238 42 H 7.638088 10.050691 9.623496 13.920277 10.611501 43 H 6.514266 8.774740 8.661643 13.617453 9.866447 44 H 3.378934 5.135174 5.003114 9.874750 6.123289 45 H 2.552565 3.919430 3.531026 8.120685 4.475312 46 H 2.763957 4.792952 4.183545 8.566002 5.079007 47 H 2.689608 4.480722 4.392935 9.428931 5.578518 48 H 3.434304 5.703911 5.399634 10.234327 6.521826 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410294 1.401925 0.000000 24 C 2.789150 2.427024 1.400913 0.000000 25 C 2.414651 2.789011 2.410229 1.385643 0.000000 26 C 8.031512 9.072219 9.024962 7.915797 6.705331 27 C 8.696229 9.603476 9.356572 8.133905 7.049384 28 C 10.079015 10.986527 10.715425 9.471035 8.410959 29 C 10.840738 11.847901 11.703143 10.513489 9.372088 30 C 10.323581 11.430661 11.448738 10.353737 9.123376 31 C 8.969912 10.100793 10.180160 9.137439 7.875323 32 H 7.923748 8.371774 8.095199 7.324999 6.817466 33 H 9.097140 10.060597 10.114990 9.208346 8.151259 34 H 5.104955 5.998675 5.843182 4.725046 3.531817 35 H 6.800743 8.070025 8.397774 7.540973 6.166323 36 H 2.928447 4.248964 5.272056 5.286491 4.290277 37 H 1.085068 2.132770 3.388580 3.873993 3.403002 38 H 2.146904 1.084631 2.158528 3.409270 3.873613 39 H 3.873894 3.409566 2.157723 1.084754 2.148038 40 H 3.396410 3.873219 3.393916 2.142831 1.084233 41 H 8.247923 9.040521 8.662341 7.387623 6.404414 42 H 11.918116 12.914270 12.740675 11.530486 10.411022 43 H 11.054293 12.213579 12.314706 11.265641 10.002658 44 H 7.090067 8.247264 8.556916 7.778432 6.542450 45 H 5.418890 6.518223 6.813379 6.092199 4.901994 46 H 6.434202 7.420911 7.300006 6.144567 4.914887 47 H 6.773805 7.929691 8.085298 7.122490 5.811310 48 H 7.826424 8.928579 8.928076 7.816293 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408674 1.386082 0.000000 29 C 2.827157 2.429292 1.385765 0.000000 30 C 2.444269 2.786273 2.382165 1.390778 0.000000 31 C 1.395979 2.380271 2.723308 2.395554 1.384957 32 H 5.623562 5.608387 6.429545 7.194165 7.206755 33 H 3.141576 3.656926 4.065509 4.061771 3.593048 34 H 3.193599 3.609215 4.993840 5.875553 5.632031 35 H 2.761473 4.039105 4.996196 5.052533 4.099486 36 H 7.294922 8.307418 9.594868 10.024144 9.209200 37 H 8.336162 9.142027 10.511713 11.159719 10.518132 38 H 10.051572 10.628346 12.013563 12.845516 12.382176 39 H 8.137867 8.171009 9.453953 10.588966 10.571195 40 H 5.884064 6.111600 7.450810 8.461094 8.304407 41 H 2.146859 1.082843 2.148107 3.404984 3.869032 42 H 3.911098 3.405661 2.148013 1.084142 2.164270 43 H 3.411503 3.870162 3.380103 2.164265 1.084424 44 H 2.739327 3.988129 4.926195 4.982209 4.047940 45 H 3.459789 4.486742 5.711437 6.134563 5.430351 46 H 3.321326 3.651817 4.733636 5.439427 5.222377 47 H 4.004471 4.723521 5.636225 5.957667 5.403772 48 H 2.662980 3.187387 3.924517 4.233614 3.846574 31 32 33 34 35 31 C 0.000000 32 H 6.471046 0.000000 33 H 3.095842 4.161391 0.000000 34 H 4.431617 5.012123 4.960184 0.000000 35 H 2.828406 7.117705 4.771817 3.478065 0.000000 36 H 7.849493 8.739612 8.543033 5.218943 5.204587 37 H 9.141196 8.386472 9.278325 5.634934 6.814596 38 H 11.036322 9.131273 10.904278 7.023265 8.939175 39 H 9.432212 7.372213 9.479826 5.012349 8.078920 40 H 7.115642 6.447111 7.558610 2.743507 5.623994 41 H 3.368804 5.267149 4.217245 3.169825 4.519832 42 H 3.389593 7.975350 4.828778 6.929657 6.059559 43 H 2.135646 7.996816 4.100820 6.553052 4.571506 44 H 2.804011 5.153301 2.682082 3.640347 2.560020 45 H 4.103372 4.595595 3.788889 2.553398 3.023851 46 H 4.246704 7.401091 6.238216 2.643525 3.062083 47 H 4.425524 8.584327 6.822387 3.876377 2.513201 48 H 3.063942 7.871498 5.722856 3.740493 2.475380 36 37 38 39 40 36 H 0.000000 37 H 2.306003 0.000000 38 H 4.708456 2.457145 0.000000 39 H 6.301084 4.958706 4.304695 0.000000 40 H 4.762708 4.299513 4.957832 2.473060 0.000000 41 H 8.204912 8.804619 10.087147 7.322756 5.421507 42 H 11.087168 12.242885 13.917163 11.564526 9.479903 43 H 9.721121 11.165563 13.133816 11.535397 9.225511 44 H 6.026043 7.104726 9.056763 8.291811 6.097291 45 H 4.824769 5.524661 7.338999 6.661909 4.586982 46 H 5.804386 6.869523 8.445854 6.372202 4.036749 47 H 5.371418 6.958545 8.858257 7.542274 5.155846 48 H 6.700609 8.106220 9.917897 8.081854 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290248 0.000000 43 H 4.952997 2.522605 0.000000 44 H 4.474170 5.982079 4.526425 0.000000 45 H 4.562771 7.193509 6.081265 1.772696 0.000000 46 H 3.490761 6.394858 6.057776 4.762335 4.402292 47 H 4.891868 6.871924 5.983869 4.906854 4.821755 48 H 3.550239 5.130766 4.544278 4.413252 4.735216 46 47 48 46 H 0.000000 47 H 1.775571 0.000000 48 H 1.774812 1.771347 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724315 0.0656290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9892259356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000114 -0.000076 0.000098 Rot= 1.000000 0.000003 -0.000003 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3225 430. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 5 cycles NFock= 5 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 0.000002108 0.000001550 -0.000001377 2 9 -0.000000708 0.000001556 0.000001944 3 9 -0.000001518 0.000000989 0.000001442 4 8 -0.000003991 -0.000001277 0.000006800 5 7 0.000007368 -0.000008685 -0.000003333 6 7 -0.000004951 0.000002956 0.000003321 7 7 0.000001130 -0.000003908 -0.000001689 8 7 0.000003502 -0.000002906 0.000003439 9 7 0.000000064 -0.000002955 0.000000256 10 6 0.000000739 0.000000790 -0.000001083 11 6 -0.000001366 0.000009857 0.000004438 12 6 -0.000001807 0.000003052 0.000001874 13 6 0.000000277 -0.000007571 0.000002303 14 6 0.000001895 0.000004847 0.000001162 15 6 -0.000000885 0.000000342 -0.000001221 16 6 -0.000003691 -0.000000706 -0.000001254 17 6 -0.000000348 -0.000003763 0.000003188 18 6 -0.000000654 0.000003883 -0.000005635 19 6 -0.000001407 0.000000855 -0.000002738 20 6 -0.000000416 -0.000000653 -0.000000299 21 6 0.000000516 -0.000001484 0.000002801 22 6 -0.000003480 0.000000234 0.000000217 23 6 0.000001754 -0.000002619 -0.000001606 24 6 0.000000508 -0.000001545 -0.000000255 25 6 -0.000000088 -0.000000761 -0.000001186 26 6 -0.000000724 0.000001791 -0.000000319 27 6 -0.000000894 0.000000877 0.000000407 28 6 0.000003599 -0.000000024 -0.000002709 29 6 -0.000001242 0.000001284 0.000001341 30 6 -0.000000040 0.000001162 0.000000472 31 6 0.000003088 -0.000001362 0.000000204 32 1 0.000000213 -0.000001305 0.000000548 33 1 0.000000856 -0.000000407 0.000000490 34 1 0.000001052 0.000004310 -0.000009429 35 1 0.000000194 0.000000582 -0.000000477 36 1 -0.000001064 0.000000325 -0.000000600 37 1 -0.000000003 -0.000000748 -0.000000413 38 1 -0.000000399 -0.000001172 -0.000000427 39 1 -0.000000322 -0.000001005 -0.000001274 40 1 -0.000000083 -0.000000378 -0.000000328 41 1 0.000000124 0.000000215 0.000000083 42 1 0.000000290 0.000001250 0.000000142 43 1 0.000000470 0.000001114 0.000000743 44 1 0.000000506 0.000000561 0.000000976 45 1 0.000000093 -0.000000768 -0.000000568 46 1 -0.000000086 0.000000051 0.000000019 47 1 0.000000097 0.000001107 0.000000095 48 1 -0.000000280 0.000000462 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009857 RMS 0.000002459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010312 RMS 0.000001158 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= -3.65D-09 DEPred=-3.89D-09 R= 9.40D-01 Trust test= 9.40D-01 RLast= 9.03D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00263 0.00329 0.00392 0.00750 Eigenvalues --- 0.00947 0.00972 0.01315 0.01453 0.01630 Eigenvalues --- 0.01803 0.01890 0.02052 0.02070 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02184 0.02190 Eigenvalues --- 0.02196 0.02211 0.02215 0.02218 0.02236 Eigenvalues --- 0.02244 0.02263 0.02267 0.02279 0.02435 Eigenvalues --- 0.02448 0.02491 0.03119 0.03470 0.04510 Eigenvalues --- 0.04672 0.04900 0.05165 0.05477 0.05562 Eigenvalues --- 0.05626 0.05921 0.06078 0.06608 0.07024 Eigenvalues --- 0.07326 0.08497 0.08513 0.09632 0.12668 Eigenvalues --- 0.15048 0.15426 0.15724 0.15942 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16023 0.16046 0.16157 0.16758 0.18508 Eigenvalues --- 0.19015 0.19699 0.20647 0.22026 0.22209 Eigenvalues --- 0.22818 0.22971 0.23157 0.23427 0.23881 Eigenvalues --- 0.24149 0.24611 0.24870 0.24979 0.25014 Eigenvalues --- 0.25042 0.25120 0.25793 0.25900 0.27014 Eigenvalues --- 0.27427 0.28140 0.29400 0.29724 0.30762 Eigenvalues --- 0.31577 0.33517 0.34270 0.34474 0.34534 Eigenvalues --- 0.34590 0.34641 0.34697 0.34804 0.35328 Eigenvalues --- 0.35419 0.35454 0.35479 0.35485 0.35499 Eigenvalues --- 0.35658 0.35847 0.35965 0.36203 0.36450 Eigenvalues --- 0.40081 0.40271 0.41066 0.41756 0.42437 Eigenvalues --- 0.43023 0.43726 0.45514 0.46192 0.46785 Eigenvalues --- 0.46816 0.46911 0.47130 0.47665 0.47802 Eigenvalues --- 0.48020 0.48175 0.50053 0.51524 0.52392 Eigenvalues --- 0.53383 0.54425 0.55685 0.57089 0.59634 Eigenvalues --- 0.63774 0.67629 1.26661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.28023481D-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: 1.18189 -0.18189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27872 -0.00000 -0.00001 -0.00001 -0.00001 3.27871 R2 3.23760 0.00000 -0.00000 0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 -0.00000 -0.00000 -0.00001 2.53706 R5 2.64956 -0.00000 -0.00000 -0.00001 -0.00001 2.64954 R6 1.84612 -0.00001 0.00000 -0.00001 -0.00001 1.84611 R7 2.54825 -0.00000 -0.00000 -0.00001 -0.00001 2.54824 R8 2.54131 0.00000 0.00000 0.00001 0.00001 2.54132 R9 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 -0.00000 -0.00000 -0.00000 2.49651 R13 2.46450 0.00000 0.00000 0.00001 0.00001 2.46451 R14 2.60310 -0.00000 -0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 -0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 -0.00000 -0.00000 -0.00000 2.04312 R18 2.93356 0.00000 0.00000 0.00001 0.00001 2.93357 R19 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.95549 -0.00000 -0.00000 -0.00001 -0.00001 2.95548 R22 2.87915 -0.00000 0.00001 0.00000 0.00001 2.87916 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 -0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 -0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77571 0.00000 -0.00000 0.00000 0.00000 2.77571 R32 2.70022 -0.00000 -0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00001 2.64994 R34 2.64879 0.00000 -0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 -0.00000 -0.00000 -0.00001 2.61651 R36 2.05048 -0.00000 -0.00000 -0.00000 -0.00000 2.05048 R37 2.64925 0.00000 0.00000 0.00000 0.00001 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 -0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 0.00000 -0.00000 -0.00000 -0.00000 2.63629 R44 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56472 0.00000 0.00000 0.00000 0.00001 1.56473 A2 1.85710 -0.00000 -0.00000 -0.00000 -0.00000 1.85709 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 -0.00000 0.00000 0.00000 2.11081 A5 2.25783 0.00000 -0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 -0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96007 -0.00000 -0.00000 -0.00001 -0.00001 1.96006 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.12148 -0.00000 -0.00000 -0.00000 -0.00001 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 -0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20907 0.00000 0.00000 0.00000 0.00000 2.20907 A15 1.96614 0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.89962 -0.00000 0.00001 -0.00000 0.00000 1.89962 A17 1.85845 0.00000 -0.00000 0.00000 0.00000 1.85845 A18 1.92894 0.00000 0.00000 0.00000 0.00001 1.92895 A19 1.91261 -0.00000 -0.00000 -0.00001 -0.00001 1.91260 A20 1.89566 0.00000 -0.00000 0.00000 -0.00000 1.89566 A21 1.91752 0.00000 -0.00000 0.00001 0.00000 1.91752 A22 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87182 A24 1.90798 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92597 0.00000 -0.00000 -0.00001 -0.00001 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92726 0.00000 0.00001 0.00001 0.00001 1.92727 A29 1.88482 -0.00000 -0.00000 -0.00001 -0.00001 1.88481 A30 1.91091 -0.00000 -0.00000 -0.00001 -0.00001 1.91090 A31 1.90336 0.00000 0.00000 -0.00000 0.00000 1.90336 A32 1.89065 0.00000 0.00000 0.00001 0.00001 1.89065 A33 1.92353 -0.00000 -0.00000 -0.00000 -0.00001 1.92352 A34 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A35 1.93068 0.00000 0.00000 0.00001 0.00001 1.93069 A36 1.89673 0.00000 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Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.292460D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964171 7.975529 6.693359 2 9 0 -1.999310 10.813139 2.800559 3 9 0 2.382600 9.366916 -0.039962 4 8 0 1.081454 8.427429 4.474815 5 7 0 1.112737 11.201088 5.092236 6 7 0 2.117553 10.929006 5.949375 7 7 0 2.699296 12.613170 4.557535 8 7 0 -0.488873 7.381094 6.490146 9 7 0 3.764227 4.213707 11.972934 10 6 0 3.042243 11.800516 5.589016 11 6 0 1.476834 12.202114 4.271325 12 6 0 -0.110676 10.433580 5.114468 13 6 0 -0.055627 9.193674 4.182005 14 6 0 -1.352229 8.341267 4.377540 15 6 0 -1.363564 7.116955 3.455188 16 6 0 -1.474821 7.893216 5.807158 17 6 0 -2.183736 7.277522 8.049447 18 6 0 -0.864206 7.032601 7.768889 19 6 0 2.980029 4.694138 11.262067 20 6 0 0.123373 6.438868 8.679752 21 6 0 -0.115012 6.362579 10.059524 22 6 0 0.815601 5.789112 10.909349 23 6 0 2.015282 5.284125 10.388621 24 6 0 2.268920 5.362003 9.013064 25 6 0 1.328618 5.934816 8.171800 26 6 0 0.066456 9.647610 2.732748 27 6 0 1.182918 9.292705 1.975281 28 6 0 1.296065 9.724352 0.662990 29 6 0 0.330579 10.509357 0.053114 30 6 0 -0.787962 10.870527 0.796544 31 6 0 -0.899111 10.438695 2.107753 32 1 0 3.996906 11.854733 6.095032 33 1 0 0.828141 12.596844 3.501701 34 1 0 0.904284 7.985726 5.327973 35 1 0 -2.211726 8.974592 4.140776 36 1 0 -2.733768 7.069963 8.956134 37 1 0 -1.028834 6.769917 10.479496 38 1 0 0.624058 5.736966 11.975659 39 1 0 3.197572 4.971369 8.610941 40 1 0 1.519720 5.989072 7.105921 41 1 0 1.957295 8.680203 2.419951 42 1 0 0.453419 10.828089 -0.975811 43 1 0 -1.576000 11.482664 0.371975 44 1 0 -0.940576 11.085169 4.835913 45 1 0 -0.253874 10.109010 6.146638 46 1 0 -0.481179 6.499114 3.637232 47 1 0 -2.256692 6.513197 3.635048 48 1 0 -1.363596 7.424970 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912929 0.000000 3 F 8.709852 5.418603 0.000000 4 O 4.636079 4.240973 4.791537 0.000000 5 N 5.439577 3.884215 5.596087 2.841719 0.000000 6 N 5.924564 5.184306 6.195363 3.083134 1.348470 7 N 7.625242 5.329538 5.636971 4.488283 2.190217 8 N 2.553772 5.260552 7.404805 2.760852 4.371689 9 N 9.343263 12.684768 13.144357 9.009690 10.158637 10 C 7.206046 5.845311 6.167895 4.057567 2.080649 11 C 6.591874 4.021938 5.238889 3.800787 1.344810 12 C 4.083791 3.010843 5.824289 2.419704 1.444403 13 C 4.031179 2.882527 4.878521 1.402078 2.494655 14 C 2.845196 3.002621 5.874965 2.437149 3.842580 15 C 3.712794 3.807162 5.595725 2.955519 5.048973 16 C 1.735018 4.223822 7.158233 2.931734 4.260116 17 C 1.713262 6.331305 9.521319 4.976117 5.916604 18 C 2.540813 6.345489 8.773193 4.072108 5.333766 19 C 8.183773 11.568626 12.244493 7.975515 9.159366 20 C 3.979951 7.629216 9.471588 4.749083 6.043828 21 C 4.695783 8.720701 10.828837 6.073229 7.042193 22 C 6.069733 9.945705 11.625127 6.959499 7.950885 23 C 6.759702 10.211054 11.205331 6.762063 7.992292 24 C 6.292598 9.302037 9.899976 5.603804 7.127732 25 C 4.977784 7.982692 8.962322 4.465636 6.104420 26 C 5.259942 2.372856 3.623704 2.356663 3.012504 27 C 6.418220 3.622068 2.346476 2.647010 3.655442 28 C 7.587710 4.076047 1.342557 4.032130 4.672534 29 C 7.833806 3.615124 2.350452 4.944661 5.146164 30 C 6.920211 2.342378 3.607360 4.795114 4.709022 31 C 5.599950 1.353007 4.065835 3.683858 3.679118 32 H 7.991421 6.920483 6.814203 4.782403 3.122705 33 H 6.776788 3.415800 5.039063 4.288955 2.135165 34 H 4.102356 4.776290 5.736534 0.976919 3.230724 35 H 2.842531 2.285072 6.224172 3.354997 4.112738 36 H 2.448119 7.241677 10.601082 6.039938 6.840431 37 H 4.419713 8.732441 11.359633 6.576994 7.296860 38 H 6.766775 10.808887 12.674547 7.981883 8.802099 39 H 7.118228 9.741375 9.737716 5.790496 7.452329 40 H 4.921534 7.361477 7.950977 3.613915 5.602292 41 H 6.555868 4.510987 2.589136 2.247990 3.769515 42 H 8.867535 4.503007 2.594721 5.988899 6.115146 43 H 7.361176 2.554502 4.507393 5.764531 5.439619 44 H 4.149084 2.310321 6.145734 3.358955 2.072494 45 H 3.492328 3.839087 6.765775 2.721361 2.042553 46 H 4.205349 4.649253 5.472410 2.619498 5.173603 47 H 3.462977 4.387724 6.570573 3.938618 5.954223 48 H 4.608688 3.469714 4.877655 3.355607 5.253869 6 7 8 9 10 6 N 0.000000 7 N 2.260985 0.000000 8 N 4.435490 6.424486 0.000000 9 N 9.170062 11.254919 7.627724 0.000000 10 C 1.320772 1.357193 5.728185 9.941596 0.000000 11 C 2.201630 1.321096 5.659453 11.329678 2.085208 12 C 2.430539 3.599545 3.369450 10.036945 3.469093 13 C 3.295100 4.407219 2.966592 10.004496 4.286269 14 C 4.605045 5.890365 2.475968 10.045142 5.722365 15 C 5.733312 6.923177 3.169514 10.357369 6.774961 16 C 4.705465 6.423611 1.304161 8.888375 5.976491 17 C 6.020359 8.031599 2.305365 7.756222 7.336351 18 C 5.232923 7.358946 1.377500 6.858757 6.537981 19 C 8.236634 10.379818 6.482611 1.162374 9.093293 20 C 5.620770 7.858121 2.461099 5.390010 6.842494 21 C 6.536813 8.789886 3.730630 4.829833 7.715235 22 C 7.260505 9.511131 4.874978 3.508206 8.330717 23 C 7.182064 9.390652 5.085880 2.591265 8.158076 24 C 6.356149 8.521525 4.248207 3.509324 7.333252 25 C 5.523000 7.716352 2.867569 4.831462 6.634283 26 C 4.024383 4.365345 4.423067 11.339394 4.652803 27 C 4.398232 4.471345 5.180071 11.507060 4.775488 28 C 5.483785 5.047951 6.529365 12.820837 5.623640 29 C 6.175376 5.506964 7.203673 13.910689 6.298128 30 C 5.915835 5.416902 6.684512 13.782140 6.205089 31 C 4.909045 4.866036 5.359345 12.562603 5.432128 32 H 2.100037 2.150097 6.347580 9.643088 1.081838 33 H 3.230382 2.148550 6.153810 12.274338 3.145356 34 H 3.243619 5.022837 1.912357 8.158610 4.380826 35 H 5.082659 6.126261 3.320693 10.941698 6.139009 36 H 6.889711 8.921490 3.349247 7.712536 8.190110 37 H 6.907949 9.116588 4.071856 5.633649 8.111558 38 H 8.093448 10.325568 5.833749 3.490127 9.132549 39 H 6.613910 8.664612 4.888191 3.492585 7.469498 40 H 5.108616 7.194745 2.520188 5.646020 6.196125 41 H 4.188035 4.537407 4.923201 10.699256 4.577821 42 H 7.123042 6.232848 8.277088 14.912461 7.123523 43 H 6.712396 6.088934 7.445586 14.694830 6.974720 44 H 3.258272 3.957392 4.081751 10.967645 4.116034 45 H 2.516936 4.185364 2.759484 9.211159 3.746534 46 H 5.632349 6.952990 2.986145 9.629667 6.657990 47 H 6.632458 7.913436 3.468431 10.538476 7.736436 48 H 6.078395 6.931840 4.176268 11.318954 6.977368 11 12 13 14 15 11 C 0.000000 12 C 2.521664 0.000000 13 C 3.377444 1.552380 0.000000 14 C 4.787590 2.542103 1.563972 0.000000 15 C 5.881563 3.914452 2.559633 1.532906 0.000000 16 C 5.444048 2.965495 2.519212 1.503192 2.479259 17 C 7.205941 4.782508 4.812234 3.912270 4.669655 18 C 6.666130 4.379545 4.264947 3.667700 4.343327 19 C 10.368210 8.960281 8.921229 8.914411 9.256576 20 C 7.381131 5.359455 5.277379 4.930066 5.474199 21 C 8.374807 6.405205 6.524098 6.142544 6.763521 22 C 9.253496 7.483964 7.589944 7.340130 7.878860 23 C 9.250395 7.671589 7.622029 7.537861 7.927696 24 C 8.360539 6.825132 6.589717 6.593695 6.867662 25 C 7.383407 5.626520 5.334300 5.232051 5.558033 26 C 3.298769 2.514302 1.523583 2.534667 2.995178 27 C 3.717912 3.581825 2.532475 3.619813 3.661772 28 C 4.380875 4.722031 3.806856 4.766997 4.654945 29 C 4.687498 5.081117 4.350622 5.121827 5.094371 30 C 4.356206 4.392505 3.848310 4.420304 4.635624 31 C 3.665489 3.108374 2.562042 3.123532 3.614588 32 H 3.130071 4.455717 5.211903 6.626271 7.625612 33 H 1.081173 2.856940 3.581260 4.861177 5.902111 34 H 4.384319 2.658518 1.921930 2.474183 3.066793 35 H 4.903001 2.736993 2.167593 1.093569 2.154118 36 H 8.124997 5.740464 5.871533 4.948574 5.669221 37 H 8.621399 6.561171 6.817633 6.309326 7.040836 38 H 10.093668 8.347093 8.552886 8.271608 8.857394 39 H 8.606792 7.280492 6.930126 7.069553 7.210359 40 H 6.829251 5.135925 4.615245 4.607057 4.786784 41 H 4.007779 3.822467 2.724030 3.860049 3.813602 42 H 5.519761 6.129056 5.434473 6.172763 6.058687 43 H 5.004232 5.073361 4.697588 5.095390 5.348902 44 H 2.722168 1.091281 2.188260 2.812216 4.222800 45 H 3.300490 1.091434 2.176448 2.731485 4.174651 46 H 6.063011 4.218948 2.781821 2.168020 1.092461 47 H 6.834314 4.707810 3.511240 2.170527 1.092955 48 H 5.862236 4.237133 2.826772 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227532 1.371079 0.000000 19 C 7.735362 6.607516 5.696389 0.000000 20 C 3.594600 2.534438 1.468844 4.227637 0.000000 21 C 4.719591 3.026078 2.501445 3.716058 1.402290 22 C 5.975419 4.403456 3.772334 2.451149 2.423317 23 C 6.322814 5.203568 4.267507 1.428891 2.798747 24 C 5.540801 4.942056 3.762359 2.451476 2.423656 25 C 4.157660 3.762241 2.485145 3.717013 1.401677 26 C 3.860755 6.240831 5.750401 10.284701 6.757671 27 C 4.868822 7.231238 6.547112 10.517643 7.363216 28 C 6.123180 8.523833 7.899752 11.852392 8.742887 29 C 6.573636 8.983756 8.546843 12.902596 9.541001 30 C 5.868766 8.213554 7.959214 12.722921 9.089285 31 C 4.527306 6.851788 6.606902 11.482557 7.761138 32 H 6.761382 7.935423 7.048770 8.888555 7.142593 33 H 5.722140 7.618962 7.213440 11.283025 8.076483 34 H 2.428645 4.176582 3.161340 7.096248 3.773197 35 H 2.118781 4.261284 4.330167 9.797418 5.699552 36 H 3.489805 1.080600 2.214996 6.603737 2.939034 37 H 4.826121 2.737992 2.728277 4.581731 2.162464 38 H 6.863316 5.066770 4.646559 2.673445 3.406810 39 H 6.183012 5.881504 4.632037 2.674444 3.407196 40 H 3.778866 4.033104 2.685439 4.591612 2.151521 41 H 4.885892 7.127894 6.267902 9.752831 6.897243 42 H 7.638079 10.050691 9.623494 13.920300 10.611507 43 H 6.514261 8.774745 8.661643 13.617474 9.866454 44 H 3.378949 5.135214 5.003147 9.874810 6.123332 45 H 2.552587 3.919487 3.531075 8.120750 4.475369 46 H 2.763951 4.792938 4.183528 8.565980 5.078988 47 H 2.689580 4.480673 4.392885 9.428873 5.578465 48 H 3.434301 5.703897 5.399622 10.234316 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789150 2.427026 1.400912 0.000000 25 C 2.414653 2.789012 2.410228 1.385643 0.000000 26 C 8.031563 9.072267 9.024983 7.915785 6.705310 27 C 8.696277 9.603522 9.356593 8.133892 7.049361 28 C 10.079062 10.986575 10.715446 9.471023 8.410937 29 C 10.840782 11.847945 11.703161 10.513474 9.372063 30 C 10.323626 11.430705 11.448756 10.353722 9.123352 31 C 8.969960 10.100839 10.180179 9.137425 7.875301 32 H 7.923939 8.371983 8.095346 7.325052 6.817488 33 H 9.097287 10.060746 10.115079 9.208360 8.151252 34 H 5.105011 5.998728 5.843212 4.725045 3.531804 35 H 6.800765 8.070042 8.397780 7.540967 6.166314 36 H 2.928437 4.248958 5.272069 5.286516 4.290305 37 H 1.085068 2.132766 3.388580 3.873993 3.403003 38 H 2.146902 1.084631 2.158532 3.409272 3.873615 39 H 3.873895 3.409571 2.157724 1.084754 2.148037 40 H 3.396413 3.873219 3.393914 2.142827 1.084233 41 H 8.247964 9.040562 8.662356 7.387605 6.404386 42 H 11.918158 12.914313 12.740693 11.530471 10.410998 43 H 11.054337 12.213621 12.314723 11.265626 10.002635 44 H 7.090170 8.247363 8.556972 7.778437 6.542440 45 H 5.419013 6.518336 6.813443 6.092205 4.901985 46 H 6.434170 7.420878 7.299984 6.144561 4.914886 47 H 6.773726 7.929611 8.085241 7.122462 5.811290 48 H 7.826406 8.928560 8.928065 7.816293 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827155 2.429290 1.385765 0.000000 30 C 2.444267 2.786272 2.382168 1.390779 0.000000 31 C 1.395978 2.380270 2.723311 2.395553 1.384956 32 H 5.623592 5.608464 6.429630 7.194218 7.206775 33 H 3.141566 3.656933 4.065519 4.061764 3.593026 34 H 3.193588 3.609206 4.993834 5.875542 5.632018 35 H 2.761451 4.039080 4.996172 5.052504 4.099459 36 H 7.294933 8.307425 9.594872 10.024142 9.209199 37 H 8.336239 9.142098 10.511785 11.159787 10.518202 38 H 10.051639 10.628412 12.013630 12.845580 12.382240 39 H 8.137829 8.170969 9.453914 10.588926 10.571156 40 H 5.884006 6.111538 7.450752 8.461036 8.304351 41 H 2.146856 1.082843 2.148111 3.404985 3.869031 42 H 3.911097 3.405660 2.148012 1.084143 2.164271 43 H 3.411501 3.870161 3.380105 2.164265 1.084424 44 H 2.739342 3.988153 4.926223 4.982225 4.047946 45 H 3.459790 4.486752 5.711451 6.134566 5.430347 46 H 3.321299 3.651773 4.733590 5.439385 5.222344 47 H 4.004461 4.723494 5.636198 5.957643 5.403758 48 H 2.662979 3.187370 3.924492 4.233587 3.846553 31 32 33 34 35 31 C 0.000000 32 H 6.471054 0.000000 33 H 3.095820 4.161390 0.000000 34 H 4.431603 5.012176 4.960189 0.000000 35 H 2.828380 7.117685 4.771783 3.478047 0.000000 36 H 7.849499 8.739673 8.543093 5.218965 5.204595 37 H 9.141271 8.386712 9.278526 5.635009 6.814631 38 H 11.036388 9.131536 10.904473 7.023331 8.939199 39 H 9.432174 7.372206 9.479788 5.012324 8.078903 40 H 7.115586 6.447040 7.558527 2.743445 5.623976 41 H 3.368800 5.267246 4.217256 3.169814 4.519805 42 H 3.389592 7.975407 4.828771 6.929646 6.059530 43 H 2.135645 7.996818 4.100790 6.553038 4.571481 44 H 2.804016 5.153285 2.682097 3.640354 2.559994 45 H 4.103366 4.595578 3.788900 2.553405 3.023835 46 H 4.246678 7.401127 6.238189 2.643507 3.062082 47 H 4.425516 8.584347 6.822370 3.876352 2.513215 48 H 3.063932 7.871546 5.722842 3.740493 2.475381 36 37 38 39 40 36 H 0.000000 37 H 2.305961 0.000000 38 H 4.708440 2.457141 0.000000 39 H 6.301114 4.958707 4.304700 0.000000 40 H 4.762748 4.299517 4.957833 2.473052 0.000000 41 H 8.204915 8.804682 10.087206 7.322711 5.421437 42 H 11.087163 12.242952 13.917227 11.564486 9.479846 43 H 9.721119 11.165633 13.133880 11.535359 9.225458 44 H 6.026079 7.104872 9.056894 8.291782 6.097229 45 H 4.824826 5.524831 7.339143 6.661878 4.586911 46 H 5.804373 6.869486 8.445814 6.372204 4.036774 47 H 5.371364 6.958449 8.858163 7.542263 5.155866 48 H 6.700588 8.106198 9.917873 8.081858 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290251 0.000000 43 H 4.952996 2.522605 0.000000 44 H 4.474192 5.982094 4.526424 0.000000 45 H 4.562779 7.193512 6.081257 1.772695 0.000000 46 H 3.490713 6.394815 6.057748 4.762330 4.402288 47 H 4.891836 6.871900 5.983861 4.906849 4.821747 48 H 3.550225 5.130736 4.544260 4.413259 4.735224 46 47 48 46 H 0.000000 47 H 1.775570 0.000000 48 H 1.774814 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304973 0.0724308 0.0656288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9853322785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000123 -0.000007 0.000019 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 5 cycles NFock= 5 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 -0.000001268 0.000001259 -0.000001492 2 9 0.000000248 0.000000983 0.000000528 3 9 0.000000514 0.000000437 0.000000036 4 8 -0.000000625 -0.000000345 0.000003674 5 7 -0.000000556 0.000003731 0.000002337 6 7 0.000002047 -0.000003973 -0.000004926 7 7 0.000000596 0.000001120 0.000002444 8 7 -0.000000768 -0.000000080 0.000000941 9 7 0.000000417 -0.000002117 -0.000000014 10 6 0.000000836 0.000001868 0.000003650 11 6 0.000001340 -0.000003734 -0.000002705 12 6 -0.000002419 0.000000674 0.000002044 13 6 -0.000000921 -0.000000698 -0.000000494 14 6 -0.000001421 0.000002646 0.000000341 15 6 0.000000571 0.000000285 -0.000000814 16 6 0.000002596 -0.000000062 -0.000000542 17 6 0.000000179 -0.000001433 0.000000935 18 6 0.000000051 0.000000662 -0.000002420 19 6 -0.000001677 -0.000000834 -0.000002065 20 6 -0.000000518 -0.000000995 0.000000696 21 6 -0.000000120 -0.000000647 0.000000252 22 6 -0.000000202 -0.000001319 0.000000174 23 6 -0.000000185 -0.000001095 -0.000001008 24 6 0.000000762 -0.000001545 -0.000000004 25 6 -0.000000190 -0.000000977 -0.000000804 26 6 -0.000000559 0.000000823 0.000000983 27 6 -0.000000323 0.000001050 0.000000031 28 6 0.000000420 0.000000661 0.000001065 29 6 -0.000000947 0.000001053 0.000000405 30 6 0.000000367 0.000001231 -0.000000480 31 6 0.000001545 0.000000185 0.000001783 32 1 0.000000659 -0.000000563 0.000000605 33 1 0.000000406 -0.000000125 0.000000774 34 1 0.000000962 0.000001157 -0.000003728 35 1 -0.000000337 -0.000000344 0.000000252 36 1 0.000000067 0.000000008 -0.000000310 37 1 -0.000000047 -0.000000669 -0.000000503 38 1 -0.000000228 -0.000001160 -0.000000672 39 1 -0.000000613 -0.000000900 -0.000000816 40 1 -0.000000535 -0.000000145 -0.000000464 41 1 0.000000376 0.000000083 -0.000000413 42 1 0.000000095 0.000001257 0.000000335 43 1 0.000000422 0.000001175 0.000000680 44 1 0.000000207 0.000000024 0.000000283 45 1 0.000000258 -0.000000341 -0.000000075 46 1 -0.000000687 0.000000084 -0.000000415 47 1 -0.000000459 0.000000878 -0.000000113 48 1 -0.000000336 0.000000768 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003892 RMS 0.000000635 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -7.20D-10 DEPred=-1.29D-09 R= 5.57D-01 Trust test= 5.57D-01 RLast= 3.53D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00166 0.00267 0.00332 0.00404 0.00742 Eigenvalues --- 0.00943 0.00971 0.01306 0.01393 0.01633 Eigenvalues --- 0.01803 0.01886 0.02050 0.02071 0.02078 Eigenvalues --- 0.02139 0.02147 0.02182 0.02183 0.02189 Eigenvalues --- 0.02194 0.02211 0.02218 0.02219 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02290 0.02434 Eigenvalues --- 0.02439 0.02497 0.03132 0.04480 0.04639 Eigenvalues --- 0.04830 0.04992 0.05312 0.05501 0.05597 Eigenvalues --- 0.05611 0.05945 0.06448 0.06632 0.07036 Eigenvalues --- 0.07325 0.08420 0.08519 0.09607 0.12660 Eigenvalues --- 0.15182 0.15417 0.15774 0.15943 0.15988 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16015 0.16035 0.16174 0.16767 0.18465 Eigenvalues --- 0.18974 0.19780 0.20836 0.22038 0.22177 Eigenvalues --- 0.22876 0.22961 0.23272 0.23386 0.23893 Eigenvalues --- 0.24148 0.24543 0.24705 0.24981 0.24993 Eigenvalues --- 0.25038 0.25209 0.25751 0.25822 0.26817 Eigenvalues --- 0.27563 0.28128 0.29390 0.29688 0.30763 Eigenvalues --- 0.31882 0.33686 0.34264 0.34468 0.34538 Eigenvalues --- 0.34586 0.34613 0.34712 0.34803 0.35330 Eigenvalues --- 0.35419 0.35454 0.35485 0.35493 0.35500 Eigenvalues --- 0.35662 0.35846 0.35962 0.36307 0.36560 Eigenvalues --- 0.40041 0.40425 0.40996 0.41771 0.42409 Eigenvalues --- 0.42965 0.43587 0.45498 0.45770 0.46725 Eigenvalues --- 0.46871 0.46921 0.47176 0.47667 0.47847 Eigenvalues --- 0.48038 0.48260 0.49803 0.51574 0.52391 Eigenvalues --- 0.52708 0.54244 0.54808 0.56725 0.59475 Eigenvalues --- 0.62968 0.68079 1.26567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.13483190D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57939 0.42061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00001 -0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 -0.00000 0.00000 0.00000 2.55681 R4 2.53706 0.00000 0.00000 -0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00001 -0.00001 -0.00000 2.64954 R6 1.84611 -0.00000 0.00001 -0.00001 -0.00001 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 -0.00000 0.00000 -0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 -0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 0.00000 2.49651 R13 2.46451 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.721335D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964151 7.975537 6.693352 2 9 0 -1.999297 10.813141 2.800570 3 9 0 2.382601 9.366916 -0.039969 4 8 0 1.081473 8.427445 4.474816 5 7 0 1.112723 11.201108 5.092220 6 7 0 2.117570 10.929008 5.949316 7 7 0 2.699227 12.613269 4.557560 8 7 0 -0.488854 7.381085 6.490145 9 7 0 3.764187 4.213642 11.972949 10 6 0 3.042218 11.800581 5.589001 11 6 0 1.476783 12.202170 4.271336 12 6 0 -0.110681 10.433582 5.114462 13 6 0 -0.055617 9.193675 4.182003 14 6 0 -1.352210 8.341258 4.377536 15 6 0 -1.363533 7.116942 3.455189 16 6 0 -1.474799 7.893211 5.807155 17 6 0 -2.183721 7.277526 8.049444 18 6 0 -0.864192 7.032601 7.768888 19 6 0 2.980000 4.694086 11.262077 20 6 0 0.123378 6.438859 8.679757 21 6 0 -0.114975 6.362650 10.059539 22 6 0 0.815627 5.789169 10.909367 23 6 0 2.015265 5.284089 10.388629 24 6 0 2.268875 5.361890 9.013062 25 6 0 1.328584 5.934719 8.171797 26 6 0 0.066467 9.647612 2.732749 27 6 0 1.182927 9.292708 1.975279 28 6 0 1.296069 9.724353 0.662987 29 6 0 0.330577 10.509354 0.053112 30 6 0 -0.787959 10.870526 0.796547 31 6 0 -0.899101 10.438696 2.107758 32 1 0 3.996886 11.854808 6.095006 33 1 0 0.828065 12.596910 3.501738 34 1 0 0.904309 7.985731 5.327966 35 1 0 -2.211716 8.974570 4.140767 36 1 0 -2.733754 7.069970 8.956131 37 1 0 -1.028762 6.770065 10.479514 38 1 0 0.624110 5.737085 11.975684 39 1 0 3.197495 4.971186 8.610933 40 1 0 1.519660 5.988921 7.105911 41 1 0 1.957307 8.680206 2.419942 42 1 0 0.453411 10.828083 -0.975815 43 1 0 -1.576000 11.482662 0.371981 44 1 0 -0.940591 11.085158 4.835906 45 1 0 -0.253872 10.109012 6.146633 46 1 0 -0.481154 6.499096 3.637247 47 1 0 -2.256665 6.513188 3.635042 48 1 0 -1.363552 7.424951 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912910 0.000000 3 F 8.709839 5.418603 0.000000 4 O 4.636075 4.240966 4.791536 0.000000 5 N 5.439562 3.884179 5.596088 2.841720 0.000000 6 N 5.924565 5.184267 6.195313 3.083093 1.348469 7 N 7.625222 5.329503 5.637050 4.488329 2.190218 8 N 2.553774 5.260552 7.404806 2.760859 4.371707 9 N 9.343261 12.684781 13.144398 9.009721 10.158709 10 C 7.206040 5.845277 6.167911 4.057583 2.080651 11 C 6.591849 4.021901 5.238943 3.800819 1.344810 12 C 4.083769 3.010819 5.824293 2.419704 1.444406 13 C 4.031166 2.882520 4.878521 1.402078 2.494654 14 C 2.845190 3.002623 5.874958 2.437151 3.842579 15 C 3.712797 3.807179 5.595715 2.955522 5.048973 16 C 1.735019 4.223818 7.158225 2.931733 4.260115 17 C 1.713264 6.331292 9.521315 4.976120 5.916605 18 C 2.540814 6.345481 8.773194 4.072114 5.333779 19 C 8.183771 11.568636 12.244527 7.975542 9.159432 20 C 3.979953 7.629216 9.471601 4.749100 6.043860 21 C 4.695788 8.720675 10.828830 6.073219 7.042171 22 C 6.069737 9.945686 11.625129 6.959498 7.950884 23 C 6.759700 10.211061 11.205359 6.762088 7.992349 24 C 6.292596 9.302069 9.900027 5.603858 7.127844 25 C 4.977781 7.982723 8.962367 4.465693 6.104527 26 C 5.259929 2.372855 3.623704 2.356660 3.012491 27 C 6.418209 3.622067 2.346475 2.647010 3.655440 28 C 7.587696 4.076047 1.342557 4.032130 4.672529 29 C 7.833789 3.615124 2.350454 4.944660 5.146152 30 C 6.920193 2.342379 3.607361 4.795111 4.709000 31 C 5.599933 1.353007 4.065835 3.683853 3.679092 32 H 7.991420 6.920448 6.814209 4.782413 3.122707 33 H 6.776753 3.415764 5.039160 4.289002 2.135164 34 H 4.102361 4.776286 5.736526 0.976914 3.230737 35 H 2.842518 2.285081 6.224166 3.355001 4.112740 36 H 2.448122 7.241663 10.601078 6.039940 6.840431 37 H 4.419719 8.732387 11.359601 6.576959 7.296782 38 H 6.766780 10.808854 12.674537 7.981869 8.802067 39 H 7.118224 9.741427 9.737792 5.790572 7.452485 40 H 4.921525 7.361529 7.951044 3.614009 5.602449 41 H 6.555863 4.510987 2.589132 2.247995 3.769527 42 H 8.867517 4.503008 2.594724 5.988899 6.115135 43 H 7.361156 2.554502 4.507395 5.764527 5.439591 44 H 4.149053 2.310291 6.145739 3.358954 2.072496 45 H 3.492310 3.839068 6.765776 2.721357 2.042558 46 H 4.205345 4.649276 5.472421 2.619514 5.173616 47 H 3.462984 4.387730 6.570560 3.938625 5.954220 48 H 4.608693 3.469741 4.877633 3.355601 5.253863 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435504 6.424523 0.000000 9 N 9.170149 11.255037 7.627725 0.000000 10 C 1.320773 1.357193 5.728217 9.941714 0.000000 11 C 2.201628 1.321097 5.659479 11.329768 2.085210 12 C 2.430541 3.599549 3.369460 10.036986 3.469098 13 C 3.295075 4.407248 2.966597 10.004522 4.286278 14 C 4.605032 5.890384 2.475971 10.045149 5.722374 15 C 5.733289 6.923211 3.169510 10.357359 6.774974 16 C 4.705463 6.423622 1.304161 8.888375 5.976501 17 C 6.020379 8.031599 2.305366 7.756216 7.336365 18 C 5.232947 7.358970 1.377499 6.858757 6.538011 19 C 8.236714 10.379925 6.482611 1.162374 9.093401 20 C 5.620814 7.858170 2.461102 5.390008 6.842548 21 C 6.536804 8.789866 3.730626 4.829831 7.715223 22 C 7.260517 9.511138 4.874976 3.508204 8.330731 23 C 7.182136 9.390743 5.085881 2.591264 8.158170 24 C 6.356275 8.521690 4.248215 3.509324 7.333417 25 C 5.523119 7.716502 2.867579 4.831462 6.634434 26 C 4.024339 4.365373 4.423070 11.339420 4.652800 27 C 4.398183 4.471406 5.180074 11.507095 4.775498 28 C 5.483734 5.048009 6.529367 12.820873 5.623644 29 C 6.175328 5.506997 7.203675 13.910722 6.298121 30 C 5.915788 5.416903 6.684513 13.782166 6.205068 31 C 4.908999 4.866031 5.359347 12.562624 5.432106 32 H 2.100038 2.150098 6.347614 9.643224 1.081838 33 H 3.230380 2.148552 6.153834 12.274420 3.145358 34 H 3.243603 5.022884 1.912370 8.158637 4.380853 35 H 5.082656 6.126272 3.320696 10.941705 6.139018 36 H 6.889735 8.921483 3.349247 7.712524 8.190122 37 H 6.907887 9.116494 4.071843 5.633649 8.111478 38 H 8.093430 10.325531 5.833744 3.490125 9.132522 39 H 6.614082 8.664844 4.888202 3.492587 7.469727 40 H 5.108783 7.194960 2.520202 5.646023 6.196337 41 H 4.187992 4.537493 4.923207 10.699297 4.577850 42 H 7.122994 6.232882 8.277089 14.912496 7.123516 43 H 6.712351 6.088917 7.445586 14.694853 6.974690 44 H 3.258284 3.957382 4.081756 10.967682 4.116035 45 H 2.516955 4.185361 2.759493 9.211196 3.746541 46 H 5.632331 6.953050 2.986133 9.629649 6.658020 47 H 6.632440 7.913463 3.468431 10.538465 7.736449 48 H 6.078358 6.931870 4.176262 11.318942 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521667 0.000000 13 C 3.377465 1.552379 0.000000 14 C 4.787600 2.542101 1.563970 0.000000 15 C 5.881584 3.914451 2.559634 1.532907 0.000000 16 C 5.444052 2.965489 2.519207 1.503191 2.479257 17 C 7.205936 4.782500 4.812230 3.912268 4.669654 18 C 6.666144 4.379547 4.264948 3.667699 4.343323 19 C 10.368290 8.960318 8.921251 8.914416 9.256565 20 C 7.381168 5.359471 5.277390 4.930070 5.474195 21 C 8.374782 6.405177 6.524083 6.142540 6.763526 22 C 9.253495 7.483953 7.589937 7.340129 7.878863 23 C 9.250464 7.671621 7.622049 7.537866 7.927687 24 C 8.360670 6.825206 6.589763 6.593709 6.867645 25 C 7.383529 5.626593 5.334347 5.232065 5.558015 26 C 3.298789 2.514296 1.523582 2.534666 2.995181 27 C 3.717956 3.581827 2.532475 3.619809 3.661769 28 C 4.380915 4.722031 3.806856 4.766992 4.654941 29 C 4.687518 5.081113 4.350621 5.121822 5.094370 30 C 4.356201 4.392495 3.848307 4.420300 4.635629 31 C 3.665478 3.108359 2.562037 3.123531 3.614598 32 H 3.130073 4.455722 5.211909 6.626279 7.625622 33 H 1.081173 2.856940 3.581293 4.861192 5.902145 34 H 4.384353 2.658527 1.921931 2.474186 3.066789 35 H 4.903007 2.736996 2.167596 1.093569 2.154116 36 H 8.124986 5.740455 5.871528 4.948572 5.669221 37 H 8.621310 6.561098 6.817590 6.309310 7.040847 38 H 10.093630 8.347058 8.552866 8.271603 8.857402 39 H 8.606978 7.280598 6.930192 7.069572 7.210335 40 H 6.829430 5.136039 4.615320 4.607077 4.786753 41 H 4.007842 3.822478 2.724036 3.860047 3.813595 42 H 5.519782 6.129054 5.434472 6.172757 6.058684 43 H 5.004212 5.073347 4.697584 5.095387 5.348909 44 H 2.722159 1.091281 2.188259 2.812209 4.222795 45 H 3.300487 1.091433 2.176446 2.731484 4.174649 46 H 6.063055 4.218957 2.781833 2.168024 1.092461 47 H 6.834326 4.707805 3.511238 2.170524 1.092955 48 H 5.862254 4.237131 2.826768 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227530 1.371079 0.000000 19 C 7.735361 6.607511 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501448 3.716057 1.402290 22 C 5.975417 4.403460 3.772336 2.451148 2.423316 23 C 6.322814 5.203563 4.267506 1.428891 2.798745 24 C 5.540806 4.942048 3.762360 2.451474 2.423656 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860750 6.240825 5.750401 10.284723 6.757680 27 C 4.868816 7.231235 6.547113 10.517672 7.363229 28 C 6.123174 8.523828 7.899753 11.852423 8.742899 29 C 6.573629 8.983748 8.546841 12.902623 9.541010 30 C 5.868760 8.213544 7.959210 12.722942 9.089291 31 C 4.527301 6.851779 6.606897 11.482574 7.761142 32 H 6.761394 7.935443 7.048804 8.888679 7.142654 33 H 5.722142 7.618945 7.213448 11.283098 8.076513 34 H 2.428649 4.176593 3.161353 7.096273 3.773218 35 H 2.118780 4.261278 4.330164 9.797424 5.699555 36 H 3.489806 1.080600 2.214995 6.603726 2.939028 37 H 4.826111 2.738008 2.728278 4.581732 2.162463 38 H 6.863312 5.066778 4.646562 2.673444 3.406810 39 H 6.183019 5.881493 4.632037 2.674444 3.407197 40 H 3.778872 4.033087 2.685434 4.591613 2.151520 41 H 4.885890 7.127897 6.267909 9.752866 6.897262 42 H 7.638072 10.050682 9.623491 13.920329 10.611516 43 H 6.514254 8.774732 8.661636 13.617492 9.866457 44 H 3.378939 5.135198 5.003143 9.874842 6.123342 45 H 2.552583 3.919480 3.531077 8.120783 4.475384 46 H 2.763945 4.792929 4.183516 8.565960 5.078976 47 H 2.689582 4.480677 4.392886 9.428862 5.578466 48 H 3.434301 5.703897 5.399617 10.234303 6.521810 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427029 1.400912 0.000000 25 C 2.414655 2.789014 2.410227 1.385644 0.000000 26 C 8.031547 9.072260 9.025001 7.915829 6.705353 27 C 8.696267 9.603522 9.356617 8.133942 7.049408 28 C 10.079052 10.986574 10.715471 9.471072 8.410982 29 C 10.840768 11.847940 11.703183 10.513520 9.372105 30 C 10.323607 11.430696 11.448772 10.353764 9.123391 31 C 8.969940 10.100827 10.180193 9.137464 7.875338 32 H 7.923933 8.372005 8.095454 7.325234 6.817650 33 H 9.097256 10.060738 10.115140 9.208482 8.151365 34 H 5.105009 5.998732 5.843236 4.725094 3.531860 35 H 6.800758 8.070038 8.397785 7.540982 6.166329 36 H 2.928449 4.248963 5.272059 5.286499 4.290287 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158533 3.409274 3.873616 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873221 3.393914 2.142830 1.084233 41 H 8.247961 9.040568 8.662387 7.387661 6.404438 42 H 11.918145 12.914310 12.740716 11.530518 10.411039 43 H 11.054315 12.213609 12.314736 11.265665 10.002670 44 H 7.090139 8.247347 8.556999 7.778503 6.542503 45 H 5.418981 6.518321 6.813472 6.092277 4.902058 46 H 6.434170 7.420873 7.299967 6.144533 4.914857 47 H 6.773747 7.929626 8.085234 7.122436 5.811263 48 H 7.826408 8.928559 8.928054 7.816276 6.534845 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429290 1.385766 0.000000 30 C 2.444267 2.786272 2.382168 1.390778 0.000000 31 C 1.395976 2.380269 2.723311 2.395553 1.384957 32 H 5.623583 5.608465 6.429626 7.194203 7.206749 33 H 3.141613 3.657014 4.065602 4.061823 3.593048 34 H 3.193584 3.609201 4.993828 5.875536 5.632013 35 H 2.761452 4.039078 4.996168 5.052499 4.099456 36 H 7.294927 8.307421 9.594866 10.024133 9.209188 37 H 8.336196 9.142063 10.511749 11.159746 10.518156 38 H 10.051619 10.628398 12.013616 12.845561 12.382216 39 H 8.137895 8.171043 9.453987 10.588995 10.571219 40 H 5.884075 6.111611 7.450820 8.461100 8.304411 41 H 2.146858 1.082843 2.148109 3.404984 3.869031 42 H 3.911097 3.405660 2.148013 1.084143 2.164271 43 H 3.411500 3.870160 3.380106 2.164265 1.084424 44 H 2.739338 3.988157 4.926225 4.982222 4.047936 45 H 3.459784 4.486751 5.711449 6.134562 5.430338 46 H 3.321319 3.651790 4.733606 5.439403 5.222366 47 H 4.004459 4.723488 5.636188 5.957633 5.403753 48 H 2.662979 3.187356 3.924479 4.233582 3.846562 31 32 33 34 35 31 C 0.000000 32 H 6.471028 0.000000 33 H 3.095831 4.161392 0.000000 34 H 4.431598 5.012200 4.960231 0.000000 35 H 2.828383 7.117694 4.771789 3.478054 0.000000 36 H 7.849489 8.739693 8.543068 5.218975 5.204589 37 H 9.141223 8.386635 9.278430 5.634985 6.814611 38 H 11.036362 9.131513 10.904428 7.023324 8.939191 39 H 9.432234 7.372460 9.479964 5.012390 8.078924 40 H 7.115647 6.447264 7.558695 2.743537 5.623997 41 H 3.368800 5.267266 4.217350 3.169811 4.519806 42 H 3.389592 7.975393 4.828830 6.929641 6.059523 43 H 2.135645 7.996785 4.100787 6.553033 4.571478 44 H 2.804001 5.153288 2.682077 3.640361 2.559992 45 H 4.103354 4.595586 3.788890 2.553413 3.023840 46 H 4.246700 7.401154 6.238249 2.643505 3.062083 47 H 4.425516 8.584360 6.822390 3.876355 2.513201 48 H 3.063947 7.871544 5.722880 3.740481 2.475385 36 37 38 39 40 36 H 0.000000 37 H 2.306000 0.000000 38 H 4.708453 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762721 4.299516 4.957835 2.473056 0.000000 41 H 8.204918 8.804654 10.087199 7.322791 5.421518 42 H 11.087153 12.242912 13.917210 11.564557 9.479908 43 H 9.721104 11.165583 13.133852 11.535419 9.225514 44 H 6.026062 7.104795 9.056854 8.291877 6.097326 45 H 4.824818 5.524751 7.339103 6.661978 4.587022 46 H 5.804363 6.869492 8.445816 6.372167 4.036727 47 H 5.371368 6.958485 8.858188 7.542222 5.155814 48 H 6.700590 8.106203 9.917876 8.081834 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290250 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474203 5.982092 4.526409 0.000000 45 H 4.562787 7.193509 6.081245 1.772696 0.000000 46 H 3.490725 6.394832 6.057770 4.762335 4.402291 47 H 4.891829 6.871887 5.983857 4.906836 4.821744 48 H 3.550203 5.130729 4.544274 4.413257 4.735222 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774814 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304977 0.0724302 0.0656287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9836956705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000023 0.000015 -0.000023 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1280 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2792 367. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 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 -0.000000436 0.000000482 -0.000000573 2 9 0.000000066 0.000001000 0.000000181 3 9 0.000000143 0.000000727 0.000000088 4 8 -0.000000414 0.000000159 0.000000679 5 7 0.000001271 0.000000172 -0.000000255 6 7 -0.000000188 -0.000000285 0.000000411 7 7 0.000000915 -0.000000119 0.000000629 8 7 -0.000000561 0.000000122 0.000000182 9 7 -0.000000124 -0.000001767 -0.000000676 10 6 0.000000447 -0.000000435 0.000000696 11 6 -0.000000011 0.000000019 0.000001005 12 6 -0.000000460 0.000000072 0.000001106 13 6 -0.000000638 0.000000397 -0.000000589 14 6 -0.000000273 0.000000996 0.000000050 15 6 0.000000050 0.000000393 -0.000000441 16 6 0.000000945 -0.000000056 -0.000000075 17 6 0.000000100 -0.000000524 0.000000352 18 6 -0.000000040 -0.000000172 -0.000000974 19 6 -0.000000923 -0.000001326 -0.000001019 20 6 -0.000000215 -0.000000761 -0.000000074 21 6 -0.000000159 -0.000000791 -0.000000457 22 6 0.000000020 -0.000001278 -0.000000403 23 6 -0.000000242 -0.000001081 -0.000000879 24 6 0.000000007 -0.000001141 -0.000000073 25 6 -0.000000629 -0.000000504 -0.000000533 26 6 0.000000283 0.000000367 0.000000475 27 6 -0.000000140 0.000000710 0.000000042 28 6 -0.000000009 0.000000624 0.000000655 29 6 -0.000000131 0.000001029 0.000000431 30 6 0.000000254 0.000001129 0.000000017 31 6 0.000000591 0.000000698 0.000000754 32 1 0.000000488 -0.000000616 0.000000512 33 1 0.000000467 0.000000147 0.000000672 34 1 0.000000203 -0.000000038 -0.000000722 35 1 0.000000045 0.000000190 0.000000279 36 1 -0.000000037 -0.000000084 -0.000000244 37 1 -0.000000138 -0.000000741 -0.000000387 38 1 -0.000000173 -0.000001261 -0.000000635 39 1 -0.000000528 -0.000000902 -0.000000713 40 1 -0.000000412 -0.000000324 -0.000000530 41 1 0.000000108 0.000000264 -0.000000169 42 1 0.000000112 0.000001214 0.000000418 43 1 0.000000321 0.000001223 0.000000576 44 1 0.000000707 0.000000206 0.000000590 45 1 0.000000530 0.000000010 0.000000332 46 1 -0.000000479 0.000000355 -0.000000385 47 1 -0.000000452 0.000000672 -0.000000272 48 1 -0.000000260 0.000000825 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 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 0.000000778 RMS 0.000000180 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.59D-10 DEPred=-4.72D-10 R= 9.72D-01 Trust test= 9.72D-01 RLast= 2.34D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00186 0.00306 0.00333 0.00442 0.00730 Eigenvalues --- 0.00943 0.00969 0.01279 0.01390 0.01633 Eigenvalues --- 0.01803 0.01889 0.02047 0.02070 0.02078 Eigenvalues --- 0.02138 0.02146 0.02177 0.02183 0.02188 Eigenvalues --- 0.02193 0.02211 0.02217 0.02219 0.02237 Eigenvalues --- 0.02244 0.02261 0.02268 0.02287 0.02422 Eigenvalues --- 0.02448 0.02497 0.03165 0.04522 0.04687 Eigenvalues --- 0.04831 0.05163 0.05481 0.05554 0.05610 Eigenvalues --- 0.05753 0.05884 0.06140 0.06608 0.07062 Eigenvalues --- 0.07336 0.08449 0.08542 0.09696 0.12701 Eigenvalues --- 0.15288 0.15429 0.15750 0.15870 0.15947 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16031 0.16183 0.16768 0.18289 Eigenvalues --- 0.18938 0.19561 0.20658 0.21965 0.22122 Eigenvalues --- 0.22309 0.22893 0.23207 0.23368 0.23897 Eigenvalues --- 0.24178 0.24510 0.24676 0.24972 0.24988 Eigenvalues --- 0.25039 0.25140 0.25709 0.25875 0.26852 Eigenvalues --- 0.27577 0.28249 0.29468 0.29749 0.30768 Eigenvalues --- 0.31988 0.33669 0.34392 0.34470 0.34544 Eigenvalues --- 0.34587 0.34618 0.34715 0.34808 0.35330 Eigenvalues --- 0.35419 0.35455 0.35486 0.35490 0.35508 Eigenvalues --- 0.35662 0.35850 0.35968 0.36356 0.36537 Eigenvalues --- 0.39967 0.40387 0.40961 0.41767 0.42419 Eigenvalues --- 0.43021 0.43887 0.45482 0.45813 0.46768 Eigenvalues --- 0.46887 0.46961 0.47234 0.47662 0.47803 Eigenvalues --- 0.48047 0.48248 0.50364 0.51628 0.52150 Eigenvalues --- 0.52426 0.54148 0.54577 0.56580 0.59550 Eigenvalues --- 0.63036 0.67991 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.87977624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86322777D-03 Quartic linear search produced a step of -0.03873. Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 -0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 -0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 -0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 -0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 -0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 -0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 -0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 -0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 -0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 -0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 -0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 -0.00000 0.00000 0.00000 2.64995 R34 2.64879 -0.00000 -0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 -0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 -0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 -0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 -0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 -0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 -0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 -0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 -0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 -0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 -0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 -0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 -0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 -0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 -0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 0.00000 -0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 -0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 -0.00000 0.00000 0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 -0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 -0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 -0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 -0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89580 -0.00000 -0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 -0.00000 0.00000 0.00000 1.98242 A40 2.14318 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 0.00000 -0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 -0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 -0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 -0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 0.00000 -0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 -0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 -0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 0.00000 -0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 -0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 0.00000 -0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 -0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 0.00000 -0.00000 0.00000 0.00000 2.07629 A74 2.13673 0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 -0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 -0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 0.00000 -0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 -0.00000 -0.00000 -0.00000 -0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00001 -0.00001 3.11761 D3 0.00677 0.00000 -0.00000 0.00000 0.00000 0.00677 D4 -3.11260 -0.00000 -0.00000 -0.00001 -0.00001 -3.11260 D5 1.27172 0.00000 -0.00000 0.00001 0.00001 1.27173 D6 -0.83375 0.00000 -0.00000 0.00001 0.00001 -0.83374 D7 -2.93258 -0.00000 -0.00000 0.00001 0.00001 -2.93257 D8 0.00269 -0.00000 -0.00000 0.00000 0.00000 0.00269 D9 3.11044 0.00000 -0.00000 0.00001 0.00000 3.11044 D10 -0.00371 0.00000 0.00000 -0.00000 0.00000 -0.00370 D11 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D12 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D13 0.04407 -0.00000 0.00000 -0.00001 -0.00001 0.04406 D14 -1.56596 -0.00000 -0.00000 -0.00002 -0.00002 -1.56598 D15 2.57154 -0.00000 -0.00000 -0.00002 -0.00002 2.57152 D16 0.53101 -0.00000 -0.00000 -0.00002 -0.00003 0.53098 D17 1.53440 -0.00000 -0.00000 -0.00002 -0.00002 1.53438 D18 -0.61128 0.00000 -0.00000 -0.00002 -0.00002 -0.61130 D19 -2.65182 -0.00000 -0.00000 -0.00002 -0.00002 -2.65184 D20 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D23 -3.13514 0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00289 -0.00000 -0.00000 -0.00000 -0.00000 0.00289 D25 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00799 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01353 -0.00000 -0.00000 -0.00000 -0.00000 0.01353 D29 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D30 0.92238 -0.00000 -0.00000 0.00000 0.00000 0.92238 D31 3.03908 -0.00000 -0.00000 0.00000 -0.00000 3.03908 D32 -1.13063 0.00000 -0.00000 0.00001 0.00001 -1.13062 D33 3.05157 -0.00000 -0.00000 0.00000 0.00000 3.05157 D34 -1.11491 -0.00000 -0.00000 0.00000 0.00000 -1.11491 D35 0.99856 0.00000 -0.00000 0.00001 0.00001 0.99857 D36 -1.14311 0.00000 -0.00000 0.00001 0.00001 -1.14310 D37 0.97360 -0.00000 -0.00000 0.00001 0.00000 0.97360 D38 3.08707 0.00000 -0.00000 0.00001 0.00001 3.08708 D39 -1.05210 0.00000 -0.00000 -0.00000 -0.00000 -1.05210 D40 1.07623 -0.00000 -0.00000 -0.00000 -0.00000 1.07622 D41 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D42 3.11992 0.00000 -0.00000 0.00000 0.00000 3.11992 D43 -1.03494 0.00000 0.00000 -0.00000 -0.00000 -1.03494 D44 1.02936 0.00000 -0.00000 0.00000 0.00000 1.02936 D45 1.01391 -0.00000 -0.00000 -0.00001 -0.00001 1.01390 D46 -3.14096 -0.00000 -0.00000 -0.00001 -0.00001 -3.14097 D47 -1.07666 -0.00000 -0.00000 -0.00001 -0.00001 -1.07667 D48 -0.01303 0.00000 -0.00000 0.00001 0.00001 -0.01302 D49 -3.13868 0.00000 -0.00000 0.00000 0.00000 -3.13868 D50 2.06831 -0.00000 -0.00000 -0.00000 -0.00000 2.06831 D51 -1.05734 -0.00000 -0.00000 -0.00000 -0.00000 -1.05734 D52 -2.11229 0.00000 -0.00000 0.00001 0.00001 -2.11229 D53 1.04524 0.00000 -0.00000 0.00001 0.00001 1.04524 D54 1.00648 -0.00000 -0.00000 0.00001 0.00001 1.00648 D55 3.10171 -0.00000 -0.00000 0.00001 0.00001 3.10172 D56 -1.09032 -0.00000 -0.00000 0.00000 0.00000 -1.09032 D57 -1.13128 0.00000 -0.00000 0.00001 0.00001 -1.13127 D58 0.96396 0.00000 -0.00000 0.00001 0.00001 0.96396 D59 3.05511 -0.00000 -0.00000 0.00000 0.00000 3.05511 D60 3.08605 0.00000 -0.00000 0.00001 0.00001 3.08606 D61 -1.10190 0.00000 -0.00000 0.00001 0.00001 -1.10189 D62 0.98925 0.00000 -0.00000 0.00001 0.00001 0.98926 D63 2.36268 0.00000 0.00000 0.00001 0.00001 2.36269 D64 -0.80605 0.00000 0.00000 0.00000 0.00000 -0.80605 D65 -1.77178 0.00000 0.00000 0.00001 0.00001 -1.77177 D66 1.34267 0.00000 0.00000 0.00000 0.00000 1.34267 D67 0.30196 -0.00000 0.00000 0.00000 0.00001 0.30196 D68 -2.86677 -0.00000 0.00000 -0.00000 -0.00000 -2.86677 D69 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13921 -0.00000 -0.00000 0.00000 0.00000 -3.13921 D71 3.10430 0.00000 0.00000 0.00001 0.00001 3.10431 D72 -0.02216 0.00000 -0.00000 0.00001 0.00001 -0.02216 D73 2.87547 0.00000 0.00000 0.00004 0.00004 2.87551 D74 -0.26745 0.00000 0.00000 0.00004 0.00004 -0.26741 D75 -0.28202 0.00000 0.00000 0.00004 0.00004 -0.28198 D76 2.85825 0.00000 0.00000 0.00004 0.00004 2.85829 D77 3.13017 -0.00000 0.00000 0.00000 0.00000 3.13017 D78 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D79 -0.01011 -0.00000 0.00000 -0.00000 -0.00000 -0.01011 D80 3.11295 -0.00000 0.00000 0.00000 0.00000 3.11295 D81 -3.13327 -0.00000 -0.00000 -0.00000 -0.00000 -3.13327 D82 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 D83 0.00703 0.00000 -0.00000 -0.00000 -0.00000 0.00702 D84 3.14030 0.00000 -0.00000 0.00000 0.00000 3.14030 D85 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11709 0.00000 -0.00000 -0.00000 -0.00000 -3.11709 D88 0.01522 -0.00000 -0.00000 -0.00000 -0.00000 0.01521 D89 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D90 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D91 0.00679 0.00000 -0.00000 -0.00000 -0.00000 0.00679 D92 -3.13145 0.00000 -0.00000 -0.00000 -0.00000 -3.13145 D93 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D95 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13333 -0.00000 0.00000 -0.00000 -0.00000 -3.13333 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00471 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13838 0.00000 -0.00000 0.00000 0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 -0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.706397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964152 7.975536 6.693358 2 9 0 -1.999297 10.813157 2.800561 3 9 0 2.382597 9.366893 -0.039964 4 8 0 1.081467 8.427455 4.474818 5 7 0 1.112731 11.201112 5.092208 6 7 0 2.117571 10.929023 5.949315 7 7 0 2.699245 12.613255 4.557531 8 7 0 -0.488853 7.381095 6.490153 9 7 0 3.764190 4.213638 11.972949 10 6 0 3.042225 11.800585 5.588989 11 6 0 1.476799 12.202158 4.271308 12 6 0 -0.110678 10.433594 5.114463 13 6 0 -0.055624 9.193684 4.182006 14 6 0 -1.352216 8.341268 4.377545 15 6 0 -1.363545 7.116950 3.455199 16 6 0 -1.474799 7.893220 5.807164 17 6 0 -2.183723 7.277520 8.049448 18 6 0 -0.864192 7.032601 7.768893 19 6 0 2.980002 4.694081 11.262077 20 6 0 0.123378 6.438857 8.679763 21 6 0 -0.114998 6.362597 10.059538 22 6 0 0.815605 5.789113 10.909363 23 6 0 2.015267 5.284084 10.388631 24 6 0 2.268899 5.361937 9.013072 25 6 0 1.328606 5.934766 8.171808 26 6 0 0.066462 9.647616 2.732750 27 6 0 1.182920 9.292702 1.975282 28 6 0 1.296066 9.724340 0.662988 29 6 0 0.330578 10.509343 0.053108 30 6 0 -0.787956 10.870525 0.796541 31 6 0 -0.899100 10.438703 2.107755 32 1 0 3.996892 11.854815 6.094998 33 1 0 0.828088 12.596886 3.501699 34 1 0 0.904306 7.985735 5.327963 35 1 0 -2.211725 8.974577 4.140780 36 1 0 -2.733757 7.069962 8.956134 37 1 0 -1.028804 6.769971 10.479510 38 1 0 0.624069 5.736989 11.975676 39 1 0 3.197537 4.971273 8.610946 40 1 0 1.519700 5.989010 7.105927 41 1 0 1.957297 8.680197 2.419947 42 1 0 0.453414 10.828066 -0.975820 43 1 0 -1.575993 11.482664 0.371971 44 1 0 -0.940588 11.085173 4.835914 45 1 0 -0.253859 10.109025 6.146636 46 1 0 -0.481169 6.499099 3.637256 47 1 0 -2.256680 6.513202 3.635054 48 1 0 -1.363565 7.424958 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912932 0.000000 3 F 8.709835 5.418603 0.000000 4 O 4.636074 4.240969 4.791528 0.000000 5 N 5.439577 3.884183 5.596080 2.841712 0.000000 6 N 5.924575 5.184272 6.195316 3.083098 1.348469 7 N 7.625238 5.329502 5.637029 4.488315 2.190217 8 N 2.553774 5.260569 7.404799 2.760860 4.371710 9 N 9.343262 12.684799 13.144387 9.009729 10.158722 10 C 7.206053 5.845280 6.167907 4.057580 2.080651 11 C 6.591867 4.021899 5.238918 3.800801 1.344810 12 C 4.083781 3.010829 5.824293 2.419701 1.444406 13 C 4.031168 2.882524 4.878519 1.402078 2.494652 14 C 2.845187 3.002636 5.874957 2.437151 3.842579 15 C 3.712788 3.807187 5.595711 2.955525 5.048972 16 C 1.735019 4.223836 7.158220 2.931731 4.260120 17 C 1.713265 6.331315 9.521310 4.976123 5.916625 18 C 2.540814 6.345502 8.773187 4.072117 5.333793 19 C 8.183772 11.568655 12.244517 7.975551 9.159446 20 C 3.979954 7.629237 9.471594 4.749107 6.043877 21 C 4.695788 8.720712 10.828837 6.073242 7.042224 22 C 6.069737 9.945721 11.625134 6.959519 7.950932 23 C 6.759702 10.211081 11.205349 6.762096 7.992365 24 C 6.292599 9.302075 9.900003 5.603851 7.127824 25 C 4.977784 7.982727 8.962343 4.465681 6.104501 26 C 5.259932 2.372856 3.623704 2.356656 3.012486 27 C 6.418207 3.622067 2.346475 2.647003 3.655432 28 C 7.587696 4.076047 1.342557 4.032123 4.672522 29 C 7.833795 3.615123 2.350454 4.944655 5.146147 30 C 6.920205 2.342378 3.607361 4.795108 4.708997 31 C 5.599945 1.353007 4.065834 3.683851 3.679089 32 H 7.991431 6.920452 6.814210 4.782414 3.122707 33 H 6.776772 3.415756 5.039120 4.288976 2.135163 34 H 4.102362 4.776294 5.736513 0.976913 3.230738 35 H 2.842513 2.285101 6.224173 3.355001 4.112746 36 H 2.448122 7.241686 10.601072 6.039943 6.840453 37 H 4.419718 8.732438 11.359621 6.576992 7.296863 38 H 6.766780 10.808897 12.674550 7.981897 8.802134 39 H 7.118227 9.741420 9.737753 5.790552 7.452438 40 H 4.921528 7.361516 7.951003 3.613973 5.602384 41 H 6.555856 4.510989 2.589130 2.247988 3.769521 42 H 8.867523 4.503006 2.594725 5.988893 6.115131 43 H 7.361172 2.554501 4.507395 5.764525 5.439590 44 H 4.149066 2.310308 6.145749 3.358953 2.072497 45 H 3.492330 3.839085 6.765772 2.721351 2.042557 46 H 4.205334 4.649286 5.472416 2.619522 5.173619 47 H 3.462970 4.387737 6.570556 3.938628 5.954220 48 H 4.608685 3.469745 4.877630 3.355602 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424522 0.000000 9 N 9.170164 11.255047 7.627726 0.000000 10 C 1.320773 1.357193 5.728219 9.941727 0.000000 11 C 2.201628 1.321097 5.659479 11.329778 2.085211 12 C 2.430539 3.599550 3.369464 10.036996 3.469098 13 C 3.295081 4.407242 2.966599 10.004531 4.286281 14 C 4.605036 5.890382 2.475973 10.045153 5.722376 15 C 5.733295 6.923205 3.169513 10.357362 6.774976 16 C 4.705467 6.423624 1.304161 8.888376 5.976504 17 C 6.020396 8.031620 2.305366 7.756217 7.336383 18 C 5.232961 7.358982 1.377499 6.858758 6.538023 19 C 8.236731 10.379936 6.482612 1.162374 9.093415 20 C 5.620831 7.858185 2.461103 5.390008 6.842564 21 C 6.536860 8.789924 3.730632 4.829830 7.715282 22 C 7.260569 9.511192 4.874980 3.508204 8.330787 23 C 7.182153 9.390756 5.085882 2.591264 8.158185 24 C 6.356253 8.521658 4.248213 3.509324 7.333387 25 C 5.523091 7.716466 2.867575 4.831462 6.634400 26 C 4.024343 4.365362 4.423072 11.339426 4.652800 27 C 4.398188 4.471390 5.180071 11.507093 4.775497 28 C 5.483738 5.047991 6.529364 12.820869 5.623642 29 C 6.175332 5.506982 7.203676 13.910722 6.298120 30 C 5.915791 5.416893 6.684520 13.782173 6.205067 31 C 4.909002 4.866022 5.359355 12.562634 5.432105 32 H 2.100038 2.150099 6.347615 9.643238 1.081838 33 H 3.230380 2.148552 6.153833 12.274429 3.145358 34 H 3.243614 5.022878 1.912372 8.158645 4.380857 35 H 5.082662 6.126278 3.320697 10.941707 6.139024 36 H 6.889753 8.921508 3.349247 7.712527 8.190142 37 H 6.907970 9.116586 4.071853 5.633648 8.111569 38 H 8.093503 10.325611 5.833750 3.490123 9.132603 39 H 6.614029 8.664776 4.888197 3.492588 7.469661 40 H 5.108711 7.194878 2.520192 5.646023 6.196256 41 H 4.188000 4.537477 4.923199 10.699292 4.577851 42 H 7.122998 6.232867 8.277091 14.912495 7.123514 43 H 6.712354 6.088908 7.445595 14.694862 6.974689 44 H 3.258278 3.957387 4.081759 10.967688 4.116034 45 H 2.516945 4.185360 2.759497 9.211201 3.746534 46 H 5.632343 6.953045 2.986135 9.629652 6.658027 47 H 6.632446 7.913457 3.468435 10.538470 7.736451 48 H 6.078363 6.931860 4.176265 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787597 2.542104 1.563969 0.000000 15 C 5.881575 3.914455 2.559635 1.532907 0.000000 16 C 5.444054 2.965494 2.519207 1.503191 2.479257 17 C 7.205958 4.782516 4.812235 3.912268 4.669647 18 C 6.666158 4.379559 4.264953 3.667700 4.343320 19 C 10.368302 8.960328 8.921259 8.914420 9.256568 20 C 7.381183 5.359484 5.277398 4.930074 5.474196 21 C 8.374837 6.405217 6.524107 6.142548 6.763521 22 C 9.253545 7.483988 7.589959 7.340136 7.878859 23 C 9.250477 7.671632 7.622057 7.537869 7.927689 24 C 8.360644 6.825192 6.589757 6.593709 6.867654 25 C 7.383499 5.626575 5.334338 5.232064 5.558025 26 C 3.298772 2.514299 1.523582 2.534668 2.995183 27 C 3.717934 3.581828 2.532474 3.619808 3.661766 28 C 4.380893 4.722034 3.806855 4.766992 4.654938 29 C 4.687500 5.081118 4.350621 5.121825 5.094369 30 C 4.356188 4.392501 3.848309 4.420308 4.635633 31 C 3.665465 3.108365 2.562039 3.123539 3.614603 32 H 3.130073 4.455721 5.211913 6.626282 7.625627 33 H 1.081173 2.856942 3.581277 4.861184 5.902127 34 H 4.384346 2.658531 1.921933 2.474185 3.066787 35 H 4.903012 2.737003 2.167597 1.093569 2.154115 36 H 8.125011 5.740470 5.871532 4.948571 5.669213 37 H 8.621396 6.561160 6.817626 6.309322 7.040838 38 H 10.093703 8.347107 8.552895 8.271612 8.857394 39 H 8.606921 7.280565 6.930175 7.069569 7.210348 40 H 6.829357 5.135990 4.615290 4.607070 4.786771 41 H 4.007821 3.822478 2.724035 3.860043 3.813590 42 H 5.519765 6.129058 5.434472 6.172761 6.058683 43 H 5.004202 5.073354 4.697586 5.095396 5.348914 44 H 2.722168 1.091281 2.188261 2.812215 4.222802 45 H 3.300490 1.091433 2.176446 2.731490 4.174655 46 H 6.063047 4.218964 2.781839 2.168026 1.092461 47 H 6.834318 4.707807 3.511238 2.170524 1.092955 48 H 5.862241 4.237133 2.826768 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227530 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534437 1.468846 4.227635 0.000000 21 C 4.719592 3.026082 2.501450 3.716056 1.402291 22 C 5.975421 4.403458 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485146 3.717011 1.401678 26 C 3.860752 6.240830 5.750405 10.284729 6.757687 27 C 4.868813 7.231234 6.547111 10.517671 7.363228 28 C 6.123172 8.523828 7.899751 11.852419 8.742898 29 C 6.573632 8.983754 8.546844 12.902624 9.541014 30 C 5.868768 8.213557 7.959219 12.722949 9.089301 31 C 4.527310 6.851792 6.606908 11.482584 7.761154 32 H 6.761396 7.935459 7.048816 8.888694 7.142669 33 H 5.722143 7.618968 7.213461 11.283108 8.076526 34 H 2.428648 4.176598 3.161359 7.096282 3.773227 35 H 2.118779 4.261275 4.330164 9.797425 5.699556 36 H 3.489805 1.080600 2.214996 6.603729 2.939030 37 H 4.826118 2.738000 2.728280 4.581731 2.162464 38 H 6.863317 5.066774 4.646563 2.673443 3.406810 39 H 6.183016 5.881498 4.632038 2.674445 3.407197 40 H 3.778866 4.033093 2.685433 4.591612 2.151520 41 H 4.885882 7.127891 6.267902 9.752862 6.897257 42 H 7.638075 10.050688 9.623495 13.920329 10.611520 43 H 6.514266 8.774749 8.661650 13.617502 9.866471 44 H 3.378944 5.135212 5.003153 9.874849 6.123352 45 H 2.552592 3.919502 3.531092 8.120789 4.475396 46 H 2.763942 4.792919 4.183511 8.565962 5.078975 47 H 2.689582 4.480667 4.392883 9.428866 5.578466 48 H 3.434301 5.703891 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401930 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031569 9.072280 9.025008 7.915821 6.705342 27 C 8.696281 9.603534 9.356616 8.133926 7.049390 28 C 10.079066 10.986586 10.715468 9.471054 8.410964 29 C 10.840788 11.847957 11.703185 10.513507 9.372091 30 C 10.323634 11.430719 11.448781 10.353757 9.123383 31 C 8.969967 10.100852 10.180204 9.137460 7.875333 32 H 7.923993 8.372063 8.095469 7.325201 6.817614 33 H 9.097308 10.060786 10.115151 9.208455 8.151335 34 H 5.105032 5.998753 5.843245 4.725088 3.531849 35 H 6.800764 8.070044 8.397787 7.540980 6.166326 36 H 2.928441 4.248958 5.272062 5.286508 4.290295 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158533 3.409274 3.873616 39 H 3.873898 3.409573 2.157726 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040576 8.662382 7.387641 6.404416 42 H 11.918164 12.914326 12.740717 11.530504 10.411025 43 H 11.054345 12.213635 12.314748 11.265661 10.002666 44 H 7.090174 8.247378 8.557007 7.778488 6.542485 45 H 5.419023 6.518356 6.813480 6.092258 4.902036 46 H 6.434161 7.420866 7.299967 6.144543 4.914868 47 H 6.773734 7.929616 8.085237 7.122454 5.811282 48 H 7.826405 8.928556 8.928056 7.816282 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408678 1.386084 0.000000 29 C 2.827156 2.429290 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395552 1.384957 32 H 5.623586 5.608469 6.429628 7.194205 7.206750 33 H 3.141584 3.656978 4.065563 4.061789 3.593021 34 H 3.193581 3.609191 4.993818 5.875530 5.632012 35 H 2.761460 4.039084 4.996176 5.052512 4.099473 36 H 7.294932 8.307420 9.594866 10.024138 9.209201 37 H 8.336230 9.142089 10.511775 11.159779 10.518196 38 H 10.051647 10.628419 12.013636 12.845587 12.382248 39 H 8.137874 8.171014 9.453955 10.588968 10.571199 40 H 5.884045 6.111574 7.450784 8.461069 8.304386 41 H 2.146859 1.082843 2.148108 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926236 4.982236 4.047951 45 H 3.459786 4.486748 5.711448 6.134566 5.430346 46 H 3.321323 3.651789 4.733604 5.439402 5.222370 47 H 4.004459 4.723485 5.636186 5.957633 5.403756 48 H 2.662979 3.187353 3.924477 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095806 4.161393 0.000000 34 H 4.431599 5.012206 4.960217 0.000000 35 H 2.828399 7.117700 4.771792 3.478054 0.000000 36 H 7.849501 8.739711 8.543095 5.218981 5.204585 37 H 9.141264 8.386727 9.278514 5.635018 6.814623 38 H 11.036396 9.131598 10.904498 7.023352 8.939200 39 H 9.432217 7.372388 9.479908 5.012371 8.078919 40 H 7.115624 6.447179 7.558625 2.743498 5.623988 41 H 3.368800 5.267272 4.217316 3.169799 4.519808 42 H 3.389592 7.975395 4.828797 6.929634 6.059537 43 H 2.135645 7.996785 4.100767 6.553034 4.571496 44 H 2.804015 5.153285 2.682092 3.640365 2.560003 45 H 4.103363 4.595577 3.788898 2.553415 3.023850 46 H 4.246707 7.401163 6.238231 2.643505 3.062083 47 H 4.425520 8.584364 6.822374 3.876355 2.513195 48 H 3.063950 7.871548 5.722856 3.740477 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305978 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301103 4.958710 4.304703 0.000000 40 H 4.762733 4.299515 4.957834 2.473055 0.000000 41 H 8.204912 8.804676 10.087216 7.322757 5.421475 42 H 11.087159 12.242944 13.917235 11.564528 9.479877 43 H 9.721121 11.165627 13.133888 11.535402 9.225493 44 H 6.026075 7.104852 9.056899 8.291846 6.097283 45 H 4.824840 5.524819 7.339153 6.661940 4.586968 46 H 5.804352 6.869477 8.445805 6.372184 4.036750 47 H 5.371356 6.958461 8.858171 7.542249 5.155850 48 H 6.700583 8.106197 9.917871 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982107 4.526426 0.000000 45 H 4.562781 7.193513 6.081256 1.772696 0.000000 46 H 3.490722 6.394831 6.057775 4.762344 4.402297 47 H 4.891825 6.871886 5.983862 4.906840 4.821751 48 H 3.550200 5.130728 4.544277 4.413264 4.735226 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304977 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830685397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000030 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3115 1481. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000352 0.000000262 -0.000000145 2 9 0.000000521 0.000000660 0.000000575 3 9 0.000000135 0.000000722 -0.000000014 4 8 0.000000121 -0.000000122 -0.000000058 5 7 0.000000613 0.000000261 0.000000026 6 7 0.000000342 -0.000000241 0.000000689 7 7 0.000000433 0.000000013 0.000000674 8 7 -0.000000679 -0.000000010 -0.000000226 9 7 -0.000000521 -0.000001637 -0.000000993 10 6 0.000000436 -0.000000699 0.000000495 11 6 0.000000322 -0.000000067 0.000000990 12 6 0.000000023 -0.000000302 0.000000308 13 6 -0.000000116 0.000000504 -0.000000181 14 6 0.000000245 0.000000670 -0.000000096 15 6 -0.000000115 0.000000512 -0.000000228 16 6 0.000000682 0.000000017 0.000000111 17 6 0.000000056 -0.000000157 -0.000000206 18 6 -0.000000004 -0.000000353 -0.000000178 19 6 -0.000000139 -0.000001613 -0.000000429 20 6 -0.000000161 -0.000000544 -0.000000271 21 6 -0.000000189 -0.000000817 -0.000000774 22 6 -0.000000000 -0.000001119 -0.000000647 23 6 -0.000000548 -0.000001015 -0.000000784 24 6 -0.000000439 -0.000000952 -0.000000547 25 6 -0.000000492 -0.000000541 -0.000000372 26 6 -0.000000181 0.000000571 0.000000212 27 6 0.000000146 0.000000540 -0.000000013 28 6 -0.000000167 0.000000721 0.000000574 29 6 0.000000208 0.000001105 0.000000190 30 6 0.000000275 0.000001012 0.000000334 31 6 -0.000000068 0.000000783 0.000000722 32 1 0.000000492 -0.000000565 0.000000520 33 1 0.000000545 0.000000271 0.000000745 34 1 -0.000000205 -0.000000111 0.000000209 35 1 -0.000000010 0.000000706 0.000000096 36 1 -0.000000055 -0.000000207 -0.000000155 37 1 -0.000000126 -0.000000710 -0.000000315 38 1 -0.000000146 -0.000001262 -0.000000542 39 1 -0.000000474 -0.000000983 -0.000000657 40 1 -0.000000384 -0.000000473 -0.000000534 41 1 -0.000000070 0.000000401 -0.000000116 42 1 0.000000155 0.000001179 0.000000429 43 1 0.000000268 0.000001206 0.000000614 44 1 0.000000314 0.000000428 0.000000353 45 1 0.000000349 -0.000000029 0.000000407 46 1 -0.000000387 0.000000486 -0.000000383 47 1 -0.000000436 0.000000642 -0.000000305 48 1 -0.000000214 0.000000861 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001637 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000698 RMS 0.000000130 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -4.55D-12 DEPred=-4.71D-11 R= 9.66D-02 Trust test= 9.66D-02 RLast= 1.04D-04 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00197 0.00293 0.00330 0.00409 0.00747 Eigenvalues --- 0.00950 0.00965 0.01281 0.01350 0.01633 Eigenvalues --- 0.01803 0.01891 0.02046 0.02072 0.02078 Eigenvalues --- 0.02139 0.02147 0.02174 0.02184 0.02186 Eigenvalues --- 0.02193 0.02210 0.02217 0.02219 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02289 0.02434 Eigenvalues --- 0.02442 0.02499 0.03163 0.04543 0.04686 Eigenvalues --- 0.04898 0.05109 0.05431 0.05491 0.05559 Eigenvalues --- 0.05620 0.05910 0.06447 0.06637 0.07054 Eigenvalues --- 0.07372 0.08518 0.08571 0.09723 0.12692 Eigenvalues --- 0.15160 0.15439 0.15707 0.15865 0.15949 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16018 0.16032 0.16167 0.16785 0.18177 Eigenvalues --- 0.19040 0.19459 0.20548 0.21953 0.22226 Eigenvalues --- 0.22258 0.22915 0.23223 0.23378 0.23892 Eigenvalues --- 0.24234 0.24470 0.24668 0.24977 0.24993 Eigenvalues --- 0.25068 0.25096 0.25734 0.25940 0.26787 Eigenvalues --- 0.27551 0.28367 0.29472 0.29738 0.30824 Eigenvalues --- 0.32054 0.33630 0.34374 0.34478 0.34546 Eigenvalues --- 0.34622 0.34670 0.34713 0.34811 0.35332 Eigenvalues --- 0.35419 0.35455 0.35482 0.35488 0.35504 Eigenvalues --- 0.35661 0.35848 0.35972 0.36403 0.36534 Eigenvalues --- 0.39987 0.40404 0.41030 0.41778 0.42425 Eigenvalues --- 0.43010 0.43862 0.45489 0.45964 0.46792 Eigenvalues --- 0.46908 0.46929 0.47221 0.47661 0.47751 Eigenvalues --- 0.48053 0.48244 0.50457 0.51732 0.52370 Eigenvalues --- 0.52473 0.54135 0.54543 0.56541 0.59586 Eigenvalues --- 0.63221 0.68059 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.81452957D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96571636D-03 Quartic linear search produced a step of -0.53562. Iteration 1 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 -0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 -0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 -0.00000 0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 -0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 -0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 -0.00000 0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 -0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 -0.00000 0.00000 -0.00000 2.19657 R16 2.04438 0.00000 -0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 0.00000 2.04312 R18 2.93357 -0.00000 -0.00000 0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 -0.00000 0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 0.00000 -0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 -0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 -0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 0.00000 2.04204 R31 2.77572 -0.00000 -0.00000 0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64995 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 0.00000 2.64734 R40 2.61849 0.00000 -0.00000 0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R50 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 -0.00000 0.00000 -0.00000 1.85710 A3 1.91395 0.00000 -0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 0.00000 2.11081 A5 2.25783 -0.00000 -0.00000 0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 -0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 -0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 -0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 -0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 -0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 -0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 -0.00000 0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 -0.00000 0.00000 1.96614 A16 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 0.00000 1.85845 A18 1.92895 -0.00000 -0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.89566 0.00000 -0.00000 0.00000 0.00000 1.89566 A21 1.91751 0.00000 0.00000 -0.00000 0.00000 1.91752 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 0.00000 1.87181 A24 1.90798 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A25 1.91371 -0.00000 -0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A27 1.94573 0.00000 -0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 -0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 -0.00000 0.00000 -0.00000 1.88482 A30 1.91090 0.00000 0.00000 -0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 -0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 -0.00000 0.00000 1.92647 A35 1.93069 -0.00000 -0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 0.00000 1.89673 A37 1.89581 0.00000 -0.00000 0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 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Maximum Force 0.000001 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=-2.017825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964153 7.975517 6.693344 2 9 0 -1.999297 10.813150 2.800568 3 9 0 2.382602 9.366921 -0.039966 4 8 0 1.081471 8.427445 4.474812 5 7 0 1.112726 11.201105 5.092214 6 7 0 2.117576 10.929005 5.949307 7 7 0 2.699226 12.613269 4.557553 8 7 0 -0.488850 7.381086 6.490147 9 7 0 3.764185 4.213651 11.972961 10 6 0 3.042221 11.800580 5.588991 11 6 0 1.476781 12.202170 4.271333 12 6 0 -0.110679 10.433581 5.114465 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341257 4.377536 15 6 0 -1.363537 7.116942 3.455186 16 6 0 -1.474796 7.893206 5.807154 17 6 0 -2.183723 7.277507 8.049438 18 6 0 -0.864191 7.032594 7.768887 19 6 0 2.979999 4.694091 11.262086 20 6 0 0.123379 6.438856 8.679760 21 6 0 -0.114972 6.362658 10.059542 22 6 0 0.815629 5.789178 10.909372 23 6 0 2.015265 5.284091 10.388636 24 6 0 2.268874 5.361883 9.013069 25 6 0 1.328583 5.934710 8.171801 26 6 0 0.066465 9.647616 2.732749 27 6 0 1.182925 9.292712 1.975279 28 6 0 1.296069 9.724359 0.662988 29 6 0 0.330579 10.509362 0.053113 30 6 0 -0.787957 10.870535 0.796548 31 6 0 -0.899100 10.438704 2.107759 32 1 0 3.996892 11.854806 6.094993 33 1 0 0.828060 12.596910 3.501738 34 1 0 0.904311 7.985728 5.327960 35 1 0 -2.211720 8.974566 4.140772 36 1 0 -2.733757 7.069945 8.956123 37 1 0 -1.028757 6.770080 10.479515 38 1 0 0.624114 5.737102 11.975690 39 1 0 3.197492 4.971175 8.610940 40 1 0 1.519657 5.988907 7.105914 41 1 0 1.957304 8.680206 2.419940 42 1 0 0.453414 10.828093 -0.975813 43 1 0 -1.575996 11.482674 0.371982 44 1 0 -0.940589 11.085158 4.835916 45 1 0 -0.253861 10.109008 6.146636 46 1 0 -0.481160 6.499093 3.637240 47 1 0 -2.256671 6.513191 3.635040 48 1 0 -1.363559 7.424954 2.406744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912923 0.000000 3 F 8.709837 5.418602 0.000000 4 O 4.636075 4.240968 4.791532 0.000000 5 N 5.439575 3.884178 5.596078 2.841717 0.000000 6 N 5.924579 5.184267 6.195299 3.083092 1.348469 7 N 7.625235 5.329498 5.637039 4.488330 2.190217 8 N 2.553774 5.260561 7.404805 2.760860 4.371705 9 N 9.343261 12.684790 13.144405 9.009731 10.158712 10 C 7.206055 5.845274 6.167896 4.057583 2.080651 11 C 6.591860 4.021895 5.238935 3.800819 1.344810 12 C 4.083779 3.010826 5.824291 2.419702 1.444406 13 C 4.031167 2.882523 4.878520 1.402078 2.494653 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712787 3.807186 5.595717 2.955523 5.048973 16 C 1.735019 4.223829 7.158223 2.931730 4.260118 17 C 1.713265 6.331304 9.521314 4.976123 5.916618 18 C 2.540814 6.345491 8.773193 4.072117 5.333785 19 C 8.183770 11.568646 12.244534 7.975552 9.159436 20 C 3.979953 7.629226 9.471603 4.749106 6.043865 21 C 4.695789 8.720680 10.828829 6.073223 7.042170 22 C 6.069738 9.945693 11.625130 6.959503 7.950883 23 C 6.759701 10.211071 11.205363 6.762097 7.992353 24 C 6.292596 9.302083 9.900035 5.603871 7.127853 25 C 4.977781 7.982738 8.962374 4.465705 6.104537 26 C 5.259931 2.372855 3.623704 2.356658 3.012486 27 C 6.418208 3.622067 2.346475 2.647007 3.655432 28 C 7.587696 4.076046 1.342557 4.032126 4.672520 29 C 7.833792 3.615124 2.350454 4.944658 5.146145 30 C 6.920200 2.342378 3.607361 4.795110 4.708994 31 C 5.599940 1.353007 4.065834 3.683852 3.679086 32 H 7.991436 6.920445 6.814192 4.782413 3.122707 33 H 6.776761 3.415755 5.039156 4.289001 2.135163 34 H 4.102364 4.776291 5.736520 0.976914 3.230737 35 H 2.842513 2.285095 6.224171 3.355001 4.112744 36 H 2.448124 7.241676 10.601077 6.039943 6.840446 37 H 4.419720 8.732387 11.359596 6.576958 7.296776 38 H 6.766782 10.808858 12.674536 7.981873 8.802063 39 H 7.118224 9.741443 9.737803 5.790588 7.452497 40 H 4.921522 7.361546 7.951054 3.614025 5.602463 41 H 6.555861 4.510989 2.589129 2.247993 3.769522 42 H 8.867521 4.503007 2.594725 5.988896 6.115128 43 H 7.361165 2.554501 4.507395 5.764526 5.439586 44 H 4.149062 2.310301 6.145744 3.358953 2.072496 45 H 3.492328 3.839080 6.765772 2.721353 2.042558 46 H 4.205336 4.649285 5.472423 2.619519 5.173620 47 H 3.462969 4.387737 6.570563 3.938626 5.954220 48 H 4.608683 3.469745 4.877638 3.355602 5.253861 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435503 6.424522 0.000000 9 N 9.170153 11.255044 7.627726 0.000000 10 C 1.320773 1.357193 5.728217 9.941720 0.000000 11 C 2.201628 1.321097 5.659478 11.329772 2.085210 12 C 2.430540 3.599550 3.369456 10.036985 3.469098 13 C 3.295074 4.407248 2.966597 10.004529 4.286279 14 C 4.605032 5.890385 2.475974 10.045155 5.722375 15 C 5.733290 6.923212 3.169517 10.357371 6.774975 16 C 4.705466 6.423625 1.304161 8.888376 5.976505 17 C 6.020395 8.031613 2.305366 7.756215 7.336381 18 C 5.232955 7.358977 1.377499 6.858757 6.538019 19 C 8.236719 10.379932 6.482612 1.162374 9.093408 20 C 5.620821 7.858177 2.461103 5.390008 6.842556 21 C 6.536805 8.789866 3.730625 4.829831 7.715225 22 C 7.260518 9.511139 4.874976 3.508204 8.330733 23 C 7.182141 9.390750 5.085882 2.591264 8.158177 24 C 6.356286 8.521703 4.248218 3.509324 7.333430 25 C 5.523130 7.716515 2.867582 4.831462 6.634448 26 C 4.024334 4.365369 4.423072 11.339428 4.652795 27 C 4.398174 4.471400 5.180075 11.507103 4.775490 28 C 5.483723 5.047998 6.529367 12.820881 5.623632 29 C 6.175319 5.506986 7.203678 13.910730 6.298110 30 C 5.915781 5.416893 6.684519 13.782174 6.205059 31 C 4.908994 4.866023 5.359352 12.562632 5.432099 32 H 2.100039 2.150098 6.347613 9.643232 1.081838 33 H 3.230380 2.148552 6.153832 12.274424 3.145358 34 H 3.243603 5.022886 1.912372 8.158645 4.380855 35 H 5.082660 6.126276 3.320696 10.941707 6.139022 36 H 6.889754 8.921500 3.349247 7.712521 8.190141 37 H 6.907883 9.116488 4.071841 5.633650 8.111474 38 H 8.093428 10.325528 5.833743 3.490123 9.132521 39 H 6.614095 8.664862 4.888205 3.492587 7.469743 40 H 5.108797 7.194978 2.520205 5.646024 6.196354 41 H 4.187985 4.537491 4.923207 10.699306 4.577845 42 H 7.122984 6.232870 8.277093 14.912504 7.123503 43 H 6.712345 6.088905 7.445592 14.694861 6.974680 44 H 3.258281 3.957381 4.081752 10.967677 4.116033 45 H 2.516951 4.185359 2.759489 9.211188 3.746537 46 H 5.632335 6.953056 2.986142 9.629665 6.658026 47 H 6.632441 7.913464 3.468439 10.538478 7.736450 48 H 6.078357 6.931870 4.176268 11.318955 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444054 2.965491 2.519206 1.503191 2.479257 17 C 7.205947 4.782508 4.812233 3.912268 4.669650 18 C 6.666149 4.379548 4.264950 3.667700 4.343325 19 C 10.368296 8.960317 8.921258 8.914421 9.256576 20 C 7.381173 5.359472 5.277395 4.930074 5.474202 21 C 8.374781 6.405171 6.524083 6.142541 6.763533 22 C 9.253494 7.483947 7.589940 7.340131 7.878871 23 C 9.250469 7.671620 7.622055 7.537870 7.927697 24 C 8.360682 6.825211 6.589773 6.593716 6.867656 25 C 7.383541 5.626599 5.334358 5.232072 5.558025 26 C 3.298784 2.514297 1.523581 2.534667 2.995184 27 C 3.717952 3.581827 2.532475 3.619809 3.661771 28 C 4.380908 4.722031 3.806855 4.766993 4.654943 29 C 4.687510 5.081115 4.350621 5.121825 5.094374 30 C 4.356193 4.392498 3.848308 4.420306 4.635635 31 C 3.665470 3.108362 2.562038 3.123536 3.614604 32 H 3.130073 4.455721 5.211910 6.626280 7.625624 33 H 1.081173 2.856941 3.581292 4.861191 5.902144 34 H 4.384355 2.658527 1.921932 2.474186 3.066790 35 H 4.903010 2.737001 2.167597 1.093569 2.154115 36 H 8.125000 5.740463 5.871531 4.948571 5.669216 37 H 8.621302 6.561087 6.817586 6.309308 7.040851 38 H 10.093625 8.347050 8.552866 8.271604 8.857410 39 H 8.606994 7.280605 6.930205 7.069581 7.210347 40 H 6.829446 5.136048 4.615334 4.607085 4.786762 41 H 4.007841 3.822478 2.724037 3.860047 3.813596 42 H 5.519774 6.129056 5.434472 6.172761 6.058688 43 H 5.004203 5.073351 4.697585 5.095394 5.348916 44 H 2.722159 1.091281 2.188260 2.812212 4.222800 45 H 3.300487 1.091433 2.176447 2.731489 4.174655 46 H 6.063060 4.218962 2.781838 2.168026 1.092461 47 H 6.834326 4.707806 3.511238 2.170524 1.092955 48 H 5.862254 4.237133 2.826769 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719587 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798744 24 C 5.540808 4.942046 3.762361 2.451474 2.423657 25 C 4.157667 3.762229 2.485145 3.717011 1.401678 26 C 3.860751 6.240828 5.750403 10.284731 6.757685 27 C 4.868815 7.231236 6.547114 10.517680 7.363233 28 C 6.123174 8.523830 7.899754 11.852430 8.742903 29 C 6.573632 8.983753 8.546845 12.902631 9.541016 30 C 5.868766 8.213552 7.959216 12.722950 9.089298 31 C 4.527307 6.851786 6.606903 11.482582 7.761149 32 H 6.761397 7.935460 7.048813 8.888688 7.142663 33 H 5.722142 7.618954 7.213451 11.283102 8.076516 34 H 2.428649 4.176598 3.161358 7.096282 3.773226 35 H 2.118779 4.261275 4.330163 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826108 2.738011 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183022 5.881490 4.632037 2.674444 3.407197 40 H 3.778873 4.033082 2.685432 4.591613 2.151519 41 H 4.885888 7.127897 6.267910 9.752875 6.897266 42 H 7.638075 10.050687 9.623495 13.920337 10.611522 43 H 6.514262 8.774741 8.661644 13.617500 9.866465 44 H 3.378940 5.135203 5.003142 9.874838 6.123339 45 H 2.552589 3.919493 3.531079 8.120776 4.475382 46 H 2.763945 4.792926 4.183520 8.565975 5.078986 47 H 2.689582 4.480670 4.392888 9.428874 5.578473 48 H 3.434301 5.703894 5.399619 10.234314 6.521817 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414655 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072263 9.025008 7.915840 6.705363 27 C 8.696267 9.603524 9.356624 8.133953 7.049417 28 C 10.079053 10.986576 10.715477 9.471082 8.410991 29 C 10.840770 11.847944 11.703190 10.513531 9.372116 30 C 10.323610 11.430700 11.448780 10.353776 9.123403 31 C 8.969942 10.100830 10.180200 9.137476 7.875350 32 H 7.923937 8.372008 8.095462 7.325248 6.817664 33 H 9.097253 10.060736 10.115144 9.208492 8.151375 34 H 5.105014 5.998738 5.843245 4.725106 3.531872 35 H 6.800754 8.070036 8.397786 7.540987 6.166333 36 H 2.928450 4.248963 5.272056 5.286495 4.290282 37 H 1.085068 2.132769 3.388582 3.873997 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873616 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873221 3.393914 2.142831 1.084233 41 H 8.247963 9.040571 8.662394 7.387672 6.404448 42 H 11.918147 12.914313 12.740723 11.530529 10.411050 43 H 11.054319 12.213613 12.314744 11.265677 10.002682 44 H 7.090129 8.247337 8.556994 7.778505 6.542506 45 H 5.418973 6.518312 6.813466 6.092275 4.902059 46 H 6.434180 7.420886 7.299980 6.144548 4.914869 47 H 6.773755 7.929636 8.085244 7.122447 5.811272 48 H 7.826414 8.928567 8.928065 7.816288 6.534856 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623578 5.608456 6.429613 7.194191 7.206739 33 H 3.141609 3.657011 4.065597 4.061816 3.593039 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294930 8.307422 9.594868 10.024137 9.209196 37 H 8.336192 9.142059 10.511745 11.159744 10.518154 38 H 10.051619 10.628399 12.013616 12.845562 12.382217 39 H 8.137909 8.171057 9.454000 10.589009 10.571234 40 H 5.884088 6.111623 7.450832 8.461113 8.304426 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739343 3.988160 4.926230 4.982230 4.047945 45 H 3.459786 4.486749 5.711448 6.134564 5.430343 46 H 3.321324 3.651794 4.733610 5.439407 5.222372 47 H 4.004461 4.723491 5.636192 5.957638 5.403759 48 H 2.662982 3.187359 3.924484 4.233587 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095821 4.161392 0.000000 34 H 4.431599 5.012201 4.960231 0.000000 35 H 2.828394 7.117698 4.771792 3.478054 0.000000 36 H 7.849496 8.739713 8.543079 5.218981 5.204585 37 H 9.141220 8.386633 9.278420 5.634986 6.814604 38 H 11.036363 9.131513 10.904422 7.023329 8.939187 39 H 9.432248 7.372477 9.479979 5.012402 8.078931 40 H 7.115661 6.447281 7.558710 2.743550 5.624003 41 H 3.368800 5.267259 4.217351 3.169807 4.519809 42 H 3.389592 7.975379 4.828823 6.929639 6.059533 43 H 2.135646 7.996774 4.100777 6.553034 4.571490 44 H 2.804009 5.153286 2.682078 3.640361 2.559999 45 H 4.103360 4.595582 3.788891 2.553412 3.023849 46 H 4.246707 7.401159 6.238252 2.643510 3.062083 47 H 4.425521 8.584362 6.822387 3.876357 2.513196 48 H 3.063952 7.871544 5.722878 3.740481 2.475385 36 37 38 39 40 36 H 0.000000 37 H 2.306007 0.000000 38 H 4.708455 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762714 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804652 10.087201 7.322805 5.421530 42 H 11.087158 12.242909 13.917211 11.564570 9.479921 43 H 9.721114 11.165582 13.133854 11.535434 9.225529 44 H 6.026067 7.104779 9.056841 8.291883 6.097334 45 H 4.824832 5.524739 7.339092 6.661979 4.587027 46 H 5.804358 6.869499 8.445828 6.372182 4.036739 47 H 5.371360 6.958491 8.858198 7.542234 5.155821 48 H 6.700585 8.106206 9.917884 8.081848 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474206 5.982100 4.526418 0.000000 45 H 4.562783 7.193511 6.081252 1.772696 0.000000 46 H 3.490728 6.394836 6.057776 4.762341 4.402297 47 H 4.891831 6.871893 5.983864 4.906838 4.821749 48 H 3.550206 5.130735 4.544280 4.413261 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831065915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000051 0.000004 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3506 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3115 1481. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000132 0.000000193 -0.000000061 2 9 0.000000194 0.000000811 0.000000548 3 9 -0.000000006 0.000000744 0.000000094 4 8 0.000000067 0.000000093 -0.000000066 5 7 0.000000477 -0.000000056 0.000000317 6 7 0.000000249 -0.000000226 0.000000453 7 7 0.000000620 -0.000000113 0.000000776 8 7 -0.000000309 -0.000000116 -0.000000333 9 7 -0.000000510 -0.000001643 -0.000000952 10 6 0.000000469 -0.000000393 0.000000524 11 6 0.000000428 -0.000000034 0.000000773 12 6 0.000000100 0.000000100 0.000000382 13 6 -0.000000200 0.000000365 -0.000000026 14 6 0.000000059 0.000000469 -0.000000041 15 6 -0.000000198 0.000000614 -0.000000226 16 6 0.000000252 0.000000176 0.000000074 17 6 -0.000000107 -0.000000120 -0.000000063 18 6 -0.000000113 -0.000000211 -0.000000346 19 6 -0.000000289 -0.000001499 -0.000000648 20 6 -0.000000176 -0.000000613 -0.000000360 21 6 -0.000000214 -0.000000846 -0.000000437 22 6 -0.000000227 -0.000001101 -0.000000577 23 6 -0.000000320 -0.000001148 -0.000000700 24 6 -0.000000356 -0.000000921 -0.000000541 25 6 -0.000000350 -0.000000536 -0.000000509 26 6 0.000000066 0.000000519 0.000000290 27 6 0.000000016 0.000000534 0.000000100 28 6 -0.000000015 0.000000774 0.000000280 29 6 0.000000170 0.000001008 0.000000349 30 6 0.000000256 0.000001015 0.000000398 31 6 0.000000291 0.000000746 0.000000420 32 1 0.000000469 -0.000000605 0.000000513 33 1 0.000000517 0.000000270 0.000000685 34 1 -0.000000091 -0.000000144 -0.000000029 35 1 -0.000000025 0.000000588 0.000000168 36 1 -0.000000116 -0.000000199 -0.000000191 37 1 -0.000000139 -0.000000759 -0.000000297 38 1 -0.000000216 -0.000001266 -0.000000525 39 1 -0.000000414 -0.000000967 -0.000000732 40 1 -0.000000312 -0.000000441 -0.000000521 41 1 -0.000000036 0.000000340 -0.000000033 42 1 0.000000154 0.000001174 0.000000448 43 1 0.000000275 0.000001208 0.000000609 44 1 0.000000304 0.000000344 0.000000535 45 1 0.000000348 -0.000000102 0.000000308 46 1 -0.000000355 0.000000453 -0.000000341 47 1 -0.000000352 0.000000697 -0.000000326 48 1 -0.000000204 0.000000824 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001643 RMS 0.000000511 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 0.000000041 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -5.00D-11 DEPred=-2.02D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 1.24D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00194 0.00304 0.00329 0.00411 0.00734 Eigenvalues --- 0.00944 0.00969 0.01256 0.01369 0.01632 Eigenvalues --- 0.01803 0.01889 0.02045 0.02073 0.02078 Eigenvalues --- 0.02138 0.02145 0.02172 0.02184 0.02186 Eigenvalues --- 0.02193 0.02211 0.02217 0.02219 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02289 0.02425 Eigenvalues --- 0.02445 0.02499 0.03163 0.04547 0.04692 Eigenvalues --- 0.04867 0.05082 0.05446 0.05540 0.05606 Eigenvalues --- 0.05621 0.05893 0.06349 0.06628 0.07060 Eigenvalues --- 0.07384 0.08498 0.08569 0.09714 0.12696 Eigenvalues --- 0.15126 0.15434 0.15664 0.15854 0.15948 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16018 0.16033 0.16154 0.16785 0.18088 Eigenvalues --- 0.19001 0.19358 0.20545 0.21898 0.22178 Eigenvalues --- 0.22225 0.22916 0.23175 0.23366 0.23899 Eigenvalues --- 0.24212 0.24483 0.24669 0.24973 0.24994 Eigenvalues --- 0.25049 0.25082 0.25734 0.25908 0.26758 Eigenvalues --- 0.27562 0.28371 0.29491 0.29778 0.30831 Eigenvalues --- 0.32088 0.33591 0.34396 0.34476 0.34552 Eigenvalues --- 0.34627 0.34652 0.34720 0.34808 0.35332 Eigenvalues --- 0.35419 0.35455 0.35474 0.35488 0.35500 Eigenvalues --- 0.35660 0.35851 0.35970 0.36428 0.36527 Eigenvalues --- 0.39967 0.40372 0.41014 0.41778 0.42422 Eigenvalues --- 0.43008 0.43952 0.45490 0.45887 0.46791 Eigenvalues --- 0.46882 0.46936 0.47215 0.47666 0.47699 Eigenvalues --- 0.48065 0.48268 0.50021 0.51722 0.52326 Eigenvalues --- 0.52470 0.54201 0.54478 0.56555 0.59579 Eigenvalues --- 0.63358 0.68048 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.38739853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94457745D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 -0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 0.00000 0.00000 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0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.952124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975540 6.693355 2 9 0 -1.999296 10.813153 2.800567 3 9 0 2.382593 9.366900 -0.039971 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112731 11.201112 5.092207 6 7 0 2.117571 10.929025 5.949315 7 7 0 2.699240 12.613263 4.557536 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764182 4.213631 11.972955 10 6 0 3.042222 11.800592 5.588993 11 6 0 1.476797 12.202161 4.271310 12 6 0 -0.110676 10.433590 5.114461 13 6 0 -0.055620 9.193681 4.182003 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363540 7.116947 3.455196 16 6 0 -1.474794 7.893219 5.807162 17 6 0 -2.183720 7.277524 8.049447 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979997 4.694075 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114995 6.362606 10.059539 22 6 0 0.815606 5.789121 10.909366 23 6 0 2.015264 5.284081 10.388634 24 6 0 2.268894 5.361925 9.013074 25 6 0 1.328603 5.934757 8.171809 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296062 9.724344 0.662984 29 6 0 0.330573 10.509347 0.053107 30 6 0 -0.787960 10.870526 0.796543 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996887 11.854825 6.095004 33 1 0 0.828085 12.596887 3.501701 34 1 0 0.904310 7.985733 5.327961 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733753 7.069970 8.956134 37 1 0 -1.028797 6.769988 10.479511 38 1 0 0.624073 5.737004 11.975679 39 1 0 3.197528 4.971253 8.610948 40 1 0 1.519695 5.988994 7.105928 41 1 0 1.957299 8.680198 2.419938 42 1 0 0.453406 10.828072 -0.975820 43 1 0 -1.575999 11.482665 0.371977 44 1 0 -0.940586 11.085168 4.835912 45 1 0 -0.253855 10.109021 6.146634 46 1 0 -0.481166 6.499095 3.637254 47 1 0 -2.256677 6.513200 3.635051 48 1 0 -1.363559 7.424955 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884178 5.596082 2.841714 0.000000 6 N 5.924570 5.184267 6.195323 3.083103 1.348469 7 N 7.625231 5.329500 5.637040 4.488322 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371712 9 N 9.343262 12.684796 13.144404 9.009734 10.158729 10 C 7.206047 5.845276 6.167918 4.057587 2.080651 11 C 6.591860 4.021896 5.238923 3.800806 1.344810 12 C 4.083775 3.010823 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874956 2.437150 3.842579 15 C 3.712789 3.807185 5.595713 2.955525 5.048973 16 C 1.735019 4.223829 7.158221 2.931730 4.260118 17 C 1.713265 6.331305 9.521312 4.976123 5.916621 18 C 2.540814 6.345493 8.773192 4.072118 5.333792 19 C 8.183772 11.568651 12.244533 7.975555 9.159452 20 C 3.979953 7.629230 9.471603 4.749109 6.043877 21 C 4.695788 8.720701 10.828843 6.073241 7.042219 22 C 6.069737 9.945712 11.625143 6.959520 7.950929 23 C 6.759702 10.211076 11.205363 6.762100 7.992369 24 C 6.292599 9.302073 9.900019 5.603857 7.127834 25 C 4.977784 7.982725 8.962357 4.465687 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655435 28 C 7.587693 4.076046 1.342557 4.032126 4.672523 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342379 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991426 6.920448 6.814224 4.782422 3.122707 33 H 6.776764 3.415754 5.039122 4.288980 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285095 6.224170 3.355001 4.112744 36 H 2.448122 7.241674 10.601075 6.039943 6.840446 37 H 4.419718 8.732423 11.359623 6.576989 7.296852 38 H 6.766780 10.808886 12.674557 7.981897 8.802128 39 H 7.118226 9.741421 9.737774 5.790561 7.452453 40 H 4.921527 7.361517 7.951020 3.613982 5.602398 41 H 6.555858 4.510988 2.589129 2.247994 3.769525 42 H 8.867518 4.503007 2.594726 5.988896 6.115131 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149058 2.310300 6.145747 3.358953 2.072497 45 H 3.492325 3.839079 6.765773 2.721350 2.042557 46 H 4.205335 4.649286 5.472423 2.619524 5.173622 47 H 3.462972 4.387733 6.570557 3.938629 5.954220 48 H 4.608686 3.469746 4.877629 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170174 11.255059 7.627726 0.000000 10 C 1.320773 1.357193 5.728222 9.941739 0.000000 11 C 2.201628 1.321097 5.659481 11.329787 2.085211 12 C 2.430539 3.599551 3.369464 10.037000 3.469098 13 C 3.295083 4.407246 2.966600 10.004535 4.286284 14 C 4.605036 5.890384 2.475974 10.045155 5.722377 15 C 5.733298 6.923209 3.169513 10.357364 6.774980 16 C 4.705466 6.423623 1.304161 8.888376 5.976504 17 C 6.020392 8.031615 2.305366 7.756217 7.336378 18 C 5.232960 7.358981 1.377499 6.858758 6.538022 19 C 8.236739 10.379946 6.482612 1.162374 9.093425 20 C 5.620832 7.858187 2.461103 5.390008 6.842566 21 C 6.536855 8.789918 3.730631 4.829831 7.715277 22 C 7.260567 9.511190 4.874980 3.508204 8.330784 23 C 7.182159 9.390763 5.085882 2.591264 8.158193 24 C 6.356266 8.521673 4.248214 3.509325 7.333403 25 C 5.523103 7.716480 2.867576 4.831462 6.634414 26 C 4.024346 4.365368 4.423073 11.339432 4.652804 27 C 4.398193 4.471399 5.180075 11.507105 4.775506 28 C 5.483743 5.048000 6.529367 12.820882 5.623651 29 C 6.175335 5.506989 7.203678 13.910732 6.298126 30 C 5.915792 5.416896 6.684519 13.782178 6.205070 31 C 4.909002 4.866025 5.359353 12.562637 5.432106 32 H 2.100039 2.150098 6.347619 9.643252 1.081838 33 H 3.230380 2.148553 6.153834 12.274437 3.145358 34 H 3.243617 5.022884 1.912373 8.158649 4.380862 35 H 5.082661 6.126277 3.320697 10.941708 6.139024 36 H 6.889747 8.921500 3.349247 7.712526 8.190135 37 H 6.907959 9.116573 4.071851 5.633648 8.111556 38 H 8.093496 10.325604 5.833749 3.490123 9.132596 39 H 6.614049 8.664799 4.888198 3.492589 7.469685 40 H 5.108730 7.194899 2.520192 5.646024 6.196277 41 H 4.188008 4.537489 4.923206 10.699307 4.577862 42 H 7.123001 6.232874 8.277093 14.912507 7.123520 43 H 6.712352 6.088910 7.445593 14.694865 6.974690 44 H 3.258278 3.957386 4.081759 10.967691 4.116033 45 H 2.516943 4.185359 2.759497 9.211203 3.746532 46 H 5.632348 6.953054 2.986136 9.629654 6.658034 47 H 6.632449 7.913461 3.468437 10.538472 7.736455 48 H 6.078365 6.931864 4.176265 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559634 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205952 4.782510 4.812233 3.912267 4.669649 18 C 6.666156 4.379556 4.264953 3.667700 4.343322 19 C 10.368310 8.960331 8.921263 8.914421 9.256570 20 C 7.381183 5.359483 5.277399 4.930074 5.474197 21 C 8.374831 6.405211 6.524105 6.142548 6.763523 22 C 9.253542 7.483984 7.589959 7.340136 7.878861 23 C 9.250482 7.671634 7.622060 7.537870 7.927690 24 C 8.360656 6.825198 6.589762 6.593711 6.867655 25 C 7.383509 5.626580 5.334343 5.232066 5.558025 26 C 3.298776 2.514298 1.523581 2.534666 2.995182 27 C 3.717940 3.581828 2.532475 3.619807 3.661767 28 C 4.380897 4.722033 3.806855 4.766991 4.654939 29 C 4.687503 5.081116 4.350621 5.121823 5.094370 30 C 4.356188 4.392498 3.848307 4.420305 4.635632 31 C 3.665466 3.108361 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211917 6.626284 7.625632 33 H 1.081173 2.856942 3.581278 4.861184 5.902129 34 H 4.384349 2.658531 1.921933 2.474184 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154114 36 H 8.125004 5.740464 5.871530 4.948571 5.669215 37 H 8.621383 6.561150 6.817622 6.309321 7.040840 38 H 10.093696 8.347101 8.552894 8.271612 8.857397 39 H 8.606939 7.280574 6.930182 7.069571 7.210348 40 H 6.829374 5.135999 4.615298 4.607072 4.786770 41 H 4.007828 3.822481 2.724038 3.860045 3.813593 42 H 5.519767 6.129056 5.434472 6.172759 6.058684 43 H 5.004201 5.073350 4.697584 5.095393 5.348913 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218964 2.781841 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026082 2.501450 3.716056 1.402290 22 C 5.975420 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284734 6.757688 27 C 4.868813 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573630 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851786 6.606905 11.482586 7.761153 32 H 6.761396 7.935455 7.048816 8.888706 7.142672 33 H 5.722141 7.618962 7.213458 11.283114 8.076526 34 H 2.428647 4.176598 3.161360 7.096286 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673443 3.406810 39 H 6.183016 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033091 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897267 42 H 7.638073 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135206 5.003149 9.874852 6.123350 45 H 2.552589 3.919496 3.531088 8.120791 4.475394 46 H 2.763942 4.792921 4.183513 8.565964 5.078977 47 H 2.689583 4.480670 4.392886 9.428868 5.578469 48 H 3.434301 5.703893 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031567 9.072280 9.025012 7.915827 6.705348 27 C 8.696284 9.603539 9.356625 8.133938 7.049401 28 C 10.079069 10.986591 10.715478 9.471067 8.410975 29 C 10.840787 11.847959 11.703192 10.513517 9.372100 30 C 10.323630 11.430717 11.448783 10.353764 9.123388 31 C 8.969962 10.100849 10.180204 9.137464 7.875336 32 H 7.923988 8.372061 8.095478 7.325220 6.817630 33 H 9.097302 10.060782 10.115156 9.208466 8.151344 34 H 5.105032 5.998754 5.843248 4.725094 3.531855 35 H 6.800763 8.070043 8.397788 7.540982 6.166327 36 H 2.928441 4.248958 5.272061 5.286506 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247978 9.040585 8.662395 7.387657 6.404430 42 H 11.918164 12.914328 12.740725 11.530515 10.411034 43 H 11.054339 12.213631 12.314748 11.265665 10.002669 44 H 7.090168 8.247373 8.557008 7.778493 6.542489 45 H 5.419016 6.518351 6.813480 6.092262 4.902039 46 H 6.434163 7.420869 7.299969 6.144544 4.914868 47 H 6.773738 7.929620 8.085239 7.122454 5.811282 48 H 7.826406 8.928557 8.928057 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429290 1.385766 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608479 6.429639 7.194213 7.206754 33 H 3.141587 3.656981 4.065565 4.061790 3.593021 34 H 3.193582 3.609195 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336226 9.142089 10.511774 11.159775 10.518188 38 H 10.051645 10.628422 12.013639 12.845587 12.382244 39 H 8.137884 8.171029 9.453972 10.588983 10.571209 40 H 5.884054 6.111587 7.450798 8.461080 8.304395 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047946 45 H 3.459785 4.486749 5.711448 6.134564 5.430343 46 H 3.321326 3.651794 4.733610 5.439407 5.222373 47 H 4.004458 4.723486 5.636186 5.957631 5.403753 48 H 2.662978 3.187352 3.924476 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012212 4.960220 0.000000 35 H 2.828394 7.117700 4.771790 3.478053 0.000000 36 H 7.849494 8.739704 8.543087 5.218981 5.204583 37 H 9.141255 8.386714 9.278502 5.635015 6.814619 38 H 11.036390 9.131591 10.904491 7.023351 8.939198 39 H 9.432224 7.372416 9.479924 5.012378 8.078921 40 H 7.115630 6.447204 7.558640 2.743507 5.623990 41 H 3.368800 5.267285 4.217320 3.169806 4.519808 42 H 3.389592 7.975403 4.828798 6.929637 6.059532 43 H 2.135646 7.996787 4.100766 6.553033 4.571490 44 H 2.804010 5.153284 2.682091 3.640365 2.560000 45 H 4.103359 4.595575 3.788897 2.553414 3.023849 46 H 4.246708 7.401172 6.238236 2.643507 3.062083 47 H 4.425517 8.584369 6.822374 3.876356 2.513194 48 H 3.063949 7.871552 5.722857 3.740476 2.475386 36 37 38 39 40 36 H 0.000000 37 H 2.305980 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804680 10.087223 7.322776 5.421492 42 H 11.087156 12.242940 13.917236 11.564544 9.479890 43 H 9.721112 11.165616 13.133881 11.535410 9.225499 44 H 6.026067 7.104841 9.056892 8.291854 6.097290 45 H 4.824833 5.524807 7.339146 6.661948 4.586976 46 H 5.804354 6.869480 8.445808 6.372183 4.036749 47 H 5.371361 6.958466 8.858176 7.542248 5.155847 48 H 6.700584 8.106199 9.917873 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982102 4.526419 0.000000 45 H 4.562784 7.193511 6.081252 1.772697 0.000000 46 H 3.490728 6.394836 6.057777 4.762344 4.402298 47 H 4.891827 6.871885 5.983858 4.906837 4.821750 48 H 3.550198 5.130728 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829690009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000049 -0.000002 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1634 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2607 2515. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000172 0.000000215 -0.000000032 2 9 0.000000327 0.000000781 0.000000393 3 9 0.000000026 0.000000748 0.000000061 4 8 0.000000099 0.000000128 -0.000000305 5 7 0.000000421 0.000000010 0.000000258 6 7 0.000000402 -0.000000329 0.000000586 7 7 0.000000429 -0.000000111 0.000000638 8 7 -0.000000320 0.000000030 -0.000000170 9 7 -0.000000454 -0.000001650 -0.000000918 10 6 0.000000425 -0.000000529 0.000000521 11 6 0.000000405 0.000000076 0.000000825 12 6 0.000000290 0.000000008 0.000000324 13 6 0.000000027 0.000000518 0.000000126 14 6 -0.000000015 0.000000377 -0.000000033 15 6 -0.000000261 0.000000556 -0.000000181 16 6 0.000000050 0.000000110 -0.000000083 17 6 0.000000006 -0.000000046 -0.000000305 18 6 -0.000000101 -0.000000467 -0.000000048 19 6 -0.000000280 -0.000001554 -0.000000641 20 6 -0.000000220 -0.000000528 -0.000000389 21 6 -0.000000188 -0.000000801 -0.000000554 22 6 -0.000000167 -0.000001073 -0.000000554 23 6 -0.000000451 -0.000001065 -0.000000696 24 6 -0.000000439 -0.000000904 -0.000000719 25 6 -0.000000279 -0.000000652 -0.000000411 26 6 0.000000158 0.000000500 0.000000214 27 6 0.000000092 0.000000499 0.000000110 28 6 -0.000000015 0.000000737 0.000000320 29 6 0.000000176 0.000001037 0.000000300 30 6 0.000000198 0.000001027 0.000000469 31 6 -0.000000035 0.000000913 0.000000433 32 1 0.000000490 -0.000000608 0.000000532 33 1 0.000000542 0.000000290 0.000000747 34 1 -0.000000182 -0.000000130 0.000000169 35 1 0.000000031 0.000000621 0.000000163 36 1 -0.000000077 -0.000000238 -0.000000166 37 1 -0.000000116 -0.000000731 -0.000000284 38 1 -0.000000199 -0.000001250 -0.000000516 39 1 -0.000000420 -0.000000994 -0.000000697 40 1 -0.000000323 -0.000000496 -0.000000500 41 1 -0.000000067 0.000000363 -0.000000014 42 1 0.000000169 0.000001181 0.000000426 43 1 0.000000274 0.000001212 0.000000602 44 1 0.000000353 0.000000292 0.000000484 45 1 0.000000261 -0.000000034 0.000000357 46 1 -0.000000318 0.000000461 -0.000000368 47 1 -0.000000342 0.000000686 -0.000000324 48 1 -0.000000211 0.000000816 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001650 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000049 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= 6.82D-12 DEPred=-1.95D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00195 0.00292 0.00328 0.00402 0.00745 Eigenvalues --- 0.00948 0.00968 0.01260 0.01347 0.01632 Eigenvalues --- 0.01803 0.01893 0.02047 0.02074 0.02078 Eigenvalues --- 0.02139 0.02146 0.02172 0.02184 0.02186 Eigenvalues --- 0.02193 0.02210 0.02217 0.02219 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02291 0.02427 Eigenvalues --- 0.02445 0.02499 0.03163 0.04553 0.04694 Eigenvalues --- 0.04910 0.05076 0.05415 0.05535 0.05605 Eigenvalues --- 0.05618 0.05908 0.06381 0.06636 0.07042 Eigenvalues --- 0.07393 0.08495 0.08586 0.09720 0.12681 Eigenvalues --- 0.15042 0.15434 0.15687 0.15872 0.15949 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16016 0.16034 0.16140 0.16775 0.18158 Eigenvalues --- 0.19036 0.19318 0.20523 0.21919 0.22191 Eigenvalues --- 0.22258 0.22918 0.23178 0.23369 0.23897 Eigenvalues --- 0.24217 0.24513 0.24670 0.24960 0.24993 Eigenvalues --- 0.25050 0.25081 0.25749 0.25921 0.26730 Eigenvalues --- 0.27550 0.28395 0.29498 0.29761 0.30818 Eigenvalues --- 0.32108 0.33528 0.34419 0.34475 0.34555 Eigenvalues --- 0.34626 0.34672 0.34731 0.34804 0.35332 Eigenvalues --- 0.35419 0.35456 0.35468 0.35489 0.35498 Eigenvalues --- 0.35660 0.35849 0.35969 0.36447 0.36581 Eigenvalues --- 0.39968 0.40405 0.41038 0.41784 0.42421 Eigenvalues --- 0.43002 0.44029 0.45492 0.45898 0.46772 Eigenvalues --- 0.46864 0.46930 0.47249 0.47661 0.47679 Eigenvalues --- 0.48068 0.48290 0.49695 0.51784 0.52449 Eigenvalues --- 0.52589 0.54255 0.54430 0.56556 0.59580 Eigenvalues --- 0.63350 0.68114 1.26525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.45494667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95357292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 -0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00001 0.00001 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11044 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D12 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10776 D13 0.04406 -0.00000 0.00000 -0.00000 -0.00000 0.04406 D14 -1.56599 0.00000 0.00000 0.00001 0.00001 -1.56598 D15 2.57151 -0.00000 0.00000 0.00001 0.00001 2.57153 D16 0.53098 0.00000 0.00000 0.00001 0.00001 0.53099 D17 1.53438 0.00000 0.00000 0.00001 0.00001 1.53440 D18 -0.61130 0.00000 0.00000 0.00002 0.00002 -0.61128 D19 -2.65183 0.00000 0.00000 0.00002 0.00002 -2.65182 D20 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00289 -0.00000 0.00000 -0.00000 -0.00000 0.00289 D25 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D26 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01353 -0.00000 0.00000 -0.00000 -0.00000 0.01353 D29 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D30 0.92238 0.00000 0.00000 0.00001 0.00001 0.92239 D31 3.03908 -0.00000 0.00000 0.00001 0.00001 3.03909 D32 -1.13062 0.00000 0.00000 0.00001 0.00001 -1.13062 D33 3.05157 0.00000 0.00000 0.00001 0.00001 3.05158 D34 -1.11491 -0.00000 0.00000 0.00000 0.00000 -1.11490 D35 0.99857 0.00000 0.00000 0.00001 0.00001 0.99858 D36 -1.14310 0.00000 0.00000 0.00001 0.00001 -1.14310 D37 0.97360 -0.00000 0.00000 0.00000 0.00000 0.97361 D38 3.08708 0.00000 0.00000 0.00000 0.00000 3.08708 D39 -1.05210 -0.00000 0.00000 0.00000 0.00000 -1.05210 D40 1.07622 0.00000 0.00000 0.00000 0.00000 1.07622 D41 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D42 3.11992 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.03494 0.00000 0.00000 0.00000 0.00000 -1.03494 D44 1.02936 0.00000 0.00000 0.00000 0.00000 1.02936 D45 1.01390 0.00000 0.00000 0.00000 0.00000 1.01390 D46 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D47 -1.07667 -0.00000 0.00000 0.00000 0.00000 -1.07666 D48 -0.01302 -0.00000 0.00000 -0.00000 -0.00000 -0.01303 D49 -3.13868 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D50 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 D51 -1.05734 -0.00000 0.00000 -0.00000 -0.00000 -1.05734 D52 -2.11229 -0.00000 0.00000 -0.00000 -0.00000 -2.11229 D53 1.04524 -0.00000 0.00000 -0.00000 -0.00000 1.04524 D54 1.00649 -0.00000 0.00000 0.00000 0.00000 1.00649 D55 3.10172 0.00000 0.00000 0.00000 0.00000 3.10172 D56 -1.09032 0.00000 0.00000 0.00000 0.00000 -1.09031 D57 -1.13127 -0.00000 0.00000 0.00000 0.00000 -1.13127 D58 0.96397 0.00000 0.00000 0.00000 0.00000 0.96397 D59 3.05512 0.00000 0.00000 0.00000 0.00000 3.05512 D60 3.08606 -0.00000 0.00000 0.00000 0.00000 3.08606 D61 -1.10189 0.00000 0.00000 0.00000 0.00000 -1.10189 D62 0.98926 0.00000 0.00000 0.00000 0.00000 0.98926 D63 2.36268 -0.00000 0.00000 -0.00000 -0.00000 2.36268 D64 -0.80605 -0.00000 0.00000 0.00000 0.00000 -0.80605 D65 -1.77178 -0.00000 0.00000 -0.00000 -0.00000 -1.77178 D66 1.34267 0.00000 0.00000 0.00000 0.00000 1.34267 D67 0.30196 -0.00000 0.00000 -0.00000 -0.00000 0.30196 D68 -2.86678 0.00000 0.00000 0.00000 0.00000 -2.86677 D69 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13921 0.00000 0.00000 -0.00000 -0.00000 -3.13921 D71 3.10431 0.00000 0.00000 -0.00000 -0.00000 3.10431 D72 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D73 2.87551 -0.00000 0.00000 -0.00003 -0.00003 2.87547 D74 -0.26741 -0.00000 0.00000 -0.00003 -0.00003 -0.26745 D75 -0.28199 -0.00000 0.00000 -0.00003 -0.00003 -0.28202 D76 2.85828 -0.00000 0.00000 -0.00003 -0.00003 2.85825 D77 3.13017 0.00000 0.00000 -0.00000 -0.00000 3.13017 D78 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D79 -0.01011 0.00000 0.00000 -0.00000 -0.00000 -0.01011 D80 3.11295 -0.00000 0.00000 -0.00000 -0.00000 3.11295 D81 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13327 D82 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D83 0.00702 0.00000 0.00000 0.00000 0.00000 0.00703 D84 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D85 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D88 0.01521 0.00000 0.00000 0.00000 0.00000 0.01521 D89 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00679 0.00000 0.00000 0.00000 0.00000 0.00679 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D95 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D99 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D100 0.00471 0.00000 0.00000 -0.00000 -0.00000 0.00471 D101 -3.12631 0.00000 0.00000 0.00000 0.00000 -3.12630 D102 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 0.00000 0.00000 -0.00000 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-0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000023 0.000004 NO Predicted change in Energy=-1.035020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975534 6.693350 2 9 0 -1.999296 10.813148 2.800568 3 9 0 2.382602 9.366919 -0.039967 4 8 0 1.081472 8.427444 4.474812 5 7 0 1.112727 11.201108 5.092209 6 7 0 2.117576 10.929015 5.949304 7 7 0 2.699220 12.613278 4.557544 8 7 0 -0.488849 7.381084 6.490147 9 7 0 3.764180 4.213636 11.972960 10 6 0 3.042218 11.800594 5.588985 11 6 0 1.476777 12.202172 4.271324 12 6 0 -0.110676 10.433580 5.114465 13 6 0 -0.055619 9.193675 4.182002 14 6 0 -1.352210 8.341257 4.377537 15 6 0 -1.363537 7.116940 3.455189 16 6 0 -1.474793 7.893209 5.807156 17 6 0 -2.183719 7.277522 8.049444 18 6 0 -0.864189 7.032598 7.768889 19 6 0 2.979994 4.694079 11.262086 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114978 6.362643 10.059542 22 6 0 0.815622 5.789161 10.909371 23 6 0 2.015262 5.284083 10.388636 24 6 0 2.268876 5.361888 9.013071 25 6 0 1.328587 5.934719 8.171804 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292710 1.975278 28 6 0 1.296069 9.724357 0.662987 29 6 0 0.330579 10.509360 0.053112 30 6 0 -0.787957 10.870533 0.796547 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996888 11.854827 6.094988 33 1 0 0.828055 12.596905 3.501727 34 1 0 0.904311 7.985726 5.327958 35 1 0 -2.211718 8.974566 4.140773 36 1 0 -2.733751 7.069970 8.956132 37 1 0 -1.028767 6.770057 10.479515 38 1 0 0.624102 5.737075 11.975688 39 1 0 3.197498 4.971187 8.610943 40 1 0 1.519666 5.988926 7.105919 41 1 0 1.957305 8.680204 2.419938 42 1 0 0.453413 10.828090 -0.975814 43 1 0 -1.575996 11.482672 0.371982 44 1 0 -0.940590 11.085155 4.835920 45 1 0 -0.253851 10.109006 6.146637 46 1 0 -0.481163 6.499087 3.637248 47 1 0 -2.256674 6.513193 3.635041 48 1 0 -1.363553 7.424950 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439566 3.884175 5.596076 2.841719 0.000000 6 N 5.924574 5.184265 6.195301 3.083099 1.348469 7 N 7.625226 5.329492 5.637039 4.488335 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371712 9 N 9.343262 12.684793 13.144409 9.009735 10.158725 10 C 7.206048 5.845270 6.167899 4.057591 2.080651 11 C 6.591850 4.021889 5.238932 3.800821 1.344810 12 C 4.083769 3.010826 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712792 3.807187 5.595719 2.955524 5.048974 16 C 1.735019 4.223828 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916613 18 C 2.540814 6.345490 8.773195 4.072118 5.333787 19 C 8.183771 11.568648 12.244538 7.975556 9.159448 20 C 3.979953 7.629227 9.471605 4.749108 6.043872 21 C 4.695788 8.720685 10.828835 6.073229 7.042187 22 C 6.069738 9.945697 11.625136 6.959509 7.950900 23 C 6.759701 10.211073 11.205367 6.762100 7.992364 24 C 6.292598 9.302082 9.900035 5.603870 7.127856 25 C 4.977782 7.982735 8.962373 4.465702 6.104536 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920196 2.342378 3.607361 4.795110 4.708990 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991430 6.920442 6.814197 4.782423 3.122707 33 H 6.776749 3.415746 5.039149 4.288999 2.135163 34 H 4.102362 4.776291 5.736520 0.976913 3.230743 35 H 2.842510 2.285094 6.224171 3.355001 4.112743 36 H 2.448123 7.241669 10.601077 6.039941 6.840438 37 H 4.419719 8.732396 11.359605 6.576967 7.296798 38 H 6.766781 10.808865 12.674544 7.981881 8.802085 39 H 7.118225 9.741439 9.737800 5.790584 7.452494 40 H 4.921524 7.361539 7.951049 3.614016 5.602452 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115124 43 H 7.361160 2.554501 4.507395 5.764526 5.439582 44 H 4.149045 2.310303 6.145748 3.358953 2.072496 45 H 3.492321 3.839084 6.765770 2.721349 2.042557 46 H 4.205338 4.649288 5.472432 2.619523 5.173625 47 H 3.462978 4.387733 6.570564 3.938628 5.954221 48 H 4.608689 3.469748 4.877635 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424531 0.000000 9 N 9.170172 11.255066 7.627727 0.000000 10 C 1.320773 1.357193 5.728228 9.941744 0.000000 11 C 2.201628 1.321097 5.659483 11.329788 2.085210 12 C 2.430540 3.599550 3.369459 10.036990 3.469098 13 C 3.295079 4.407250 2.966600 10.004533 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923215 3.169514 10.357368 6.774981 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020393 8.031609 2.305366 7.756215 7.336378 18 C 5.232961 7.358981 1.377499 6.858757 6.538026 19 C 8.236738 10.379953 6.482613 1.162374 9.093431 20 C 5.620832 7.858188 2.461103 5.390008 6.842569 21 C 6.536827 8.789887 3.730627 4.829831 7.715249 22 C 7.260541 9.511163 4.874977 3.508204 8.330760 23 C 7.182158 9.390768 5.085882 2.591265 8.158198 24 C 6.356293 8.521711 4.248217 3.509324 7.333440 25 C 5.523134 7.716519 2.867580 4.831462 6.634453 26 C 4.024335 4.365368 4.423074 11.339432 4.652796 27 C 4.398177 4.471401 5.180076 11.507107 4.775493 28 C 5.483724 5.047997 6.529369 12.820885 5.623634 29 C 6.175318 5.506981 7.203679 13.910734 6.298108 30 C 5.915779 5.416886 6.684520 13.782178 6.205056 31 C 4.908993 4.866018 5.359353 12.562636 5.432096 32 H 2.100039 2.150098 6.347627 9.643262 1.081838 33 H 3.230380 2.148552 6.153835 12.274437 3.145358 34 H 3.243615 5.022895 1.912373 8.158649 4.380867 35 H 5.082662 6.126275 3.320696 10.941708 6.139023 36 H 6.889748 8.921491 3.349247 7.712522 8.190134 37 H 6.907910 9.116515 4.071844 5.633649 8.111504 38 H 8.093455 10.325558 5.833745 3.490123 9.132553 39 H 6.614097 8.664864 4.888203 3.492588 7.469748 40 H 5.108791 7.194971 2.520200 5.646024 6.196349 41 H 4.187990 4.537496 4.923209 10.699311 4.577852 42 H 7.122983 6.232864 8.277094 14.912509 7.123501 43 H 6.712342 6.088897 7.445593 14.694864 6.974675 44 H 3.258280 3.957382 4.081750 10.967678 4.116033 45 H 2.516948 4.185358 2.759490 9.211189 3.746534 46 H 5.632345 6.953064 2.986137 9.629658 6.658037 47 H 6.632448 7.913465 3.468440 10.538479 7.736457 48 H 6.078359 6.931868 4.176265 11.318949 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205941 4.782500 4.812230 3.912268 4.669653 18 C 6.666151 4.379547 4.264951 3.667700 4.343325 19 C 10.368311 8.960322 8.921261 8.914422 9.256574 20 C 7.381180 5.359473 5.277397 4.930074 5.474201 21 C 8.374798 6.405180 6.524090 6.142543 6.763530 22 C 9.253513 7.483956 7.589946 7.340133 7.878868 23 C 9.250482 7.671624 7.622058 7.537870 7.927694 24 C 8.360686 6.825208 6.589772 6.593715 6.867655 25 C 7.383540 5.626594 5.334355 5.232070 5.558024 26 C 3.298781 2.514298 1.523581 2.534667 2.995186 27 C 3.717949 3.581827 2.532475 3.619809 3.661773 28 C 4.380904 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081116 4.350621 5.121825 5.094376 30 C 4.356185 4.392499 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625632 33 H 1.081173 2.856941 3.581288 4.861187 5.902140 34 H 4.384360 2.658528 1.921932 2.474185 3.066788 35 H 4.903007 2.737001 2.167596 1.093569 2.154115 36 H 8.124990 5.740453 5.871527 4.948571 5.669220 37 H 8.621325 6.561102 6.817596 6.309312 7.040849 38 H 10.093649 8.347062 8.552874 8.271607 8.857406 39 H 8.606992 7.280598 6.930201 7.069578 7.210346 40 H 6.829436 5.136035 4.615326 4.607081 4.786763 41 H 4.007841 3.822479 2.724037 3.860047 3.813598 42 H 5.519767 6.129056 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697585 5.095394 5.348917 44 H 2.722161 1.091281 2.188260 2.812209 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237132 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322815 5.203562 4.267507 1.428890 2.798745 24 C 5.540807 4.942048 3.762361 2.451474 2.423657 25 C 4.157666 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750404 10.284734 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123174 8.523829 7.899755 11.852434 8.742905 29 C 6.573632 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213549 7.959216 12.722953 9.089300 31 C 4.527306 6.851783 6.606903 11.482585 7.761150 32 H 6.761402 7.935459 7.048823 8.888716 7.142679 33 H 5.722139 7.618946 7.213451 11.283114 8.076520 34 H 2.428648 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066777 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778871 4.033085 2.685432 4.591613 2.151519 41 H 4.885888 7.127898 6.267911 9.752880 6.897269 42 H 7.638075 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774738 8.661643 13.617503 9.866466 44 H 3.378934 5.135189 5.003135 9.874839 6.123336 45 H 2.552588 3.919485 3.531077 8.120777 4.475381 46 H 2.763942 4.792925 4.183516 8.565969 5.078981 47 H 2.689585 4.480678 4.392892 9.428875 5.578476 48 H 3.434301 5.703897 5.399618 10.234310 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072268 9.025011 7.915839 6.705361 27 C 8.696274 9.603530 9.356627 8.133952 7.049416 28 C 10.079058 10.986582 10.715480 9.471082 8.410990 29 C 10.840776 11.847949 11.703193 10.513530 9.372114 30 C 10.323616 11.430705 11.448783 10.353775 9.123400 31 C 8.969948 10.100836 10.180203 9.137475 7.875347 32 H 7.923964 8.372039 8.095488 7.325263 6.817674 33 H 9.097267 10.060752 10.115154 9.208493 8.151373 34 H 5.105021 5.998744 5.843248 4.725105 3.531869 35 H 6.800757 8.070038 8.397787 7.540985 6.166332 36 H 2.928446 4.248960 5.272057 5.286498 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247969 9.040578 8.662398 7.387672 6.404447 42 H 11.918153 12.914319 12.740726 11.530529 10.411048 43 H 11.054324 12.213618 12.314747 11.265676 10.002680 44 H 7.090132 8.247341 8.556994 7.778499 6.542498 45 H 5.418981 6.518319 6.813466 6.092268 4.902050 46 H 6.434172 7.420878 7.299974 6.144543 4.914866 47 H 6.773754 7.929635 8.085246 7.122452 5.811278 48 H 7.826411 8.928563 8.928060 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608462 6.429616 7.194190 7.206736 33 H 3.141602 3.657005 4.065589 4.061806 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336201 9.142068 10.511754 11.159752 10.518163 38 H 10.051627 10.628407 12.013624 12.845570 12.382225 39 H 8.137905 8.171053 9.453997 10.589006 10.571230 40 H 5.884081 6.111617 7.450826 8.461107 8.304419 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723491 5.636192 5.957637 5.403757 48 H 2.662980 3.187356 3.924482 4.233587 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012216 4.960233 0.000000 35 H 2.828394 7.117700 4.771786 3.478053 0.000000 36 H 7.849491 8.739708 8.543067 5.218980 5.204583 37 H 9.141229 8.386666 9.278441 5.634996 6.814608 38 H 11.036371 9.131550 10.904443 7.023337 8.939191 39 H 9.432244 7.372486 9.479975 5.012398 8.078928 40 H 7.115654 6.447279 7.558698 2.743541 5.623999 41 H 3.368800 5.267269 4.217347 3.169807 4.519809 42 H 3.389592 7.975377 4.828813 6.929638 6.059533 43 H 2.135646 7.996770 4.100765 6.553034 4.571490 44 H 2.804013 5.153284 2.682082 3.640361 2.559997 45 H 4.103362 4.595579 3.788893 2.553409 3.023853 46 H 4.246713 7.401173 6.238253 2.643508 3.062083 47 H 4.425519 8.584371 6.822380 3.876358 2.513194 48 H 3.063953 7.871547 5.722870 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804661 10.087210 7.322802 5.421524 42 H 11.087156 12.242918 13.917219 11.564567 9.479916 43 H 9.721109 11.165591 13.133861 11.535430 9.225523 44 H 6.026050 7.104787 9.056849 8.291874 6.097320 45 H 4.824822 5.524754 7.339103 6.661967 4.587009 46 H 5.804359 6.869491 8.445819 6.372179 4.036738 47 H 5.371370 6.958488 8.858196 7.542239 5.155831 48 H 6.700589 8.106204 9.917880 8.081843 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394844 6.057783 4.762342 4.402296 47 H 4.891833 6.871891 5.983861 4.906834 4.821751 48 H 3.550201 5.130735 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829656329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000032 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2279 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000054 0.000000191 0.000000033 2 9 0.000000251 0.000000810 0.000000513 3 9 0.000000004 0.000000734 0.000000085 4 8 0.000000002 0.000000039 -0.000000031 5 7 0.000000372 -0.000000126 0.000000478 6 7 0.000000284 -0.000000205 0.000000381 7 7 0.000000684 -0.000000126 0.000000728 8 7 -0.000000222 -0.000000096 -0.000000375 9 7 -0.000000551 -0.000001624 -0.000000987 10 6 0.000000442 -0.000000432 0.000000558 11 6 0.000000395 -0.000000003 0.000000713 12 6 0.000000233 0.000000137 0.000000367 13 6 -0.000000038 0.000000395 0.000000058 14 6 -0.000000054 0.000000360 -0.000000034 15 6 -0.000000202 0.000000672 -0.000000200 16 6 0.000000132 0.000000200 0.000000083 17 6 -0.000000211 -0.000000150 -0.000000095 18 6 -0.000000105 -0.000000134 -0.000000364 19 6 -0.000000083 -0.000001606 -0.000000508 20 6 -0.000000193 -0.000000617 -0.000000363 21 6 -0.000000197 -0.000000765 -0.000000395 22 6 -0.000000400 -0.000001061 -0.000000498 23 6 -0.000000398 -0.000001115 -0.000000701 24 6 -0.000000307 -0.000000882 -0.000000746 25 6 -0.000000373 -0.000000606 -0.000000571 26 6 0.000000060 0.000000541 0.000000218 27 6 -0.000000026 0.000000544 0.000000160 28 6 -0.000000002 0.000000782 0.000000220 29 6 0.000000161 0.000001006 0.000000366 30 6 0.000000220 0.000001010 0.000000488 31 6 0.000000259 0.000000733 0.000000392 32 1 0.000000466 -0.000000608 0.000000524 33 1 0.000000510 0.000000306 0.000000687 34 1 -0.000000041 -0.000000119 -0.000000064 35 1 0.000000012 0.000000581 0.000000136 36 1 -0.000000140 -0.000000254 -0.000000197 37 1 -0.000000129 -0.000000785 -0.000000294 38 1 -0.000000227 -0.000001290 -0.000000503 39 1 -0.000000364 -0.000000974 -0.000000728 40 1 -0.000000287 -0.000000434 -0.000000497 41 1 -0.000000050 0.000000343 -0.000000015 42 1 0.000000159 0.000001179 0.000000427 43 1 0.000000279 0.000001212 0.000000590 44 1 0.000000332 0.000000327 0.000000524 45 1 0.000000261 -0.000000053 0.000000279 46 1 -0.000000332 0.000000459 -0.000000361 47 1 -0.000000319 0.000000701 -0.000000310 48 1 -0.000000214 0.000000801 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000511 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 0.000000056 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -4.55D-12 DEPred=-1.04D-11 R= 4.39D-01 Trust test= 4.39D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00193 0.00311 0.00327 0.00403 0.00726 Eigenvalues --- 0.00939 0.00974 0.01217 0.01378 0.01632 Eigenvalues --- 0.01803 0.01889 0.02044 0.02074 0.02078 Eigenvalues --- 0.02139 0.02145 0.02171 0.02184 0.02188 Eigenvalues --- 0.02193 0.02211 0.02217 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02291 0.02419 Eigenvalues --- 0.02448 0.02499 0.03152 0.04556 0.04696 Eigenvalues --- 0.04849 0.05048 0.05411 0.05541 0.05606 Eigenvalues --- 0.05624 0.05881 0.06359 0.06639 0.07061 Eigenvalues --- 0.07397 0.08489 0.08605 0.09723 0.12693 Eigenvalues --- 0.15068 0.15430 0.15677 0.15859 0.15949 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16015 0.16036 0.16137 0.16776 0.18067 Eigenvalues --- 0.19003 0.19338 0.20574 0.21846 0.22154 Eigenvalues --- 0.22229 0.22918 0.23169 0.23374 0.23903 Eigenvalues --- 0.24252 0.24512 0.24666 0.24949 0.24994 Eigenvalues --- 0.25045 0.25085 0.25751 0.25873 0.26750 Eigenvalues --- 0.27562 0.28453 0.29516 0.29806 0.30837 Eigenvalues --- 0.32161 0.33481 0.34432 0.34475 0.34560 Eigenvalues --- 0.34639 0.34667 0.34737 0.34805 0.35332 Eigenvalues --- 0.35419 0.35456 0.35466 0.35489 0.35496 Eigenvalues --- 0.35659 0.35851 0.35967 0.36452 0.36605 Eigenvalues --- 0.39938 0.40411 0.41103 0.41804 0.42421 Eigenvalues --- 0.43007 0.44045 0.45502 0.45847 0.46736 Eigenvalues --- 0.46863 0.46934 0.47260 0.47654 0.47679 Eigenvalues --- 0.48074 0.48325 0.49483 0.51771 0.52433 Eigenvalues --- 0.52583 0.54243 0.54382 0.56562 0.59597 Eigenvalues --- 0.63532 0.68117 1.26573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.05682105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93115474D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 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0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.370591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975540 6.693356 2 9 0 -1.999295 10.813156 2.800568 3 9 0 2.382586 9.366891 -0.039976 4 8 0 1.081470 8.427454 4.474816 5 7 0 1.112736 11.201112 5.092204 6 7 0 2.117570 10.929029 5.949321 7 7 0 2.699251 12.613255 4.557533 8 7 0 -0.488849 7.381097 6.490155 9 7 0 3.764183 4.213630 11.972955 10 6 0 3.042225 11.800591 5.588998 11 6 0 1.476809 12.202154 4.271302 12 6 0 -0.110674 10.433595 5.114459 13 6 0 -0.055621 9.193684 4.182003 14 6 0 -1.352212 8.341270 4.377545 15 6 0 -1.363544 7.116951 3.455200 16 6 0 -1.474793 7.893223 5.807164 17 6 0 -2.183721 7.277522 8.049447 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979998 4.694075 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.115004 6.362586 10.059538 22 6 0 0.815597 5.789101 10.909364 23 6 0 2.015264 5.284081 10.388634 24 6 0 2.268904 5.361946 9.013077 25 6 0 1.328612 5.934777 8.171813 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182917 9.292700 1.975275 28 6 0 1.296057 9.724338 0.662981 29 6 0 0.330568 10.509342 0.053104 30 6 0 -0.787963 10.870524 0.796542 31 6 0 -0.899102 10.438702 2.107756 32 1 0 3.996888 11.854826 6.095015 33 1 0 0.828103 12.596875 3.501685 34 1 0 0.904309 7.985736 5.327962 35 1 0 -2.211721 8.974579 4.140781 36 1 0 -2.733755 7.069966 8.956133 37 1 0 -1.028815 6.769952 10.479508 38 1 0 0.624056 5.736967 11.975675 39 1 0 3.197546 4.971290 8.610953 40 1 0 1.519711 5.989030 7.105933 41 1 0 1.957295 8.680194 2.419936 42 1 0 0.453400 10.828064 -0.975824 43 1 0 -1.576001 11.482663 0.371976 44 1 0 -0.940583 11.085175 4.835910 45 1 0 -0.253853 10.109027 6.146632 46 1 0 -0.481171 6.499096 3.637258 47 1 0 -2.256682 6.513206 3.635055 48 1 0 -1.363562 7.424958 2.406756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912923 0.000000 3 F 8.709833 5.418602 0.000000 4 O 4.636074 4.240967 4.791532 0.000000 5 N 5.439577 3.884179 5.596084 2.841711 0.000000 6 N 5.924572 5.184269 6.195335 3.083106 1.348469 7 N 7.625237 5.329505 5.637043 4.488317 2.190217 8 N 2.553774 5.260563 7.404803 2.760861 4.371710 9 N 9.343263 12.684798 13.144406 9.009736 10.158730 10 C 7.206050 5.845280 6.167931 4.057587 2.080651 11 C 6.591867 4.021899 5.238918 3.800798 1.344810 12 C 4.083781 3.010822 5.824294 2.419701 1.444407 13 C 4.031167 2.882520 4.878520 1.402078 2.494652 14 C 2.845186 3.002632 5.874955 2.437150 3.842578 15 C 3.712785 3.807185 5.595710 2.955525 5.048972 16 C 1.735019 4.223829 7.158220 2.931730 4.260118 17 C 1.713265 6.331308 9.521312 4.976124 5.916627 18 C 2.540814 6.345495 8.773192 4.072119 5.333794 19 C 8.183773 11.568653 12.244534 7.975557 9.159453 20 C 3.979954 7.629232 9.471603 4.749110 6.043880 21 C 4.695787 8.720709 10.828849 6.073249 7.042235 22 C 6.069737 9.945719 11.625148 6.959526 7.950944 23 C 6.759702 10.211078 11.205363 6.762101 7.992370 24 C 6.292600 9.302069 9.900014 5.603852 7.127821 25 C 4.977784 7.982720 8.962351 4.465681 6.104496 26 C 5.259929 2.372855 3.623704 2.356658 3.012488 27 C 6.418205 3.622067 2.346475 2.647007 3.655436 28 C 7.587693 4.076046 1.342557 4.032126 4.672525 29 C 7.833789 3.615124 2.350454 4.944658 5.146150 30 C 6.920198 2.342379 3.607361 4.795109 4.708998 31 C 5.599939 1.353007 4.065834 3.683851 3.679089 32 H 7.991427 6.920453 6.814243 4.782424 3.122707 33 H 6.776775 3.415758 5.039105 4.288968 2.135163 34 H 4.102362 4.776290 5.736518 0.976913 3.230738 35 H 2.842511 2.285096 6.224170 3.355001 4.112745 36 H 2.448122 7.241677 10.601074 6.039944 6.840454 37 H 4.419717 8.732437 11.359634 6.577001 7.296880 38 H 6.766780 10.808897 12.674566 7.981907 8.802151 39 H 7.118228 9.741413 9.737763 5.790550 7.452429 40 H 4.921528 7.361506 7.951007 3.613966 5.602368 41 H 6.555858 4.510988 2.589129 2.247994 3.769526 42 H 8.867517 4.503007 2.594726 5.988896 6.115133 43 H 7.361163 2.554502 4.507395 5.764526 5.439590 44 H 4.149067 2.310299 6.145747 3.358953 2.072498 45 H 3.492331 3.839077 6.765773 2.721350 2.042556 46 H 4.205330 4.649287 5.472421 2.619526 5.173621 47 H 3.462966 4.387732 6.570553 3.938630 5.954219 48 H 4.608683 3.469745 4.877625 3.355600 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424522 0.000000 9 N 9.170174 11.255055 7.627727 0.000000 10 C 1.320773 1.357193 5.728219 9.941735 0.000000 11 C 2.201628 1.321097 5.659479 11.329785 2.085211 12 C 2.430539 3.599551 3.369465 10.037004 3.469098 13 C 3.295086 4.407245 2.966601 10.004537 4.286286 14 C 4.605037 5.890383 2.475974 10.045156 5.722378 15 C 5.733300 6.923208 3.169513 10.357364 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976502 17 C 6.020393 8.031620 2.305366 7.756217 7.336380 18 C 5.232959 7.358982 1.377499 6.858759 6.538021 19 C 8.236739 10.379942 6.482613 1.162374 9.093422 20 C 5.620832 7.858186 2.461103 5.390009 6.842564 21 C 6.536870 8.789934 3.730633 4.829831 7.715291 22 C 7.260580 9.511203 4.874981 3.508204 8.330797 23 C 7.182159 9.390760 5.085883 2.591265 8.158189 24 C 6.356250 8.521652 4.248212 3.509325 7.333382 25 C 5.523086 7.716459 2.867574 4.831463 6.634393 26 C 4.024353 4.365370 4.423073 11.339434 4.652811 27 C 4.398203 4.471400 5.180074 11.507106 4.775515 28 C 5.483754 5.048003 6.529366 12.820884 5.623662 29 C 6.175344 5.506995 7.203678 13.910734 6.298137 30 C 5.915799 5.416903 6.684519 13.782180 6.205079 31 C 4.909007 4.866029 5.359354 12.562639 5.432113 32 H 2.100039 2.150098 6.347615 9.643247 1.081838 33 H 3.230380 2.148553 6.153832 12.274435 3.145358 34 H 3.243619 5.022879 1.912373 8.158651 4.380861 35 H 5.082662 6.126279 3.320697 10.941709 6.139025 36 H 6.889749 8.921507 3.349247 7.712527 8.190138 37 H 6.907985 9.116603 4.071855 5.633648 8.111583 38 H 8.093518 10.325628 5.833751 3.490123 9.132618 39 H 6.614022 8.664764 4.888196 3.492590 7.469651 40 H 5.108696 7.194861 2.520188 5.646025 6.196240 41 H 4.188019 4.537488 4.923206 10.699309 4.577872 42 H 7.123011 6.232881 8.277092 14.912508 7.123533 43 H 6.712359 6.088918 7.445593 14.694867 6.974699 44 H 3.258276 3.957387 4.081762 10.967696 4.116032 45 H 2.516939 4.185358 2.759498 9.211208 3.746529 46 H 5.632352 6.953052 2.986135 9.629653 6.658037 47 H 6.632450 7.913460 3.468438 10.538474 7.736456 48 H 6.078368 6.931863 4.176265 11.318946 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377455 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881574 3.914454 2.559634 1.532907 0.000000 16 C 5.444053 2.965493 2.519206 1.503191 2.479257 17 C 7.205960 4.782517 4.812236 3.912267 4.669645 18 C 6.666158 4.379560 4.264955 3.667700 4.343320 19 C 10.368308 8.960335 8.921266 8.914422 9.256570 20 C 7.381185 5.359487 5.277401 4.930074 5.474196 21 C 8.374848 6.405227 6.524113 6.142550 6.763520 22 C 9.253557 7.483998 7.589966 7.340138 7.878858 23 C 9.250482 7.671638 7.622062 7.537871 7.927690 24 C 8.360639 6.825191 6.589758 6.593710 6.867657 25 C 7.383492 5.626572 5.334337 5.232064 5.558028 26 C 3.298773 2.514298 1.523581 2.534666 2.995181 27 C 3.717934 3.581829 2.532475 3.619807 3.661765 28 C 4.380893 4.722033 3.806855 4.766990 4.654937 29 C 4.687502 5.081116 4.350621 5.121823 5.094368 30 C 4.356190 4.392498 3.848307 4.420304 4.635631 31 C 3.665467 3.108361 2.562036 3.123535 3.614601 32 H 3.130073 4.455721 5.211921 6.626285 7.625635 33 H 1.081173 2.856943 3.581272 4.861181 5.902123 34 H 4.384343 2.658531 1.921933 2.474184 3.066787 35 H 4.903012 2.737001 2.167596 1.093569 2.154114 36 H 8.125013 5.740471 5.871533 4.948570 5.669211 37 H 8.621414 6.561174 6.817635 6.309325 7.040835 38 H 10.093720 8.347121 8.552904 8.271615 8.857392 39 H 8.606909 7.280560 6.930173 7.069569 7.210352 40 H 6.829340 5.135979 4.615284 4.607069 4.786776 41 H 4.007820 3.822482 2.724038 3.860044 3.813591 42 H 5.519767 6.129057 5.434472 6.172758 6.058682 43 H 5.004205 5.073350 4.697584 5.095392 5.348912 44 H 2.722169 1.091281 2.188262 2.812215 4.222802 45 H 3.300490 1.091433 2.176446 2.731488 4.174654 46 H 6.063049 4.218965 2.781842 2.168027 1.092461 47 H 6.834317 4.707806 3.511237 2.170524 1.092955 48 H 5.862238 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607512 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227636 0.000000 21 C 4.719593 3.026080 2.501450 3.716057 1.402290 22 C 5.975421 4.403456 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798746 24 C 5.540804 4.942052 3.762361 2.451475 2.423657 25 C 4.157662 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240830 5.750406 10.284736 6.757690 27 C 4.868813 7.231235 6.547114 10.517683 7.363234 28 C 6.123171 8.523829 7.899754 11.852432 8.742904 29 C 6.573630 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213552 7.959218 12.722955 9.089302 31 C 4.527306 6.851788 6.606906 11.482588 7.761154 32 H 6.761394 7.935455 7.048813 8.888701 7.142669 33 H 5.722142 7.618972 7.213462 11.283114 8.076529 34 H 2.428646 4.176599 3.161360 7.096287 3.773230 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603729 2.939029 37 H 4.826119 2.737997 2.728280 4.581731 2.162464 38 H 6.863318 5.066773 4.646564 2.673443 3.406810 39 H 6.183015 5.881499 4.632037 2.674446 3.407197 40 H 3.778864 4.033093 2.685432 4.591614 2.151519 41 H 4.885885 7.127896 6.267909 9.752877 6.897267 42 H 7.638073 10.050686 9.623495 13.920340 10.611524 43 H 6.514261 8.774743 8.661646 13.617506 9.866470 44 H 3.378945 5.135215 5.003155 9.874857 6.123356 45 H 2.552590 3.919504 3.531093 8.120796 4.475400 46 H 2.763941 4.792915 4.183509 8.565963 5.078974 47 H 2.689583 4.480665 4.392884 9.428870 5.578468 48 H 3.434300 5.703890 5.399614 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410295 1.401930 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031575 9.072287 9.025013 7.915823 6.705342 27 C 8.696291 9.603545 9.356626 8.133933 7.049394 28 C 10.079075 10.986597 10.715479 9.471062 8.410969 29 C 10.840794 11.847966 11.703193 10.513512 9.372094 30 C 10.323637 11.430724 11.448785 10.353759 9.123383 31 C 8.969970 10.100855 10.180206 9.137460 7.875331 32 H 7.924001 8.372072 8.095473 7.325197 6.817607 33 H 9.097320 10.060798 10.115156 9.208450 8.151328 34 H 5.105039 5.998760 5.843250 4.725089 3.531848 35 H 6.800765 8.070046 8.397788 7.540980 6.166325 36 H 2.928438 4.248956 5.272062 5.286509 4.290296 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247985 9.040591 8.662396 7.387651 6.404424 42 H 11.918171 12.914335 12.740726 11.530510 10.411029 43 H 11.054346 12.213638 12.314750 11.265661 10.002664 44 H 7.090184 8.247388 8.557013 7.778488 6.542483 45 H 5.419034 6.518366 6.813485 6.092256 4.902031 46 H 6.434158 7.420864 7.299968 6.144546 4.914871 47 H 6.773732 7.929615 8.085240 7.122460 5.811289 48 H 7.826403 8.928555 8.928056 7.816284 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395975 2.380268 2.723310 2.395553 1.384957 32 H 5.623600 5.608492 6.429655 7.194228 7.206765 33 H 3.141577 3.656965 4.065550 4.061779 3.593015 34 H 3.193582 3.609195 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294931 8.307421 9.594866 10.024136 9.209195 37 H 8.336238 9.142100 10.511786 11.159787 10.518200 38 H 10.051656 10.628432 12.013649 12.845598 12.382255 39 H 8.137874 8.171018 9.453961 10.588973 10.571200 40 H 5.884040 6.111573 7.450785 8.461068 8.304383 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047945 45 H 3.459785 4.486749 5.711448 6.134564 5.430342 46 H 3.321326 3.651794 4.733609 5.439407 5.222373 47 H 4.004456 4.723484 5.636183 5.957628 5.403751 48 H 2.662976 3.187349 3.924472 4.233577 3.846562 31 32 33 34 35 31 C 0.000000 32 H 6.471040 0.000000 33 H 3.095802 4.161393 0.000000 34 H 4.431598 5.012212 4.960212 0.000000 35 H 2.828394 7.117701 4.771793 3.478053 0.000000 36 H 7.849497 8.739705 8.543100 5.218982 5.204583 37 H 9.141268 8.386740 9.278534 5.635027 6.814624 38 H 11.036401 9.131613 10.904516 7.023360 8.939201 39 H 9.432215 7.372378 9.479895 5.012369 8.078918 40 H 7.115618 6.447164 7.558607 2.743490 5.623986 41 H 3.368800 5.267298 4.217303 3.169806 4.519808 42 H 3.389592 7.975419 4.828787 6.929637 6.059532 43 H 2.135646 7.996798 4.100765 6.553033 4.571490 44 H 2.804009 5.153282 2.682097 3.640366 2.560002 45 H 4.103358 4.595572 3.788900 2.553414 3.023848 46 H 4.246709 7.401177 6.238228 2.643507 3.062083 47 H 4.425515 8.584372 6.822369 3.876357 2.513193 48 H 3.063948 7.871557 5.722849 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305971 0.000000 38 H 4.708441 2.457144 0.000000 39 H 6.301105 4.958710 4.304702 0.000000 40 H 4.762735 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804691 10.087233 7.322765 5.421478 42 H 11.087156 12.242952 13.917246 11.564534 9.479878 43 H 9.721114 11.165629 13.133892 11.535401 9.225488 44 H 6.026077 7.104867 9.056913 8.291842 6.097274 45 H 4.824842 5.524835 7.339167 6.661934 4.586956 46 H 5.804348 6.869473 8.445801 6.372188 4.036757 47 H 5.371355 6.958456 8.858167 7.542258 5.155861 48 H 6.700581 8.106195 9.917870 8.081846 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982102 4.526418 0.000000 45 H 4.562785 7.193511 6.081251 1.772697 0.000000 46 H 3.490728 6.394835 6.057777 4.762346 4.402298 47 H 4.891825 6.871882 5.983855 4.906839 4.821749 48 H 3.550195 5.130725 4.544276 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304978 0.0724301 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828224109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000046 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000116 0.000000187 0.000000061 2 9 0.000000252 0.000000812 0.000000425 3 9 -0.000000019 0.000000768 0.000000096 4 8 0.000000114 0.000000125 -0.000000419 5 7 0.000000268 0.000000056 0.000000290 6 7 0.000000496 -0.000000355 0.000000731 7 7 0.000000336 -0.000000162 0.000000614 8 7 -0.000000208 0.000000067 -0.000000183 9 7 -0.000000418 -0.000001668 -0.000000890 10 6 0.000000412 -0.000000522 0.000000408 11 6 0.000000549 0.000000163 0.000000811 12 6 0.000000411 -0.000000069 0.000000263 13 6 0.000000103 0.000000520 0.000000210 14 6 0.000000007 0.000000325 -0.000000003 15 6 -0.000000303 0.000000536 -0.000000171 16 6 -0.000000135 0.000000099 -0.000000232 17 6 0.000000003 0.000000036 -0.000000411 18 6 -0.000000211 -0.000000604 0.000000192 19 6 -0.000000444 -0.000001459 -0.000000805 20 6 -0.000000208 -0.000000492 -0.000000416 21 6 -0.000000211 -0.000000813 -0.000000610 22 6 -0.000000050 -0.000001100 -0.000000569 23 6 -0.000000405 -0.000001099 -0.000000590 24 6 -0.000000472 -0.000000919 -0.000000678 25 6 -0.000000237 -0.000000639 -0.000000379 26 6 0.000000192 0.000000486 0.000000210 27 6 0.000000144 0.000000487 0.000000045 28 6 -0.000000058 0.000000782 0.000000245 29 6 0.000000221 0.000001006 0.000000353 30 6 0.000000238 0.000001013 0.000000444 31 6 -0.000000043 0.000000941 0.000000307 32 1 0.000000472 -0.000000616 0.000000532 33 1 0.000000530 0.000000306 0.000000804 34 1 -0.000000223 -0.000000126 0.000000245 35 1 0.000000059 0.000000660 0.000000168 36 1 -0.000000041 -0.000000230 -0.000000187 37 1 -0.000000105 -0.000000717 -0.000000273 38 1 -0.000000202 -0.000001237 -0.000000524 39 1 -0.000000428 -0.000001003 -0.000000692 40 1 -0.000000324 -0.000000528 -0.000000502 41 1 -0.000000073 0.000000363 0.000000014 42 1 0.000000167 0.000001176 0.000000453 43 1 0.000000272 0.000001211 0.000000608 44 1 0.000000339 0.000000273 0.000000474 45 1 0.000000208 0.000000003 0.000000396 46 1 -0.000000304 0.000000473 -0.000000367 47 1 -0.000000334 0.000000670 -0.000000337 48 1 -0.000000220 0.000000815 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000075 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= 2.09D-11 DEPred=-2.37D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00195 0.00294 0.00327 0.00401 0.00747 Eigenvalues --- 0.00949 0.00971 0.01239 0.01350 0.01633 Eigenvalues --- 0.01803 0.01896 0.02046 0.02074 0.02078 Eigenvalues --- 0.02139 0.02147 0.02171 0.02184 0.02188 Eigenvalues --- 0.02194 0.02210 0.02217 0.02221 0.02237 Eigenvalues --- 0.02244 0.02263 0.02266 0.02293 0.02424 Eigenvalues --- 0.02446 0.02499 0.03157 0.04560 0.04697 Eigenvalues --- 0.04910 0.05045 0.05389 0.05535 0.05602 Eigenvalues --- 0.05613 0.05912 0.06407 0.06647 0.07056 Eigenvalues --- 0.07398 0.08494 0.08608 0.09725 0.12678 Eigenvalues --- 0.14986 0.15434 0.15717 0.15882 0.15949 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16014 0.16036 0.16128 0.16766 0.18186 Eigenvalues --- 0.19041 0.19336 0.20538 0.21905 0.22174 Eigenvalues --- 0.22277 0.22911 0.23162 0.23374 0.23897 Eigenvalues --- 0.24229 0.24537 0.24675 0.24939 0.24993 Eigenvalues --- 0.25053 0.25089 0.25755 0.25917 0.26710 Eigenvalues --- 0.27540 0.28434 0.29521 0.29783 0.30796 Eigenvalues --- 0.32181 0.33439 0.34443 0.34476 0.34561 Eigenvalues --- 0.34633 0.34682 0.34753 0.34807 0.35333 Eigenvalues --- 0.35419 0.35457 0.35465 0.35490 0.35496 Eigenvalues --- 0.35659 0.35848 0.35969 0.36464 0.36671 Eigenvalues --- 0.39962 0.40448 0.41075 0.41808 0.42420 Eigenvalues --- 0.42982 0.44149 0.45495 0.45862 0.46727 Eigenvalues --- 0.46858 0.46934 0.47278 0.47657 0.47686 Eigenvalues --- 0.48074 0.48334 0.49302 0.51808 0.52448 Eigenvalues --- 0.52682 0.54315 0.54360 0.56562 0.59576 Eigenvalues --- 0.63376 0.68203 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.27511297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94854355D-03 Quartic linear search produced a step of -0.73759. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 0.00000 3.23760 R3 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 -0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 -0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 -0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 0.00000 2.56472 R12 2.49651 -0.00000 -0.00000 0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 -0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 -0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 -0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 -0.00000 0.00000 2.87915 R23 2.89678 0.00000 -0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 -0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 -0.00000 0.00000 -0.00000 2.06655 R26 2.06445 0.00000 -0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 -0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 -0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 -0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 -0.00000 0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R45 2.61932 -0.00000 -0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 -0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 -0.00000 0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 -0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 -0.00000 0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 -0.00000 0.00000 -0.00000 1.78762 A7 1.78459 0.00000 -0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 -0.00000 0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 -0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 -0.00000 0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 -0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 -0.00000 0.00000 1.96614 A16 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 0.00000 1.85845 A18 1.92895 -0.00000 -0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 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 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.413481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964151 7.975525 6.693349 2 9 0 -1.999295 10.813152 2.800570 3 9 0 2.382597 9.366909 -0.039969 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112732 11.201108 5.092208 6 7 0 2.117578 10.929017 5.949306 7 7 0 2.699231 12.613270 4.557540 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764183 4.213641 11.972960 10 6 0 3.042224 11.800590 5.588985 11 6 0 1.476787 12.202167 4.271319 12 6 0 -0.110674 10.433584 5.114464 13 6 0 -0.055619 9.193678 4.182003 14 6 0 -1.352211 8.341262 4.377540 15 6 0 -1.363540 7.116945 3.455192 16 6 0 -1.474795 7.893213 5.807158 17 6 0 -2.183723 7.277512 8.049441 18 6 0 -0.864191 7.032597 7.768890 19 6 0 2.979997 4.694083 11.262086 20 6 0 0.123378 6.438856 8.679762 21 6 0 -0.114986 6.362629 10.059541 22 6 0 0.815615 5.789147 10.909369 23 6 0 2.015263 5.284086 10.388636 24 6 0 2.268884 5.361906 9.013073 25 6 0 1.328593 5.934735 8.171806 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292706 1.975278 28 6 0 1.296065 9.724351 0.662986 29 6 0 0.330576 10.509355 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438703 2.107759 32 1 0 3.996893 11.854822 6.094990 33 1 0 0.828068 12.596899 3.501718 34 1 0 0.904310 7.985728 5.327961 35 1 0 -2.211719 8.974572 4.140776 36 1 0 -2.733757 7.069952 8.956127 37 1 0 -1.028780 6.770029 10.479512 38 1 0 0.624090 5.737048 11.975685 39 1 0 3.197512 4.971218 8.610946 40 1 0 1.519677 5.988954 7.105923 41 1 0 1.957301 8.680200 2.419938 42 1 0 0.453410 10.828083 -0.975816 43 1 0 -1.575996 11.482671 0.371982 44 1 0 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6.331305 9.521314 4.976123 5.916625 18 C 2.540814 6.345491 8.773193 4.072117 5.333792 19 C 8.183772 11.568647 12.244535 7.975554 9.159446 20 C 3.979953 7.629227 9.471604 4.749108 6.043874 21 C 4.695788 8.720690 10.828837 6.073233 7.042199 22 C 6.069737 9.945701 11.625138 6.959512 7.950910 23 C 6.759701 10.211072 11.205364 6.762098 7.992363 24 C 6.292598 9.302076 9.900028 5.603863 7.127844 25 C 4.977782 7.982730 8.962366 4.465695 6.104524 26 C 5.259930 2.372855 3.623704 2.356658 3.012484 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833791 3.615124 2.350454 4.944658 5.146142 30 C 6.920199 2.342378 3.607361 4.795110 4.708991 31 C 5.599939 1.353007 4.065834 3.683851 3.679084 32 H 7.991440 6.920444 6.814204 4.782423 3.122707 33 H 6.776764 3.415749 5.039140 4.288994 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230741 35 H 2.842512 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241675 10.601076 6.039944 6.840453 37 H 4.419719 8.732405 11.359611 6.576975 7.296820 38 H 6.766781 10.808872 12.674548 7.981886 8.802101 39 H 7.118225 9.741430 9.737788 5.790573 7.452473 40 H 4.921524 7.361529 7.951036 3.614001 5.602429 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115125 43 H 7.361163 2.554501 4.507395 5.764526 5.439583 44 H 4.149060 2.310303 6.145748 3.358953 2.072497 45 H 3.492334 3.839082 6.765771 2.721349 2.042557 46 H 4.205331 4.649286 5.472427 2.619522 5.173623 47 H 3.462968 4.387732 6.570559 3.938628 5.954220 48 H 4.608684 3.469746 4.877630 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424527 0.000000 9 N 9.170168 11.255059 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941738 0.000000 11 C 2.201628 1.321097 5.659481 11.329784 2.085210 12 C 2.430540 3.599551 3.369458 10.036990 3.469098 13 C 3.295080 4.407249 2.966598 10.004532 4.286283 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733296 6.923212 3.169516 10.357369 6.774980 16 C 4.705471 6.423627 1.304161 8.888377 5.976509 17 C 6.020403 8.031621 2.305366 7.756216 7.336389 18 C 5.232965 7.358985 1.377499 6.858758 6.538028 19 C 8.236735 10.379947 6.482613 1.162374 9.093425 20 C 5.620833 7.858189 2.461103 5.390008 6.842569 21 C 6.536839 8.789900 3.730628 4.829831 7.715261 22 C 7.260551 9.511173 4.874978 3.508204 8.330769 23 C 7.182156 9.390764 5.085882 2.591265 8.158193 24 C 6.356279 8.521693 4.248216 3.509325 7.333422 25 C 5.523120 7.716502 2.867579 4.831462 6.634437 26 C 4.024338 4.365367 4.423072 11.339430 4.652798 27 C 4.398181 4.471399 5.180075 11.507105 4.775496 28 C 5.483729 5.047997 6.529367 12.820883 5.623638 29 C 6.175323 5.506983 7.203678 13.910732 6.298113 30 C 5.915783 5.416889 6.684518 13.782176 6.205059 31 C 4.908995 4.866020 5.359352 12.562634 5.432099 32 H 2.100039 2.150098 6.347623 9.643253 1.081838 33 H 3.230380 2.148552 6.153833 12.274433 3.145358 34 H 3.243615 5.022891 1.912372 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941708 6.139024 36 H 6.889761 8.921508 3.349247 7.712523 8.190149 37 H 6.907931 9.116540 4.071846 5.633649 8.111527 38 H 8.093472 10.325576 5.833746 3.490123 9.132570 39 H 6.614072 8.664834 4.888202 3.492588 7.469718 40 H 5.108764 7.194941 2.520198 5.646024 6.196318 41 H 4.187995 4.537493 4.923207 10.699308 4.577854 42 H 7.122988 6.232867 8.277092 14.912506 7.123506 43 H 6.712345 6.088901 7.445592 14.694863 6.974679 44 H 3.258279 3.957383 4.081751 10.967679 4.116033 45 H 2.516946 4.185358 2.759490 9.211190 3.746533 46 H 5.632346 6.953060 2.986139 9.629660 6.658036 47 H 6.632449 7.913463 3.468441 10.538481 7.736456 48 H 6.078360 6.931865 4.176266 11.318951 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881581 3.914454 2.559634 1.532907 0.000000 16 C 5.444054 2.965491 2.519206 1.503191 2.479257 17 C 7.205954 4.782511 4.812234 3.912268 4.669648 18 C 6.666156 4.379552 4.264952 3.667700 4.343323 19 C 10.368307 8.960322 8.921261 8.914422 9.256575 20 C 7.381182 5.359476 5.277397 4.930074 5.474200 21 C 8.374811 6.405191 6.524095 6.142544 6.763528 22 C 9.253523 7.483965 7.589950 7.340133 7.878866 23 C 9.250480 7.671625 7.622057 7.537870 7.927694 24 C 8.360671 6.825201 6.589767 6.593714 6.867657 25 C 7.383527 5.626586 5.334349 5.232069 5.558026 26 C 3.298779 2.514297 1.523581 2.534666 2.995183 27 C 3.717946 3.581827 2.532475 3.619808 3.661769 28 C 4.380901 4.722032 3.806855 4.766992 4.654941 29 C 4.687503 5.081116 4.350621 5.121824 5.094372 30 C 4.356186 4.392498 3.848308 4.420305 4.635633 31 C 3.665464 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856942 3.581285 4.861186 5.902135 34 H 4.384356 2.658528 1.921933 2.474185 3.066789 35 H 4.903008 2.737001 2.167597 1.093569 2.154114 36 H 8.125007 5.740466 5.871532 4.948571 5.669214 37 H 8.621349 6.561120 6.817605 6.309314 7.040845 38 H 10.093667 8.347076 8.552881 8.271608 8.857403 39 H 8.606967 7.280585 6.930192 7.069576 7.210350 40 H 6.829410 5.136019 4.615314 4.607078 4.786768 41 H 4.007836 3.822479 2.724037 3.860046 3.813595 42 H 5.519767 6.129056 5.434472 6.172759 6.058686 43 H 5.004197 5.073351 4.697584 5.095393 5.348914 44 H 2.722163 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174656 46 H 6.063060 4.218964 2.781841 2.168026 1.092461 47 H 6.834322 4.707806 3.511238 2.170524 1.092955 48 H 5.862245 4.237131 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322815 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750404 10.284733 6.757687 27 C 4.868814 7.231236 6.547114 10.517681 7.363233 28 C 6.123172 8.523830 7.899754 11.852432 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959216 12.722952 9.089299 31 C 4.527306 6.851786 6.606903 11.482584 7.761150 32 H 6.761402 7.935469 7.048825 8.888709 7.142678 33 H 5.722141 7.618960 7.213456 11.283111 8.076523 34 H 2.428648 4.176599 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330163 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885887 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050686 9.623495 13.920339 10.611523 43 H 6.514261 8.774741 8.661644 13.617502 9.866466 44 H 3.378938 5.135203 5.003142 9.874840 6.123341 45 H 2.552591 3.919499 3.531084 8.120778 4.475385 46 H 2.763942 4.792919 4.183514 8.565970 5.078980 47 H 2.689584 4.480670 4.392890 9.428877 5.578474 48 H 3.434301 5.703892 5.399617 10.234310 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031558 9.072272 9.025010 7.915833 6.705355 27 C 8.696277 9.603533 9.356625 8.133945 7.049408 28 C 10.079061 10.986584 10.715478 9.471074 8.410983 29 C 10.840779 11.847952 11.703191 10.513524 9.372107 30 C 10.323620 11.430708 11.448781 10.353769 9.123394 31 C 8.969952 10.100839 10.180202 9.137469 7.875342 32 H 7.923976 8.372048 8.095482 7.325243 6.817655 33 H 9.097280 10.060762 10.115152 9.208480 8.151360 34 H 5.105024 5.998747 5.843246 4.725099 3.531862 35 H 6.800758 8.070040 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247972 9.040579 8.662396 7.387664 6.404439 42 H 11.918156 12.914321 12.740724 11.530522 10.411042 43 H 11.054328 12.213622 12.314746 11.265670 10.002674 44 H 7.090144 8.247351 8.556996 7.778493 6.542492 45 H 5.418993 6.518329 6.813468 6.092262 4.902043 46 H 6.434169 7.420875 7.299974 6.144546 4.914869 47 H 6.773749 7.929631 8.085247 7.122457 5.811283 48 H 7.826410 8.928561 8.928061 7.816285 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608466 6.429622 7.194196 7.206741 33 H 3.141597 3.656997 4.065581 4.061800 3.593025 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294930 8.307422 9.594867 10.024136 9.209195 37 H 8.336210 9.142075 10.511760 11.159760 10.518171 38 H 10.051633 10.628412 12.013629 12.845576 12.382231 39 H 8.137895 8.171042 9.453985 10.588995 10.571220 40 H 5.884069 6.111604 7.450814 8.461095 8.304409 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321327 3.651798 4.733613 5.439410 5.222375 47 H 4.004458 4.723488 5.636187 5.957633 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095809 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849496 8.739722 8.543086 5.218981 5.204584 37 H 9.141238 8.386689 9.278464 5.635002 6.814611 38 H 11.036377 9.131568 10.904461 7.023341 8.939193 39 H 9.432235 7.372452 9.479951 5.012389 8.078926 40 H 7.115644 6.447247 7.558674 2.743526 5.623996 41 H 3.368800 5.267273 4.217338 3.169807 4.519809 42 H 3.389592 7.975384 4.828808 6.929638 6.059532 43 H 2.135646 7.996775 4.100765 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559998 45 H 4.103361 4.595577 3.788894 2.553409 3.023853 46 H 4.246710 7.401172 6.238246 2.643509 3.062083 47 H 4.425517 8.584371 6.822377 3.876358 2.513193 48 H 3.063950 7.871547 5.722864 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305993 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087214 7.322790 5.421510 42 H 11.087157 12.242925 13.917224 11.564556 9.479905 43 H 9.721113 11.165599 13.133868 11.535421 9.225512 44 H 6.026066 7.104807 9.056863 8.291862 6.097306 45 H 4.824838 5.524775 7.339118 6.661955 4.586993 46 H 5.804351 6.869487 8.445816 6.372184 4.036745 47 H 5.371359 6.958480 8.858190 7.542247 5.155841 48 H 6.700583 8.106202 9.917878 8.081846 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762343 4.402298 47 H 4.891830 6.871886 5.983858 4.906836 4.821752 48 H 3.550199 5.130730 4.544278 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304978 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829121397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-80496.chk" B after Tr= -0.000023 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= 0.000040 0.000003 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 2 cycles NFock= 2 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 -0.000000057 0.000000200 0.000000021 2 9 0.000000137 0.000000855 0.000000535 3 9 -0.000000042 0.000000758 0.000000133 4 8 0.000000035 0.000000095 -0.000000053 5 7 0.000000317 0.000000034 0.000000406 6 7 0.000000449 -0.000000383 0.000000537 7 7 0.000000409 -0.000000219 0.000000718 8 7 -0.000000117 -0.000000095 -0.000000257 9 7 -0.000000365 -0.000001726 -0.000000819 10 6 0.000000429 -0.000000368 0.000000509 11 6 0.000000603 0.000000143 0.000000611 12 6 0.000000244 0.000000047 0.000000363 13 6 -0.000000053 0.000000319 0.000000118 14 6 0.000000004 0.000000445 0.000000012 15 6 -0.000000263 0.000000591 -0.000000212 16 6 -0.000000053 0.000000149 -0.000000108 17 6 -0.000000138 -0.000000076 -0.000000177 18 6 -0.000000216 -0.000000298 -0.000000200 19 6 -0.000000797 -0.000001193 -0.000001152 20 6 -0.000000177 -0.000000567 -0.000000361 21 6 -0.000000200 -0.000000859 -0.000000345 22 6 -0.000000005 -0.000001155 -0.000000593 23 6 -0.000000161 -0.000001248 -0.000000491 24 6 -0.000000388 -0.000000973 -0.000000386 25 6 -0.000000200 -0.000000621 -0.000000493 26 6 0.000000105 0.000000540 0.000000238 27 6 0.000000047 0.000000533 0.000000062 28 6 -0.000000000 0.000000798 0.000000176 29 6 0.000000165 0.000000980 0.000000423 30 6 0.000000248 0.000001012 0.000000424 31 6 0.000000292 0.000000785 0.000000278 32 1 0.000000459 -0.000000632 0.000000533 33 1 0.000000516 0.000000286 0.000000763 34 1 -0.000000112 -0.000000058 -0.000000086 35 1 0.000000036 0.000000611 0.000000161 36 1 -0.000000092 -0.000000209 -0.000000210 37 1 -0.000000123 -0.000000727 -0.000000293 38 1 -0.000000237 -0.000001218 -0.000000567 39 1 -0.000000460 -0.000000976 -0.000000748 40 1 -0.000000323 -0.000000496 -0.000000516 41 1 -0.000000047 0.000000344 0.000000000 42 1 0.000000158 0.000001180 0.000000449 43 1 0.000000280 0.000001208 0.000000607 44 1 0.000000335 0.000000319 0.000000509 45 1 0.000000221 -0.000000082 0.000000328 46 1 -0.000000322 0.000000451 -0.000000360 47 1 -0.000000316 0.000000694 -0.000000316 48 1 -0.000000225 0.000000800 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001726 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000052 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -1.27D-11 DEPred=-2.41D-11 R= 5.28D-01 Trust test= 5.28D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00293 0.00327 0.00401 0.00747 Eigenvalues --- 0.00951 0.00967 0.01225 0.01354 0.01633 Eigenvalues --- 0.01803 0.01895 0.02047 0.02076 0.02078 Eigenvalues --- 0.02139 0.02148 0.02171 0.02184 0.02188 Eigenvalues --- 0.02194 0.02210 0.02217 0.02220 0.02237 Eigenvalues --- 0.02244 0.02263 0.02266 0.02294 0.02422 Eigenvalues --- 0.02446 0.02499 0.03156 0.04562 0.04699 Eigenvalues --- 0.04903 0.05036 0.05397 0.05538 0.05609 Eigenvalues --- 0.05627 0.05911 0.06421 0.06651 0.07060 Eigenvalues --- 0.07392 0.08496 0.08616 0.09734 0.12681 Eigenvalues --- 0.15009 0.15430 0.15705 0.15881 0.15949 Eigenvalues --- 0.15995 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16015 0.16037 0.16127 0.16768 0.18205 Eigenvalues --- 0.19013 0.19343 0.20482 0.21923 0.22186 Eigenvalues --- 0.22280 0.22919 0.23154 0.23371 0.23898 Eigenvalues --- 0.24264 0.24530 0.24676 0.24930 0.24993 Eigenvalues --- 0.25052 0.25092 0.25755 0.25896 0.26719 Eigenvalues --- 0.27531 0.28457 0.29525 0.29803 0.30812 Eigenvalues --- 0.32213 0.33424 0.34447 0.34479 0.34562 Eigenvalues --- 0.34642 0.34684 0.34766 0.34816 0.35333 Eigenvalues --- 0.35419 0.35457 0.35466 0.35490 0.35497 Eigenvalues --- 0.35659 0.35851 0.35967 0.36469 0.36694 Eigenvalues --- 0.39996 0.40437 0.40979 0.41802 0.42423 Eigenvalues --- 0.42974 0.44174 0.45494 0.45909 0.46742 Eigenvalues --- 0.46872 0.46942 0.47301 0.47647 0.47694 Eigenvalues --- 0.48075 0.48340 0.49254 0.51768 0.52469 Eigenvalues --- 0.52608 0.54315 0.54441 0.56583 0.59583 Eigenvalues --- 0.63460 0.68237 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.82444146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91626824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 -0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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0.00000 0.00703 D84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D88 0.01521 0.00000 0.00000 0.00000 0.00000 0.01521 D89 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00679 0.00000 0.00000 0.00000 0.00000 0.00679 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D95 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D99 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D100 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D101 -3.12630 0.00000 0.00000 0.00000 0.00000 -3.12630 D102 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.379024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975534 6.693351 2 9 0 -1.999297 10.813147 2.800566 3 9 0 2.382604 9.366920 -0.039965 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112725 11.201107 5.092210 6 7 0 2.117573 10.929015 5.949309 7 7 0 2.699221 12.613276 4.557549 8 7 0 -0.488850 7.381083 6.490147 9 7 0 3.764182 4.213637 11.972958 10 6 0 3.042216 11.800593 5.588991 11 6 0 1.476778 12.202170 4.271326 12 6 0 -0.110679 10.433580 5.114464 13 6 0 -0.055620 9.193675 4.182001 14 6 0 -1.352210 8.341257 4.377537 15 6 0 -1.363537 7.116940 3.455189 16 6 0 -1.474794 7.893208 5.807155 17 6 0 -2.183718 7.277523 8.049444 18 6 0 -0.864189 7.032598 7.768889 19 6 0 2.979996 4.694080 11.262084 20 6 0 0.123380 6.438856 8.679761 21 6 0 -0.114975 6.362649 10.059542 22 6 0 0.815626 5.789166 10.909371 23 6 0 2.015264 5.284084 10.388635 24 6 0 2.268875 5.361884 9.013069 25 6 0 1.328585 5.934715 8.171802 26 6 0 0.066466 9.647614 2.732748 27 6 0 1.182926 9.292710 1.975279 28 6 0 1.296071 9.724357 0.662988 29 6 0 0.330580 10.509360 0.053112 30 6 0 -0.787956 10.870532 0.796546 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996884 11.854826 6.094996 33 1 0 0.828058 12.596903 3.501726 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211719 8.974565 4.140773 36 1 0 -2.733750 7.069970 8.956132 37 1 0 -1.028761 6.770066 10.479516 38 1 0 0.624109 5.737083 11.975688 39 1 0 3.197494 4.971179 8.610940 40 1 0 1.519662 5.988918 7.105916 41 1 0 1.957306 8.680206 2.419940 42 1 0 0.453416 10.828090 -0.975814 43 1 0 -1.575995 11.482670 0.371980 44 1 0 -0.940591 11.085156 4.835917 45 1 0 -0.253856 10.109007 6.146636 46 1 0 -0.481164 6.499087 3.637247 47 1 0 -2.256675 6.513193 3.635040 48 1 0 -1.363553 7.424950 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439565 3.884177 5.596075 2.841718 0.000000 6 N 5.924570 5.184267 6.195303 3.083099 1.348469 7 N 7.625224 5.329496 5.637039 4.488334 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343261 12.684793 13.144405 9.009733 10.158723 10 C 7.206045 5.845273 6.167901 4.057591 2.080651 11 C 6.591850 4.021892 5.238931 3.800820 1.344810 12 C 4.083768 3.010826 5.824291 2.419702 1.444407 13 C 4.031163 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002632 5.874960 2.437150 3.842579 15 C 3.712792 3.807186 5.595721 2.955524 5.048974 16 C 1.735020 4.223828 7.158224 2.931730 4.260117 17 C 1.713265 6.331300 9.521314 4.976121 5.916611 18 C 2.540814 6.345490 8.773194 4.072116 5.333785 19 C 8.183771 11.568648 12.244534 7.975554 9.159446 20 C 3.979953 7.629227 9.471604 4.749107 6.043870 21 C 4.695789 8.720684 10.828832 6.073226 7.042181 22 C 6.069738 9.945697 11.625132 6.959506 7.950895 23 C 6.759701 10.211073 11.205364 6.762099 7.992362 24 C 6.292597 9.302083 9.900034 5.603870 7.127857 25 C 4.977782 7.982736 8.962372 4.465703 6.104537 26 C 5.259927 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146142 30 C 6.920197 2.342378 3.607361 4.795110 4.708991 31 C 5.599936 1.353007 4.065834 3.683851 3.679084 32 H 7.991426 6.920445 6.814200 4.782423 3.122707 33 H 6.776750 3.415751 5.039145 4.288998 2.135163 34 H 4.102361 4.776291 5.736520 0.976914 3.230742 35 H 2.842510 2.285095 6.224172 3.355001 4.112743 36 H 2.448123 7.241670 10.601077 6.039940 6.840435 37 H 4.419719 8.732394 11.359601 6.576963 7.296790 38 H 6.766782 10.808864 12.674539 7.981877 8.802078 39 H 7.118224 9.741440 9.737800 5.790585 7.452498 40 H 4.921524 7.361541 7.951050 3.614018 5.602457 41 H 6.555860 4.510989 2.589129 2.247994 3.769521 42 H 8.867519 4.503007 2.594725 5.988896 6.115125 43 H 7.361161 2.554501 4.507395 5.764526 5.439583 44 H 4.149047 2.310303 6.145746 3.358953 2.072496 45 H 3.492318 3.839083 6.765770 2.721350 2.042557 46 H 4.205338 4.649287 5.472433 2.619524 5.173625 47 H 3.462979 4.387732 6.570565 3.938629 5.954221 48 H 4.608690 3.469746 4.877637 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424529 0.000000 9 N 9.170168 11.255060 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941738 0.000000 11 C 2.201628 1.321097 5.659483 11.329785 2.085210 12 C 2.430540 3.599550 3.369459 10.036990 3.469098 13 C 3.295079 4.407250 2.966599 10.004532 4.286284 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923215 3.169514 10.357367 6.774982 16 C 4.705468 6.423625 1.304161 8.888376 5.976506 17 C 6.020388 8.031606 2.305366 7.756215 7.336374 18 C 5.232957 7.358978 1.377499 6.858757 6.538021 19 C 8.236733 10.379947 6.482612 1.162374 9.093425 20 C 5.620828 7.858184 2.461103 5.390007 6.842564 21 C 6.536818 8.789879 3.730627 4.829830 7.715239 22 C 7.260533 9.511154 4.874977 3.508203 8.330750 23 C 7.182154 9.390763 5.085882 2.591264 8.158192 24 C 6.356294 8.521710 4.248217 3.509324 7.333439 25 C 5.523135 7.716518 2.867580 4.831462 6.634453 26 C 4.024337 4.365369 4.423073 11.339430 4.652798 27 C 4.398178 4.471401 5.180076 11.507104 4.775495 28 C 5.483726 5.047998 6.529368 12.820882 5.623636 29 C 6.175320 5.506984 7.203679 13.910732 6.298111 30 C 5.915782 5.416890 6.684520 13.782176 6.205059 31 C 4.908995 4.866021 5.359353 12.562634 5.432099 32 H 2.100039 2.150098 6.347624 9.643254 1.081838 33 H 3.230380 2.148552 6.153835 12.274434 3.145358 34 H 3.243614 5.022893 1.912372 8.158648 4.380866 35 H 5.082661 6.126276 3.320696 10.941707 6.139023 36 H 6.889742 8.921488 3.349247 7.712522 8.190129 37 H 6.907898 9.116504 4.071844 5.633649 8.111491 38 H 8.093445 10.325547 5.833745 3.490123 9.132540 39 H 6.614100 8.664866 4.888203 3.492588 7.469751 40 H 5.108796 7.194974 2.520201 5.646024 6.196353 41 H 4.187992 4.537494 4.923208 10.699308 4.577853 42 H 7.122985 6.232867 8.277094 14.912506 7.123504 43 H 6.712344 6.088902 7.445593 14.694863 6.974679 44 H 3.258280 3.957382 4.081752 10.967680 4.116032 45 H 2.516947 4.185358 2.759491 9.211191 3.746534 46 H 5.632346 6.953064 2.986136 9.629658 6.658038 47 H 6.632448 7.913466 3.468440 10.538479 7.736457 48 H 6.078360 6.931869 4.176265 11.318949 6.977373 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669654 18 C 6.666150 4.379547 4.264950 3.667700 4.343325 19 C 10.368307 8.960322 8.921260 8.914421 9.256573 20 C 7.381177 5.359473 5.277396 4.930074 5.474201 21 C 8.374792 6.405178 6.524088 6.142543 6.763531 22 C 9.253507 7.483954 7.589944 7.340132 7.878869 23 C 9.250479 7.671624 7.622057 7.537870 7.927694 24 C 8.360685 6.825210 6.589773 6.593715 6.867654 25 C 7.383541 5.626597 5.334356 5.232070 5.558024 26 C 3.298782 2.514297 1.523581 2.534667 2.995186 27 C 3.717948 3.581826 2.532475 3.619810 3.661773 28 C 4.380903 4.722031 3.806855 4.766994 4.654946 29 C 4.687505 5.081115 4.350621 5.121826 5.094376 30 C 4.356188 4.392499 3.848308 4.420306 4.635636 31 C 3.665467 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581288 4.861187 5.902140 34 H 4.384358 2.658528 1.921933 2.474185 3.066788 35 H 4.903008 2.737000 2.167596 1.093569 2.154115 36 H 8.124988 5.740452 5.871527 4.948571 5.669221 37 H 8.621317 6.561097 6.817593 6.309311 7.040850 38 H 10.093641 8.347059 8.552872 8.271606 8.857407 39 H 8.606994 7.280603 6.930203 7.069578 7.210345 40 H 6.829440 5.136040 4.615328 4.607082 4.786761 41 H 4.007839 3.822478 2.724037 3.860048 3.813599 42 H 5.519768 6.129055 5.434472 6.172761 6.058691 43 H 5.004198 5.073351 4.697584 5.095394 5.348916 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862250 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607509 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451146 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540807 4.942047 3.762361 2.451474 2.423657 25 C 4.157666 3.762231 2.485145 3.717011 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547114 10.517681 7.363233 28 C 6.123174 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868766 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935453 7.048817 8.888708 7.142673 33 H 5.722139 7.618946 7.213450 11.283111 8.076519 34 H 2.428647 4.176596 3.161358 7.096284 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939027 37 H 4.826111 2.738008 2.728279 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673442 3.406809 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778871 4.033084 2.685432 4.591613 2.151519 41 H 4.885888 7.127897 6.267910 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135191 5.003137 9.874840 6.123338 45 H 2.552587 3.919484 3.531077 8.120778 4.475381 46 H 2.763942 4.792926 4.183516 8.565968 5.078981 47 H 2.689585 4.480679 4.392893 9.428875 5.578476 48 H 3.434301 5.703897 5.399619 10.234309 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031552 9.072266 9.025010 7.915839 6.705361 27 C 8.696271 9.603527 9.356625 8.133952 7.049415 28 C 10.079056 10.986579 10.715478 9.471081 8.410989 29 C 10.840774 11.847947 11.703191 10.513530 9.372114 30 C 10.323614 11.430703 11.448782 10.353775 9.123401 31 C 8.969946 10.100834 10.180202 9.137475 7.875348 32 H 7.923952 8.372027 8.095480 7.325261 6.817673 33 H 9.097263 10.060747 10.115151 9.208493 8.151374 34 H 5.105018 5.998742 5.843246 4.725105 3.531870 35 H 6.800756 8.070038 8.397787 7.540985 6.166332 36 H 2.928447 4.248961 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040574 8.662396 7.387671 6.404446 42 H 11.918151 12.914316 12.740724 11.530528 10.411048 43 H 11.054323 12.213617 12.314746 11.265676 10.002680 44 H 7.090132 8.247342 8.556996 7.778503 6.542502 45 H 5.418978 6.518317 6.813468 6.092273 4.902054 46 H 6.434173 7.420878 7.299974 6.144542 4.914865 47 H 6.773756 7.929637 8.085246 7.122451 5.811277 48 H 7.826412 8.928563 8.928060 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608464 6.429619 7.194194 7.206740 33 H 3.141601 3.657002 4.065586 4.061805 3.593029 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761459 4.039084 4.996175 5.052509 4.099469 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336199 9.142064 10.511750 11.159750 10.518161 38 H 10.051624 10.628403 12.013620 12.845567 12.382223 39 H 8.137906 8.171053 9.453997 10.589006 10.571231 40 H 5.884083 6.111618 7.450827 8.461108 8.304421 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430344 46 H 3.321330 3.651802 4.733619 5.439415 5.222378 47 H 4.004460 4.723492 5.636193 5.957637 5.403757 48 H 2.662980 3.187357 3.924483 4.233587 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012214 4.960231 0.000000 35 H 2.828394 7.117700 4.771788 3.478053 0.000000 36 H 7.849492 8.739701 8.543068 5.218978 5.204583 37 H 9.141227 8.386650 9.278435 5.634992 6.814607 38 H 11.036368 9.131535 10.904437 7.023334 8.939190 39 H 9.432245 7.372489 9.479977 5.012400 8.078929 40 H 7.115656 6.447283 7.558701 2.743544 5.624000 41 H 3.368800 5.267270 4.217343 3.169807 4.519810 42 H 3.389592 7.975382 4.828812 6.929638 6.059534 43 H 2.135645 7.996774 4.100768 6.553034 4.571491 44 H 2.804012 5.153284 2.682083 3.640362 2.559997 45 H 4.103361 4.595578 3.788893 2.553410 3.023851 46 H 4.246712 7.401174 6.238252 2.643509 3.062083 47 H 4.425519 8.584371 6.822381 3.876358 2.513193 48 H 3.063952 7.871549 5.722870 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305998 0.000000 38 H 4.708452 2.457145 0.000000 39 H 6.301090 4.958710 4.304702 0.000000 40 H 4.762718 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804657 10.087205 7.322802 5.421525 42 H 11.087156 12.242915 13.917215 11.564567 9.479917 43 H 9.721110 11.165589 13.133859 11.535431 9.225524 44 H 6.026052 7.104785 9.056848 8.291879 6.097325 45 H 4.824820 5.524749 7.339100 6.661973 4.587016 46 H 5.804360 6.869493 8.445820 6.372177 4.036736 47 H 5.371371 6.958492 8.858198 7.542237 5.155828 48 H 6.700590 8.106206 9.917880 8.081842 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474208 5.982103 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490737 6.394844 6.057782 4.762343 4.402297 47 H 4.891834 6.871892 5.983860 4.906835 4.821750 48 H 3.550203 5.130735 4.544281 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830483810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000010 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2350 2302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1361 251. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000218 -0.000000065 2 9 0.000000394 0.000000755 0.000000423 3 9 0.000000014 0.000000728 0.000000078 4 8 -0.000000038 0.000000096 -0.000000036 5 7 0.000000399 -0.000000131 0.000000528 6 7 0.000000195 -0.000000259 0.000000322 7 7 0.000000675 -0.000000084 0.000000700 8 7 -0.000000096 -0.000000153 -0.000000150 9 7 -0.000000458 -0.000001672 -0.000000909 10 6 0.000000482 -0.000000414 0.000000562 11 6 0.000000364 -0.000000053 0.000000716 12 6 0.000000235 0.000000258 0.000000333 13 6 0.000000146 0.000000277 0.000000134 14 6 -0.000000090 0.000000327 -0.000000019 15 6 -0.000000221 0.000000655 -0.000000222 16 6 -0.000000214 0.000000335 -0.000000028 17 6 -0.000000059 -0.000000141 -0.000000195 18 6 -0.000000086 -0.000000246 -0.000000212 19 6 -0.000000151 -0.000001580 -0.000000555 20 6 -0.000000236 -0.000000571 -0.000000455 21 6 -0.000000196 -0.000000755 -0.000000405 22 6 -0.000000406 -0.000001047 -0.000000480 23 6 -0.000000390 -0.000001109 -0.000000745 24 6 -0.000000323 -0.000000880 -0.000000776 25 6 -0.000000342 -0.000000642 -0.000000516 26 6 0.000000062 0.000000542 0.000000201 27 6 0.000000018 0.000000508 0.000000192 28 6 0.000000125 0.000000717 0.000000218 29 6 0.000000131 0.000001042 0.000000299 30 6 0.000000146 0.000001049 0.000000523 31 6 0.000000008 0.000000829 0.000000508 32 1 0.000000488 -0.000000612 0.000000533 33 1 0.000000511 0.000000303 0.000000725 34 1 -0.000000056 -0.000000094 -0.000000114 35 1 0.000000021 0.000000583 0.000000135 36 1 -0.000000151 -0.000000259 -0.000000178 37 1 -0.000000134 -0.000000770 -0.000000295 38 1 -0.000000231 -0.000001272 -0.000000503 39 1 -0.000000392 -0.000000974 -0.000000729 40 1 -0.000000293 -0.000000446 -0.000000505 41 1 -0.000000068 0.000000345 -0.000000019 42 1 0.000000167 0.000001189 0.000000395 43 1 0.000000286 0.000001212 0.000000587 44 1 0.000000333 0.000000280 0.000000549 45 1 0.000000273 -0.000000047 0.000000281 46 1 -0.000000312 0.000000453 -0.000000354 47 1 -0.000000317 0.000000701 -0.000000311 48 1 -0.000000216 0.000000809 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000046 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -2.23D-11 DEPred=-4.38D-12 R= 5.09D+00 Trust test= 5.09D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00303 0.00327 0.00403 0.00739 Eigenvalues --- 0.00946 0.00970 0.01199 0.01372 0.01632 Eigenvalues --- 0.01804 0.01893 0.02047 0.02075 0.02078 Eigenvalues --- 0.02139 0.02147 0.02172 0.02184 0.02189 Eigenvalues --- 0.02194 0.02211 0.02218 0.02221 0.02237 Eigenvalues --- 0.02244 0.02263 0.02267 0.02294 0.02418 Eigenvalues --- 0.02448 0.02499 0.03150 0.04563 0.04699 Eigenvalues --- 0.04860 0.05033 0.05398 0.05542 0.05608 Eigenvalues --- 0.05627 0.05897 0.06411 0.06657 0.07057 Eigenvalues --- 0.07391 0.08504 0.08610 0.09736 0.12689 Eigenvalues --- 0.15046 0.15429 0.15696 0.15873 0.15950 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16015 0.16039 0.16131 0.16773 0.18177 Eigenvalues --- 0.18984 0.19369 0.20540 0.21890 0.22186 Eigenvalues --- 0.22226 0.22919 0.23141 0.23377 0.23904 Eigenvalues --- 0.24275 0.24546 0.24678 0.24930 0.24994 Eigenvalues --- 0.25052 0.25097 0.25755 0.25881 0.26729 Eigenvalues --- 0.27536 0.28473 0.29525 0.29806 0.30798 Eigenvalues --- 0.32240 0.33410 0.34449 0.34482 0.34562 Eigenvalues --- 0.34660 0.34683 0.34776 0.34821 0.35333 Eigenvalues --- 0.35419 0.35457 0.35466 0.35490 0.35495 Eigenvalues --- 0.35659 0.35852 0.35966 0.36468 0.36733 Eigenvalues --- 0.39991 0.40446 0.41049 0.41822 0.42418 Eigenvalues --- 0.42986 0.44160 0.45500 0.45859 0.46722 Eigenvalues --- 0.46871 0.46942 0.47331 0.47654 0.47703 Eigenvalues --- 0.48074 0.48326 0.49198 0.51738 0.52455 Eigenvalues --- 0.52676 0.54277 0.54377 0.56585 0.59568 Eigenvalues --- 0.63434 0.68209 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.79889196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91363350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 -0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D2 3.11762 -0.00000 0.00000 -0.00001 -0.00001 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.14110 D30 0.92238 -0.00000 0.00000 -0.00000 -0.00000 0.92238 D31 3.03909 0.00000 0.00000 -0.00000 -0.00000 3.03908 D32 -1.13062 -0.00000 0.00000 -0.00000 -0.00000 -1.13062 D33 3.05158 -0.00000 0.00000 -0.00000 -0.00000 3.05158 D34 -1.11491 0.00000 0.00000 -0.00000 -0.00000 -1.11491 D35 0.99857 -0.00000 0.00000 -0.00000 -0.00000 0.99857 D36 -1.14310 0.00000 0.00000 -0.00000 -0.00000 -1.14310 D37 0.97360 0.00000 0.00000 -0.00000 -0.00000 0.97360 D38 3.08708 -0.00000 0.00000 -0.00000 -0.00000 3.08708 D39 -1.05210 0.00000 0.00000 -0.00000 -0.00000 -1.05210 D40 1.07622 0.00000 0.00000 -0.00000 -0.00000 1.07622 D41 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D42 3.11993 -0.00000 0.00000 -0.00000 -0.00000 3.11993 D43 -1.03494 -0.00000 0.00000 -0.00000 -0.00000 -1.03494 D44 1.02936 0.00000 0.00000 0.00000 0.00000 1.02936 D45 1.01390 -0.00000 0.00000 -0.00000 -0.00000 1.01390 D46 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D47 -1.07667 0.00000 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0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.834351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975536 6.693353 2 9 0 -1.999296 10.813152 2.800569 3 9 0 2.382593 9.366905 -0.039972 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117573 10.929021 5.949314 7 7 0 2.699237 12.613264 4.557540 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764183 4.213637 11.972957 10 6 0 3.042222 11.800590 5.588993 11 6 0 1.476794 12.202161 4.271314 12 6 0 -0.110675 10.433587 5.114462 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352211 8.341263 4.377540 15 6 0 -1.363540 7.116945 3.455194 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183721 7.277521 8.049445 18 6 0 -0.864190 7.032601 7.768892 19 6 0 2.979997 4.694080 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114991 6.362616 10.059540 22 6 0 0.815610 5.789133 10.909367 23 6 0 2.015264 5.284084 10.388635 24 6 0 2.268890 5.361918 9.013073 25 6 0 1.328599 5.934748 8.171808 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296063 9.724348 0.662984 29 6 0 0.330573 10.509352 0.053109 30 6 0 -0.787960 10.870530 0.796545 31 6 0 -0.899101 10.438702 2.107758 32 1 0 3.996888 11.854824 6.095004 33 1 0 0.828081 12.596888 3.501706 34 1 0 0.904310 7.985730 5.327960 35 1 0 -2.211720 8.974572 4.140776 36 1 0 -2.733754 7.069966 8.956131 37 1 0 -1.028790 6.770006 10.479511 38 1 0 0.624081 5.737024 11.975681 39 1 0 3.197521 4.971239 8.610947 40 1 0 1.519687 5.988977 7.105925 41 1 0 1.957300 8.680199 2.419937 42 1 0 0.453406 10.828079 -0.975818 43 1 0 -1.575999 11.482669 0.371980 44 1 0 -0.940586 11.085165 4.835915 45 1 0 -0.253852 10.109016 6.146634 46 1 0 -0.481166 6.499092 3.637253 47 1 0 -2.256677 6.513199 3.635047 48 1 0 -1.363556 7.424954 2.406751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636074 4.240967 4.791532 0.000000 5 N 5.439572 3.884178 5.596080 2.841715 0.000000 6 N 5.924573 5.184268 6.195320 3.083103 1.348469 7 N 7.625232 5.329500 5.637040 4.488325 2.190217 8 N 2.553774 5.260562 7.404805 2.760861 4.371710 9 N 9.343262 12.684794 13.144406 9.009734 10.158724 10 C 7.206049 5.845276 6.167915 4.057589 2.080651 11 C 6.591860 4.021895 5.238924 3.800809 1.344810 12 C 4.083776 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712788 3.807186 5.595714 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260118 17 C 1.713265 6.331303 9.521313 4.976123 5.916620 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568649 12.244535 7.975555 9.159448 20 C 3.979953 7.629228 9.471604 4.749109 6.043874 21 C 4.695788 8.720696 10.828842 6.073238 7.042209 22 C 6.069737 9.945707 11.625141 6.959517 7.950919 23 C 6.759702 10.211074 11.205364 6.762100 7.992365 24 C 6.292598 9.302074 9.900024 5.603860 7.127836 25 C 4.977783 7.982726 8.962362 4.465691 6.104514 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708994 31 C 5.599937 1.353007 4.065834 3.683851 3.679086 32 H 7.991429 6.920448 6.814221 4.782424 3.122707 33 H 6.776763 3.415753 5.039125 4.288983 2.135163 34 H 4.102362 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039943 6.840446 37 H 4.419718 8.732415 11.359619 6.576983 7.296837 38 H 6.766781 10.808879 12.674554 7.981892 8.802115 39 H 7.118226 9.741425 9.737781 5.790566 7.452460 40 H 4.921526 7.361522 7.951028 3.613990 5.602410 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492327 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649288 5.472427 2.619523 5.173622 47 H 3.462972 4.387732 6.570558 3.938628 5.954220 48 H 4.608686 3.469747 4.877629 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170168 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728222 9.941735 0.000000 11 C 2.201628 1.321097 5.659480 11.329783 2.085211 12 C 2.430539 3.599551 3.369461 10.036995 3.469098 13 C 3.295083 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733298 6.923211 3.169514 10.357365 6.774981 16 C 4.705467 6.423624 1.304161 8.888376 5.976505 17 C 6.020392 8.031615 2.305366 7.756216 7.336379 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236734 10.379943 6.482613 1.162374 9.093422 20 C 5.620830 7.858185 2.461103 5.390008 6.842564 21 C 6.536846 8.789908 3.730630 4.829831 7.715267 22 C 7.260557 9.511179 4.874979 3.508204 8.330774 23 C 7.182155 9.390760 5.085882 2.591265 8.158190 24 C 6.356269 8.521679 4.248214 3.509325 7.333408 25 C 5.523108 7.716487 2.867577 4.831462 6.634421 26 C 4.024345 4.365369 4.423073 11.339431 4.652804 27 C 4.398191 4.471400 5.180075 11.507105 4.775505 28 C 5.483740 5.048000 6.529368 12.820883 5.623649 29 C 6.175332 5.506988 7.203678 13.910733 6.298123 30 C 5.915790 5.416895 6.684519 13.782177 6.205068 31 C 4.909001 4.866024 5.359353 12.562636 5.432106 32 H 2.100039 2.150098 6.347620 9.643248 1.081838 33 H 3.230380 2.148552 6.153833 12.274433 3.145358 34 H 3.243617 5.022886 1.912373 8.158649 4.380864 35 H 5.082662 6.126277 3.320697 10.941708 6.139024 36 H 6.889748 8.921500 3.349247 7.712525 8.190136 37 H 6.907944 9.116556 4.071849 5.633648 8.111540 38 H 8.093483 10.325589 5.833748 3.490123 9.132581 39 H 6.614057 8.664811 4.888199 3.492589 7.469696 40 H 5.108743 7.194914 2.520194 5.646024 6.196293 41 H 4.188006 4.537491 4.923207 10.699308 4.577862 42 H 7.122998 6.232873 8.277093 14.912507 7.123518 43 H 6.712351 6.088908 7.445593 14.694864 6.974688 44 H 3.258278 3.957385 4.081755 10.967685 4.116033 45 H 2.516943 4.185358 2.759493 9.211196 3.746531 46 H 5.632348 6.953057 2.986135 9.629655 6.658036 47 H 6.632449 7.913462 3.468439 10.538476 7.736456 48 H 6.078363 6.931865 4.176265 11.318947 6.977374 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559634 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666154 4.379553 4.264953 3.667700 4.343322 19 C 10.368306 8.960326 8.921262 8.914421 9.256571 20 C 7.381181 5.359479 5.277398 4.930074 5.474198 21 C 8.374821 6.405202 6.524101 6.142546 6.763525 22 C 9.253532 7.483975 7.589955 7.340135 7.878862 23 C 9.250479 7.671629 7.622059 7.537870 7.927691 24 C 8.360660 6.825198 6.589764 6.593712 6.867655 25 C 7.383514 5.626582 5.334346 5.232067 5.558025 26 C 3.298777 2.514298 1.523581 2.534666 2.995183 27 C 3.717941 3.581828 2.532475 3.619808 3.661768 28 C 4.380898 4.722032 3.806855 4.766992 4.654941 29 C 4.687503 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625633 33 H 1.081173 2.856942 3.581280 4.861184 5.902130 34 H 4.384351 2.658530 1.921933 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154114 36 H 8.125002 5.740463 5.871530 4.948571 5.669216 37 H 8.621367 6.561137 6.817615 6.309318 7.040842 38 H 10.093681 8.347089 8.552888 8.271610 8.857399 39 H 8.606948 7.280578 6.930186 7.069572 7.210348 40 H 6.829386 5.136007 4.615304 4.607074 4.786768 41 H 4.007830 3.822480 2.724038 3.860045 3.813593 42 H 5.519767 6.129056 5.434472 6.172759 6.058686 43 H 5.004201 5.073350 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812213 4.222801 45 H 3.300488 1.091433 2.176446 2.731490 4.174655 46 H 6.063055 4.218964 2.781841 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862243 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547115 10.517682 7.363234 28 C 6.123172 8.523829 7.899754 11.852432 8.742905 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722953 9.089300 31 C 4.527306 6.851785 6.606904 11.482585 7.761151 32 H 6.761398 7.935456 7.048817 8.888703 7.142671 33 H 5.722140 7.618960 7.213456 11.283111 8.076523 34 H 2.428647 4.176598 3.161360 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699555 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738003 2.728279 4.581732 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752877 6.897268 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774740 8.661644 13.617503 9.866467 44 H 3.378939 5.135202 5.003145 9.874846 6.123345 45 H 2.552589 3.919495 3.531085 8.120784 4.475389 46 H 2.763942 4.792920 4.183512 8.565965 5.078976 47 H 2.689584 4.480672 4.392888 9.428872 5.578472 48 H 3.434301 5.703893 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072276 9.025011 7.915830 6.705351 27 C 8.696282 9.603537 9.356626 8.133942 7.049404 28 C 10.079066 10.986588 10.715479 9.471071 8.410979 29 C 10.840784 11.847957 11.703192 10.513521 9.372104 30 C 10.323625 11.430713 11.448783 10.353766 9.123391 31 C 8.969958 10.100844 10.180203 9.137466 7.875338 32 H 7.923979 8.372051 8.095476 7.325227 6.817638 33 H 9.097292 10.060772 10.115152 9.208469 8.151349 34 H 5.105029 5.998751 5.843247 4.725096 3.531858 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928443 4.248959 5.272060 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662396 7.387661 6.404435 42 H 11.918161 12.914326 12.740725 11.530518 10.411038 43 H 11.054334 12.213627 12.314747 11.265667 10.002671 44 H 7.090157 8.247363 8.557002 7.778492 6.542490 45 H 5.419006 6.518340 6.813474 6.092261 4.902039 46 H 6.434165 7.420870 7.299970 6.144543 4.914867 47 H 6.773744 7.929625 8.085243 7.122456 5.811283 48 H 7.826407 8.928558 8.928057 7.816282 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429636 7.194210 7.206752 33 H 3.141588 3.656983 4.065567 4.061791 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294929 8.307421 9.594867 10.024135 9.209194 37 H 8.336219 9.142083 10.511769 11.159769 10.518181 38 H 10.051640 10.628418 12.013635 12.845583 12.382238 39 H 8.137889 8.171035 9.453978 10.588989 10.571214 40 H 5.884060 6.111595 7.450805 8.461087 8.304401 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662977 3.187351 3.924476 4.233582 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431599 5.012214 4.960221 0.000000 35 H 2.828393 7.117701 4.771790 3.478053 0.000000 36 H 7.849494 8.739706 8.543085 5.218981 5.204584 37 H 9.141247 8.386699 9.278486 5.635010 6.814616 38 H 11.036384 9.131576 10.904477 7.023347 8.939196 39 H 9.432229 7.372429 9.479932 5.012383 8.078923 40 H 7.115636 6.447220 7.558651 2.743515 5.623992 41 H 3.368800 5.267284 4.217323 3.169806 4.519808 42 H 3.389592 7.975399 4.828798 6.929638 6.059532 43 H 2.135646 7.996785 4.100765 6.553034 4.571489 44 H 2.804011 5.153283 2.682090 3.640363 2.560000 45 H 4.103360 4.595575 3.788897 2.553412 3.023851 46 H 4.246711 7.401174 6.238239 2.643506 3.062083 47 H 4.425517 8.584371 6.822374 3.876357 2.513193 48 H 3.063951 7.871551 5.722858 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708447 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804675 10.087220 7.322782 5.421501 42 H 11.087156 12.242934 13.917231 11.564550 9.479897 43 H 9.721111 11.165609 13.133875 11.535415 9.225505 44 H 6.026064 7.104826 9.056879 8.291857 6.097296 45 H 4.824833 5.524793 7.339133 6.661949 4.586982 46 H 5.804353 6.869482 8.445809 6.372182 4.036746 47 H 5.371362 6.958473 8.858182 7.542248 5.155845 48 H 6.700585 8.106200 9.917874 8.081843 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057781 4.762344 4.402297 47 H 4.891828 6.871886 5.983858 4.906837 4.821750 48 H 3.550196 5.130730 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829932031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1108 585. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 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 -0.000000080 0.000000213 0.000000046 2 9 0.000000168 0.000000846 0.000000503 3 9 -0.000000038 0.000000760 0.000000128 4 8 0.000000023 0.000000113 -0.000000156 5 7 0.000000201 0.000000035 0.000000340 6 7 0.000000563 -0.000000436 0.000000669 7 7 0.000000364 -0.000000296 0.000000764 8 7 -0.000000122 -0.000000018 -0.000000186 9 7 -0.000000455 -0.000001663 -0.000000910 10 6 0.000000434 -0.000000301 0.000000378 11 6 0.000000694 0.000000266 0.000000627 12 6 0.000000256 -0.000000061 0.000000326 13 6 0.000000036 0.000000378 0.000000161 14 6 -0.000000008 0.000000437 -0.000000000 15 6 -0.000000265 0.000000566 -0.000000207 16 6 -0.000000077 0.000000088 -0.000000148 17 6 -0.000000076 -0.000000083 -0.000000226 18 6 -0.000000256 -0.000000365 -0.000000155 19 6 -0.000000320 -0.000001504 -0.000000714 20 6 -0.000000208 -0.000000538 -0.000000352 21 6 -0.000000194 -0.000000810 -0.000000463 22 6 -0.000000209 -0.000001058 -0.000000527 23 6 -0.000000407 -0.000001105 -0.000000633 24 6 -0.000000381 -0.000000939 -0.000000696 25 6 -0.000000268 -0.000000634 -0.000000484 26 6 0.000000119 0.000000528 0.000000247 27 6 0.000000089 0.000000534 0.000000026 28 6 -0.000000066 0.000000825 0.000000187 29 6 0.000000170 0.000000971 0.000000438 30 6 0.000000296 0.000000990 0.000000407 31 6 0.000000199 0.000000843 0.000000267 32 1 0.000000432 -0.000000640 0.000000533 33 1 0.000000498 0.000000285 0.000000781 34 1 -0.000000142 -0.000000074 0.000000009 35 1 0.000000032 0.000000621 0.000000157 36 1 -0.000000064 -0.000000213 -0.000000222 37 1 -0.000000095 -0.000000731 -0.000000293 38 1 -0.000000205 -0.000001244 -0.000000515 39 1 -0.000000400 -0.000001009 -0.000000719 40 1 -0.000000321 -0.000000501 -0.000000493 41 1 -0.000000042 0.000000342 0.000000015 42 1 0.000000158 0.000001176 0.000000465 43 1 0.000000283 0.000001207 0.000000609 44 1 0.000000344 0.000000299 0.000000486 45 1 0.000000213 -0.000000045 0.000000373 46 1 -0.000000320 0.000000453 -0.000000362 47 1 -0.000000329 0.000000685 -0.000000319 48 1 -0.000000225 0.000000806 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001663 RMS 0.000000511 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 0.000000050 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 2.23D-11 DEPred=-7.83D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00193 0.00291 0.00327 0.00402 0.00751 Eigenvalues --- 0.00954 0.00964 0.01203 0.01355 0.01633 Eigenvalues --- 0.01803 0.01896 0.02048 0.02075 0.02078 Eigenvalues --- 0.02139 0.02148 0.02172 0.02184 0.02189 Eigenvalues --- 0.02194 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02244 0.02263 0.02267 0.02295 0.02421 Eigenvalues --- 0.02448 0.02499 0.03158 0.04564 0.04701 Eigenvalues --- 0.04900 0.05032 0.05389 0.05538 0.05608 Eigenvalues --- 0.05623 0.05920 0.06449 0.06663 0.07060 Eigenvalues --- 0.07391 0.08509 0.08605 0.09743 0.12677 Eigenvalues --- 0.14997 0.15431 0.15721 0.15883 0.15950 Eigenvalues --- 0.15992 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16015 0.16039 0.16131 0.16766 0.18245 Eigenvalues --- 0.19001 0.19359 0.20531 0.21933 0.22188 Eigenvalues --- 0.22304 0.22916 0.23149 0.23376 0.23902 Eigenvalues --- 0.24269 0.24545 0.24687 0.24931 0.24994 Eigenvalues --- 0.25061 0.25098 0.25756 0.25905 0.26717 Eigenvalues --- 0.27519 0.28450 0.29525 0.29795 0.30778 Eigenvalues --- 0.32245 0.33407 0.34451 0.34486 0.34562 Eigenvalues --- 0.34664 0.34689 0.34786 0.34836 0.35333 Eigenvalues --- 0.35419 0.35458 0.35466 0.35490 0.35496 Eigenvalues --- 0.35659 0.35851 0.35969 0.36480 0.36774 Eigenvalues --- 0.40024 0.40463 0.41080 0.41833 0.42421 Eigenvalues --- 0.42959 0.44260 0.45497 0.45796 0.46702 Eigenvalues --- 0.46893 0.46946 0.47337 0.47659 0.47713 Eigenvalues --- 0.48075 0.48304 0.49168 0.51715 0.52461 Eigenvalues --- 0.52716 0.54260 0.54493 0.56587 0.59546 Eigenvalues --- 0.63369 0.68277 1.26556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.01933357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93419865D-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 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.279152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.975539 6.693352 2 9 0 -1.999296 10.813145 2.800567 3 9 0 2.382607 9.366923 -0.039964 4 8 0 1.081474 8.427444 4.474813 5 7 0 1.112723 11.201110 5.092208 6 7 0 2.117576 10.929019 5.949300 7 7 0 2.699209 12.613289 4.557545 8 7 0 -0.488849 7.381080 6.490146 9 7 0 3.764176 4.213626 11.972958 10 6 0 3.042213 11.800603 5.588983 11 6 0 1.476767 12.202179 4.271326 12 6 0 -0.110678 10.433578 5.114465 13 6 0 -0.055618 9.193674 4.182002 14 6 0 -1.352208 8.341254 4.377536 15 6 0 -1.363533 7.116937 3.455189 16 6 0 -1.474792 7.893207 5.807155 17 6 0 -2.183716 7.277528 8.049446 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979992 4.694071 11.262085 20 6 0 0.123380 6.438855 8.679762 21 6 0 -0.114971 6.362656 10.059544 22 6 0 0.815628 5.789171 10.909373 23 6 0 2.015261 5.284078 10.388635 24 6 0 2.268869 5.361870 9.013068 25 6 0 1.328580 5.934703 8.171802 26 6 0 0.066467 9.647613 2.732749 27 6 0 1.182928 9.292711 1.975279 28 6 0 1.296073 9.724359 0.662989 29 6 0 0.330582 10.509361 0.053113 30 6 0 -0.787955 10.870532 0.796547 31 6 0 -0.899098 10.438700 2.107758 32 1 0 3.996883 11.854839 6.094983 33 1 0 0.828042 12.596912 3.501731 34 1 0 0.904312 7.985725 5.327958 35 1 0 -2.211717 8.974562 4.140771 36 1 0 -2.733748 7.069978 8.956135 37 1 0 -1.028753 6.770082 10.479518 38 1 0 0.624114 5.737095 11.975691 39 1 0 3.197484 4.971156 8.610938 40 1 0 1.519654 5.988900 7.105915 41 1 0 1.957308 8.680207 2.419940 42 1 0 0.453418 10.828092 -0.975813 43 1 0 -1.575994 11.482670 0.371981 44 1 0 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6.331297 9.521315 4.976120 5.916609 18 C 2.540814 6.345489 8.773195 4.072117 5.333788 19 C 8.183771 11.568650 12.244538 7.975557 9.159456 20 C 3.979953 7.629227 9.471606 4.749108 6.043875 21 C 4.695789 8.720681 10.828831 6.073225 7.042180 22 C 6.069738 9.945695 11.625133 6.959506 7.950897 23 C 6.759701 10.211074 11.205367 6.762101 7.992371 24 C 6.292597 9.302086 9.900039 5.603875 7.127871 25 C 4.977782 7.982739 8.962377 4.465708 6.104551 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418206 3.622067 2.346475 2.647007 3.655429 28 C 7.587694 4.076046 1.342557 4.032126 4.672515 29 C 7.833789 3.615124 2.350454 4.944658 5.146138 30 C 6.920195 2.342378 3.607361 4.795110 4.708987 31 C 5.599933 1.353007 4.065834 3.683852 3.679081 32 H 7.991428 6.920439 6.814191 4.782426 3.122707 33 H 6.776740 3.415742 5.039157 4.289006 2.135163 34 H 4.102360 4.776291 5.736519 0.976913 3.230746 35 H 2.842510 2.285094 6.224172 3.355001 4.112743 36 H 2.448124 7.241666 10.601077 6.039940 6.840433 37 H 4.419720 8.732388 11.359598 6.576960 7.296783 38 H 6.766782 10.808861 12.674538 7.981875 8.802076 39 H 7.118224 9.741446 9.737808 5.790592 7.452518 40 H 4.921523 7.361547 7.951058 3.614028 5.602477 41 H 6.555860 4.510989 2.589129 2.247994 3.769521 42 H 8.867518 4.503007 2.594725 5.988896 6.115121 43 H 7.361158 2.554501 4.507395 5.764526 5.439579 44 H 4.149036 2.310304 6.145749 3.358953 2.072496 45 H 3.492315 3.839085 6.765769 2.721348 2.042557 46 H 4.205341 4.649289 5.472436 2.619524 5.173626 47 H 3.462984 4.387733 6.570566 3.938629 5.954221 48 H 4.608693 3.469749 4.877637 3.355596 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435520 6.424537 0.000000 9 N 9.170183 11.255081 7.627727 0.000000 10 C 1.320773 1.357193 5.728235 9.941760 0.000000 11 C 2.201628 1.321097 5.659488 11.329799 2.085210 12 C 2.430540 3.599551 3.369460 10.036993 3.469098 13 C 3.295078 4.407253 2.966600 10.004534 4.286284 14 C 4.605037 5.890388 2.475974 10.045155 5.722380 15 C 5.733296 6.923218 3.169513 10.357365 6.774983 16 C 4.705472 6.423627 1.304161 8.888376 5.976510 17 C 6.020392 8.031605 2.305366 7.756215 7.336377 18 C 5.232964 7.358983 1.377499 6.858757 6.538029 19 C 8.236748 10.379967 6.482613 1.162374 9.093446 20 C 5.620838 7.858194 2.461103 5.390008 6.842576 21 C 6.536822 8.789882 3.730626 4.829831 7.715245 22 C 7.260539 9.511161 4.874976 3.508204 8.330759 23 C 7.182167 9.390779 5.085882 2.591265 8.158210 24 C 6.356313 8.521735 4.248217 3.509325 7.333465 25 C 5.523154 7.716540 2.867581 4.831462 6.634476 26 C 4.024332 4.365369 4.423074 11.339433 4.652795 27 C 4.398172 4.471403 5.180077 11.507108 4.775491 28 C 5.483718 5.047997 6.529369 12.820886 5.623629 29 C 6.175312 5.506979 7.203680 13.910735 6.298103 30 C 5.915775 5.416883 6.684520 13.782179 6.205051 31 C 4.908990 4.866016 5.359354 12.562637 5.432093 32 H 2.100039 2.150098 6.347634 9.643281 1.081838 33 H 3.230380 2.148552 6.153838 12.274447 3.145358 34 H 3.243618 5.022902 1.912374 8.158650 4.380873 35 H 5.082663 6.126274 3.320697 10.941708 6.139023 36 H 6.889745 8.921485 3.349247 7.712522 8.190131 37 H 6.907896 9.116498 4.071843 5.633649 8.111489 38 H 8.093448 10.325549 5.833744 3.490123 9.132545 39 H 6.614125 8.664899 4.888204 3.492588 7.469784 40 H 5.108821 7.195004 2.520202 5.646024 6.196383 41 H 4.187986 4.537500 4.923209 10.699312 4.577851 42 H 7.122977 6.232861 8.277095 14.912510 7.123495 43 H 6.712337 6.088892 7.445594 14.694866 6.974670 44 H 3.258280 3.957381 4.081749 10.967681 4.116032 45 H 2.516949 4.185358 2.759491 9.211192 3.746535 46 H 5.632346 6.953070 2.986134 9.629654 6.658041 47 H 6.632449 7.913468 3.468438 10.538476 7.736459 48 H 6.078358 6.931870 4.176264 11.318946 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377467 1.552380 0.000000 14 C 4.787600 2.542101 1.563969 0.000000 15 C 5.881587 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205936 4.782495 4.812228 3.912268 4.669655 18 C 6.666152 4.379545 4.264950 3.667700 4.343325 19 C 10.368321 8.960325 8.921263 8.914421 9.256571 20 C 7.381183 5.359472 5.277397 4.930074 5.474200 21 C 8.374791 6.405173 6.524086 6.142542 6.763531 22 C 9.253509 7.483951 7.589943 7.340132 7.878868 23 C 9.250490 7.671626 7.622059 7.537870 7.927692 24 C 8.360704 6.825216 6.589777 6.593716 6.867650 25 C 7.383558 5.626602 5.334360 5.232071 5.558020 26 C 3.298783 2.514297 1.523581 2.534667 2.995187 27 C 3.717953 3.581826 2.532475 3.619810 3.661774 28 C 4.380906 4.722031 3.806855 4.766994 4.654947 29 C 4.687504 5.081115 4.350621 5.121826 5.094378 30 C 4.356184 4.392499 3.848308 4.420307 4.635638 31 C 3.665463 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211916 6.626287 7.625633 33 H 1.081173 2.856941 3.581292 4.861187 5.902143 34 H 4.384366 2.658528 1.921932 2.474184 3.066786 35 H 4.903006 2.737001 2.167596 1.093569 2.154115 36 H 8.124983 5.740447 5.871525 4.948571 5.669223 37 H 8.621308 6.561087 6.817588 6.309310 7.040851 38 H 10.093640 8.347053 8.552869 8.271605 8.857407 39 H 8.607020 7.280612 6.930210 7.069579 7.210340 40 H 6.829463 5.136051 4.615336 4.607083 4.786756 41 H 4.007847 3.822478 2.724037 3.860048 3.813599 42 H 5.519767 6.129055 5.434472 6.172762 6.058692 43 H 5.004192 5.073351 4.697584 5.095394 5.348919 44 H 2.722159 1.091281 2.188260 2.812208 4.222798 45 H 3.300486 1.091433 2.176446 2.731491 4.174656 46 H 6.063069 4.218964 2.781843 2.168027 1.092461 47 H 6.834326 4.707805 3.511238 2.170524 1.092955 48 H 5.862251 4.237132 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975417 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540807 4.942047 3.762361 2.451474 2.423657 25 C 4.157666 3.762230 2.485145 3.717012 1.401678 26 C 3.860751 6.240825 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123174 8.523829 7.899755 11.852435 8.742905 29 C 6.573632 8.983750 8.546845 12.902636 9.541018 30 C 5.868765 8.213548 7.959215 12.722954 9.089300 31 C 4.527306 6.851781 6.606902 11.482587 7.761150 32 H 6.761405 7.935459 7.048828 8.888734 7.142688 33 H 5.722138 7.618939 7.213450 11.283123 8.076522 34 H 2.428647 4.176596 3.161359 7.096287 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826110 2.738009 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033083 2.685432 4.591614 2.151519 41 H 4.885889 7.127897 6.267911 9.752880 6.897269 42 H 7.638075 10.050685 9.623496 13.920342 10.611524 43 H 6.514261 8.774736 8.661643 13.617504 9.866466 44 H 3.378931 5.135182 5.003132 9.874841 6.123334 45 H 2.552587 3.919479 3.531074 8.120779 4.475380 46 H 2.763942 4.792927 4.183515 8.565965 5.078978 47 H 2.689585 4.480683 4.392893 9.428873 5.578475 48 H 3.434301 5.703899 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031550 9.072265 9.025012 7.915844 6.705366 27 C 8.696270 9.603527 9.356627 8.133957 7.049420 28 C 10.079055 10.986579 10.715481 9.471086 8.410994 29 C 10.840772 11.847946 11.703194 10.513535 9.372118 30 C 10.323612 11.430702 11.448783 10.353779 9.123405 31 C 8.969944 10.100833 10.180204 9.137479 7.875352 32 H 7.923961 8.372040 8.095503 7.325292 6.817699 33 H 9.097259 10.060747 10.115160 9.208509 8.151388 34 H 5.105017 5.998742 5.843248 4.725110 3.531875 35 H 6.800755 8.070038 8.397787 7.540986 6.166333 36 H 2.928448 4.248961 5.272056 5.286497 4.290284 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247965 9.040574 8.662399 7.387676 6.404452 42 H 11.918149 12.914316 12.740727 11.530532 10.411052 43 H 11.054320 12.213615 12.314748 11.265680 10.002684 44 H 7.090124 8.247335 8.556995 7.778506 6.542505 45 H 5.418972 6.518312 6.813467 6.092276 4.902058 46 H 6.434172 7.420877 7.299970 6.144537 4.914860 47 H 6.773758 7.929637 8.085244 7.122446 5.811272 48 H 7.826412 8.928562 8.928058 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623578 5.608458 6.429610 7.194183 7.206730 33 H 3.141606 3.657013 4.065596 4.061810 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294925 8.307420 9.594866 10.024134 9.209190 37 H 8.336194 9.142061 10.511747 11.159745 10.518156 38 H 10.051622 10.628401 12.013619 12.845565 12.382220 39 H 8.137913 8.171061 9.454004 10.589013 10.571238 40 H 5.884090 6.111626 7.450835 8.461115 8.304427 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486746 5.711446 6.134564 5.430345 46 H 3.321332 3.651805 4.733622 5.439418 5.222381 47 H 4.004461 4.723492 5.636193 5.957638 5.403758 48 H 2.662981 3.187357 3.924483 4.233589 3.846571 31 32 33 34 35 31 C 0.000000 32 H 6.471016 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012222 4.960239 0.000000 35 H 2.828394 7.117701 4.771784 3.478053 0.000000 36 H 7.849490 8.739706 8.543059 5.218978 5.204583 37 H 9.141222 8.386651 9.278424 5.634989 6.814606 38 H 11.036366 9.131543 10.904433 7.023332 8.939189 39 H 9.432252 7.372527 9.480000 5.012406 8.078930 40 H 7.115663 6.447316 7.558722 2.743553 5.624001 41 H 3.368800 5.267266 4.217356 3.169807 4.519810 42 H 3.389592 7.975369 4.828816 6.929638 6.059533 43 H 2.135645 7.996763 4.100763 6.553034 4.571490 44 H 2.804014 5.153284 2.682080 3.640361 2.559995 45 H 4.103363 4.595579 3.788892 2.553408 3.023855 46 H 4.246715 7.401177 6.238258 2.643506 3.062083 47 H 4.425519 8.584374 6.822382 3.876357 2.513193 48 H 3.063954 7.871547 5.722873 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306001 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301089 4.958710 4.304702 0.000000 40 H 4.762716 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804654 10.087204 7.322810 5.421534 42 H 11.087155 12.242911 13.917213 11.564574 9.479924 43 H 9.721107 11.165583 13.133856 11.535437 9.225530 44 H 6.026041 7.104772 9.056839 8.291886 6.097333 45 H 4.824815 5.524739 7.339093 6.661980 4.587025 46 H 5.804361 6.869493 8.445819 6.372171 4.036729 47 H 5.371375 6.958496 8.858200 7.542230 5.155820 48 H 6.700592 8.106206 9.917880 8.081837 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982106 4.526424 0.000000 45 H 4.562779 7.193511 6.081255 1.772697 0.000000 46 H 3.490739 6.394848 6.057785 4.762342 4.402296 47 H 4.891835 6.871893 5.983861 4.906833 4.821752 48 H 3.550202 5.130737 4.544284 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828335031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000027 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2069 699. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000025 0.000000190 -0.000000015 2 9 0.000000357 0.000000767 0.000000452 3 9 0.000000006 0.000000734 0.000000080 4 8 -0.000000010 0.000000072 -0.000000063 5 7 0.000000394 -0.000000141 0.000000535 6 7 0.000000185 -0.000000183 0.000000351 7 7 0.000000718 -0.000000118 0.000000718 8 7 -0.000000115 -0.000000153 -0.000000300 9 7 -0.000000467 -0.000001669 -0.000000916 10 6 0.000000468 -0.000000455 0.000000547 11 6 0.000000321 -0.000000056 0.000000722 12 6 0.000000301 0.000000232 0.000000335 13 6 0.000000081 0.000000342 0.000000084 14 6 -0.000000093 0.000000296 -0.000000026 15 6 -0.000000208 0.000000679 -0.000000201 16 6 -0.000000135 0.000000316 0.000000039 17 6 -0.000000183 -0.000000139 -0.000000166 18 6 -0.000000061 -0.000000176 -0.000000247 19 6 -0.000000341 -0.000001453 -0.000000733 20 6 -0.000000183 -0.000000611 -0.000000418 21 6 -0.000000184 -0.000000765 -0.000000393 22 6 -0.000000280 -0.000001109 -0.000000522 23 6 -0.000000309 -0.000001160 -0.000000670 24 6 -0.000000329 -0.000000895 -0.000000620 25 6 -0.000000357 -0.000000632 -0.000000515 26 6 0.000000068 0.000000543 0.000000185 27 6 -0.000000005 0.000000514 0.000000200 28 6 0.000000108 0.000000718 0.000000220 29 6 0.000000156 0.000001035 0.000000306 30 6 0.000000148 0.000001040 0.000000526 31 6 0.000000073 0.000000796 0.000000487 32 1 0.000000488 -0.000000613 0.000000534 33 1 0.000000497 0.000000324 0.000000697 34 1 -0.000000047 -0.000000135 -0.000000041 35 1 0.000000026 0.000000586 0.000000133 36 1 -0.000000159 -0.000000262 -0.000000175 37 1 -0.000000142 -0.000000771 -0.000000288 38 1 -0.000000237 -0.000001270 -0.000000526 39 1 -0.000000410 -0.000000959 -0.000000730 40 1 -0.000000287 -0.000000441 -0.000000514 41 1 -0.000000073 0.000000352 -0.000000022 42 1 0.000000164 0.000001188 0.000000397 43 1 0.000000279 0.000001215 0.000000583 44 1 0.000000329 0.000000309 0.000000533 45 1 0.000000269 -0.000000053 0.000000274 46 1 -0.000000319 0.000000460 -0.000000357 47 1 -0.000000310 0.000000704 -0.000000311 48 1 -0.000000216 0.000000809 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000048 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= 1.27D-11 DEPred=-1.28D-11 R=-9.95D-01 Trust test=-9.95D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00307 0.00327 0.00403 0.00740 Eigenvalues --- 0.00947 0.00967 0.01177 0.01375 0.01633 Eigenvalues --- 0.01804 0.01894 0.02047 0.02075 0.02079 Eigenvalues --- 0.02139 0.02147 0.02172 0.02184 0.02190 Eigenvalues --- 0.02194 0.02211 0.02218 0.02222 0.02237 Eigenvalues --- 0.02244 0.02263 0.02267 0.02295 0.02416 Eigenvalues --- 0.02449 0.02499 0.03151 0.04565 0.04699 Eigenvalues --- 0.04846 0.05033 0.05400 0.05543 0.05607 Eigenvalues --- 0.05634 0.05900 0.06428 0.06666 0.07068 Eigenvalues --- 0.07389 0.08511 0.08605 0.09741 0.12688 Eigenvalues --- 0.15048 0.15430 0.15705 0.15873 0.15950 Eigenvalues --- 0.15991 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16016 0.16040 0.16136 0.16783 0.18200 Eigenvalues --- 0.18964 0.19373 0.20567 0.21902 0.22199 Eigenvalues --- 0.22222 0.22912 0.23139 0.23380 0.23908 Eigenvalues --- 0.24289 0.24552 0.24692 0.24933 0.24997 Eigenvalues --- 0.25061 0.25101 0.25757 0.25877 0.26743 Eigenvalues --- 0.27526 0.28467 0.29524 0.29814 0.30782 Eigenvalues --- 0.32261 0.33405 0.34451 0.34488 0.34561 Eigenvalues --- 0.34674 0.34689 0.34791 0.34849 0.35333 Eigenvalues --- 0.35419 0.35458 0.35469 0.35490 0.35495 Eigenvalues --- 0.35658 0.35854 0.35967 0.36480 0.36791 Eigenvalues --- 0.40003 0.40454 0.41075 0.41840 0.42417 Eigenvalues --- 0.42980 0.44228 0.45500 0.45838 0.46717 Eigenvalues --- 0.46895 0.46944 0.47356 0.47658 0.47724 Eigenvalues --- 0.48074 0.48273 0.49155 0.51649 0.52464 Eigenvalues --- 0.52736 0.54240 0.54444 0.56606 0.59550 Eigenvalues --- 0.63393 0.68240 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.11411683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91365091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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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 0.000027 0.000004 NO Predicted change in Energy=-1.423736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693354 2 9 0 -1.999296 10.813151 2.800568 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112731 11.201110 5.092207 6 7 0 2.117570 10.929024 5.949317 7 7 0 2.699238 12.613264 4.557540 8 7 0 -0.488850 7.381090 6.490151 9 7 0 3.764183 4.213634 11.972955 10 6 0 3.042221 11.800592 5.588996 11 6 0 1.476796 12.202160 4.271312 12 6 0 -0.110676 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341263 4.377541 15 6 0 -1.363539 7.116945 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979997 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114991 6.362615 10.059540 22 6 0 0.815610 5.789131 10.909367 23 6 0 2.015264 5.284083 10.388634 24 6 0 2.268890 5.361918 9.013072 25 6 0 1.328599 5.934749 8.171807 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996885 11.854827 6.095008 33 1 0 0.828084 12.596886 3.501702 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211720 8.974572 4.140776 36 1 0 -2.733753 7.069970 8.956133 37 1 0 -1.028790 6.770004 10.479512 38 1 0 0.624080 5.737020 11.975681 39 1 0 3.197522 4.971240 8.610946 40 1 0 1.519688 5.988979 7.105925 41 1 0 1.957300 8.680199 2.419937 42 1 0 0.453406 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253854 10.109017 6.146634 46 1 0 -0.481166 6.499092 3.637255 47 1 0 -2.256677 6.513199 3.635048 48 1 0 -1.363555 7.424953 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439570 3.884178 5.596080 2.841714 0.000000 6 N 5.924570 5.184268 6.195323 3.083104 1.348469 7 N 7.625230 5.329501 5.637040 4.488324 2.190217 8 N 2.553774 5.260562 7.404805 2.760861 4.371711 9 N 9.343262 12.684795 13.144405 9.009734 10.158726 10 C 7.206046 5.845277 6.167918 4.057589 2.080651 11 C 6.591858 4.021896 5.238923 3.800807 1.344810 12 C 4.083774 3.010823 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916619 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568650 12.244534 7.975555 9.159449 20 C 3.979953 7.629229 9.471603 4.749108 6.043875 21 C 4.695788 8.720697 10.828841 6.073238 7.042210 22 C 6.069737 9.945708 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205363 6.762099 7.992366 24 C 6.292598 9.302074 9.900022 5.603859 7.127836 25 C 4.977783 7.982726 8.962360 4.465690 6.104514 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342379 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991425 6.920449 6.814225 4.782424 3.122707 33 H 6.776763 3.415755 5.039120 4.288980 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285095 6.224170 3.355001 4.112745 36 H 2.448123 7.241672 10.601076 6.039942 6.840445 37 H 4.419718 8.732417 11.359619 6.576984 7.296839 38 H 6.766781 10.808881 12.674554 7.981893 8.802117 39 H 7.118226 9.741424 9.737779 5.790565 7.452460 40 H 4.921526 7.361521 7.951026 3.613989 5.602408 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361161 2.554501 4.507395 5.764526 5.439587 44 H 4.149056 2.310301 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649288 5.472427 2.619524 5.173622 47 H 3.462974 4.387732 6.570558 3.938629 5.954220 48 H 4.608687 3.469747 4.877629 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170170 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728222 9.941735 0.000000 11 C 2.201628 1.321097 5.659481 11.329784 2.085211 12 C 2.430540 3.599551 3.369463 10.036997 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733298 6.923210 3.169513 10.357364 6.774982 16 C 4.705466 6.423623 1.304161 8.888376 5.976504 17 C 6.020390 8.031613 2.305366 7.756217 7.336376 18 C 5.232958 7.358980 1.377499 6.858758 6.538021 19 C 8.236735 10.379943 6.482612 1.162374 9.093422 20 C 5.620830 7.858185 2.461103 5.390008 6.842564 21 C 6.536846 8.789909 3.730630 4.829831 7.715267 22 C 7.260558 9.511180 4.874979 3.508204 8.330775 23 C 7.182156 9.390760 5.085882 2.591265 8.158190 24 C 6.356270 8.521677 4.248214 3.509325 7.333408 25 C 5.523108 7.716485 2.867576 4.831462 6.634420 26 C 4.024347 4.365369 4.423073 11.339431 4.652806 27 C 4.398194 4.471400 5.180075 11.507105 4.775507 28 C 5.483743 5.048000 6.529367 12.820882 5.623651 29 C 6.175335 5.506989 7.203678 13.910732 6.298126 30 C 5.915792 5.416897 6.684519 13.782177 6.205071 31 C 4.909002 4.866026 5.359353 12.562636 5.432107 32 H 2.100039 2.150098 6.347619 9.643248 1.081838 33 H 3.230380 2.148553 6.153833 12.274433 3.145358 34 H 3.243618 5.022885 1.912373 8.158648 4.380864 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889745 8.921498 3.349247 7.712525 8.190133 37 H 6.907944 9.116558 4.071850 5.633648 8.111541 38 H 8.093484 10.325590 5.833748 3.490123 9.132582 39 H 6.614058 8.664809 4.888199 3.492589 7.469696 40 H 5.108742 7.194912 2.520193 5.646024 6.196291 41 H 4.188009 4.537490 4.923207 10.699307 4.577864 42 H 7.123001 6.232874 8.277093 14.912506 7.123520 43 H 6.712353 6.088910 7.445593 14.694865 6.974690 44 H 3.258277 3.957386 4.081757 10.967688 4.116032 45 H 2.516942 4.185358 2.759495 9.211199 3.746531 46 H 5.632349 6.953056 2.986134 9.629652 6.658036 47 H 6.632449 7.913462 3.468438 10.538475 7.736456 48 H 6.078364 6.931864 4.176264 11.318945 6.977374 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559634 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782508 4.812233 3.912268 4.669649 18 C 6.666154 4.379554 4.264953 3.667700 4.343322 19 C 10.368307 8.960328 8.921262 8.914421 9.256569 20 C 7.381181 5.359480 5.277399 4.930074 5.474197 21 C 8.374822 6.405204 6.524101 6.142546 6.763524 22 C 9.253533 7.483977 7.589956 7.340135 7.878861 23 C 9.250479 7.671631 7.622059 7.537870 7.927690 24 C 8.360659 6.825199 6.589764 6.593711 6.867653 25 C 7.383513 5.626583 5.334345 5.232066 5.558024 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717940 3.581828 2.532475 3.619808 3.661768 28 C 4.380896 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081115 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108361 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625633 33 H 1.081173 2.856943 3.581278 4.861184 5.902129 34 H 4.384350 2.658530 1.921933 2.474184 3.066786 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125001 5.740462 5.871530 4.948571 5.669216 37 H 8.621370 6.561139 6.817616 6.309319 7.040841 38 H 10.093684 8.347092 8.552889 8.271610 8.857398 39 H 8.606947 7.280579 6.930186 7.069572 7.210346 40 H 6.829384 5.136007 4.615303 4.607073 4.786766 41 H 4.007828 3.822480 2.724038 3.860045 3.813593 42 H 5.519766 6.129056 5.434472 6.172759 6.058686 43 H 5.004201 5.073350 4.697584 5.095393 5.348915 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218964 2.781842 2.168026 1.092461 47 H 6.834320 4.707805 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322814 5.203564 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157663 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722953 9.089300 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935453 7.048815 8.888703 7.142670 33 H 5.722140 7.618960 7.213457 11.283111 8.076524 34 H 2.428647 4.176598 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778866 4.033089 2.685432 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774740 8.661644 13.617504 9.866467 44 H 3.378940 5.135203 5.003146 9.874848 6.123347 45 H 2.552589 3.919494 3.531085 8.120787 4.475391 46 H 2.763941 4.792920 4.183511 8.565963 5.078975 47 H 2.689584 4.480673 4.392888 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025011 7.915829 6.705350 27 C 8.696282 9.603537 9.356625 8.133941 7.049403 28 C 10.079066 10.986588 10.715478 9.471070 8.410978 29 C 10.840785 11.847957 11.703192 10.513520 9.372103 30 C 10.323626 11.430714 11.448783 10.353766 9.123390 31 C 8.969959 10.100845 10.180203 9.137466 7.875338 32 H 7.923978 8.372050 8.095475 7.325226 6.817637 33 H 9.097294 10.060774 10.115153 9.208468 8.151348 34 H 5.105029 5.998751 5.843247 4.725095 3.531857 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248959 5.272060 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387659 6.404434 42 H 11.918161 12.914326 12.740724 11.530517 10.411037 43 H 11.054335 12.213628 12.314747 11.265667 10.002671 44 H 7.090160 8.247366 8.557004 7.778494 6.542491 45 H 5.419008 6.518343 6.813476 6.092262 4.902041 46 H 6.434163 7.420868 7.299968 6.144541 4.914865 47 H 6.773743 7.929624 8.085241 7.122454 5.811282 48 H 7.826406 8.928557 8.928056 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623593 5.608481 6.429640 7.194213 7.206755 33 H 3.141586 3.656979 4.065563 4.061788 3.593020 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209193 37 H 8.336220 9.142084 10.511770 11.159770 10.518182 38 H 10.051641 10.628419 12.013636 12.845583 12.382239 39 H 8.137888 8.171033 9.453977 10.588987 10.571213 40 H 5.884059 6.111593 7.450804 8.461086 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926233 4.982232 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723486 5.636186 5.957632 5.403753 48 H 2.662977 3.187351 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471033 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431599 5.012214 4.960220 0.000000 35 H 2.828393 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739702 8.543085 5.218980 5.204583 37 H 9.141249 8.386698 9.278489 5.635011 6.814617 38 H 11.036385 9.131576 10.904480 7.023348 8.939196 39 H 9.432228 7.372428 9.479931 5.012382 8.078922 40 H 7.115634 6.447219 7.558649 2.743513 5.623991 41 H 3.368800 5.267287 4.217319 3.169806 4.519808 42 H 3.389592 7.975403 4.828795 6.929638 6.059532 43 H 2.135646 7.996788 4.100765 6.553034 4.571490 44 H 2.804011 5.153283 2.682092 3.640364 2.560001 45 H 4.103360 4.595574 3.788897 2.553412 3.023851 46 H 4.246711 7.401175 6.238237 2.643506 3.062083 47 H 4.425517 8.584371 6.822373 3.876356 2.513193 48 H 3.063950 7.871552 5.722856 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708447 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804676 10.087220 7.322781 5.421499 42 H 11.087156 12.242935 13.917231 11.564548 9.479895 43 H 9.721111 11.165610 13.133876 11.535414 9.225504 44 H 6.026064 7.104829 9.056882 8.291858 6.097296 45 H 4.824831 5.524796 7.339136 6.661951 4.586982 46 H 5.804353 6.869481 8.445808 6.372180 4.036744 47 H 5.371363 6.958472 8.858181 7.542246 5.155844 48 H 6.700586 8.106200 9.917873 8.081841 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057781 4.762345 4.402297 47 H 4.891828 6.871886 5.983858 4.906838 4.821750 48 H 3.550196 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830047792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000030 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2122 320. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000222 -0.000000018 2 9 0.000000195 0.000000836 0.000000475 3 9 -0.000000014 0.000000754 0.000000105 4 8 -0.000000023 0.000000131 -0.000000172 5 7 0.000000417 0.000000177 0.000000325 6 7 0.000000421 -0.000000421 0.000000549 7 7 0.000000309 -0.000000075 0.000000522 8 7 -0.000000163 0.000000042 -0.000000177 9 7 -0.000000384 -0.000001704 -0.000000848 10 6 0.000000447 -0.000000548 0.000000617 11 6 0.000000467 0.000000077 0.000000713 12 6 0.000000304 -0.000000017 0.000000334 13 6 0.000000078 0.000000397 0.000000155 14 6 -0.000000010 0.000000432 0.000000050 15 6 -0.000000275 0.000000549 -0.000000214 16 6 -0.000000151 0.000000115 -0.000000218 17 6 -0.000000023 -0.000000054 -0.000000267 18 6 -0.000000235 -0.000000475 -0.000000030 19 6 -0.000000547 -0.000001373 -0.000000911 20 6 -0.000000223 -0.000000513 -0.000000396 21 6 -0.000000181 -0.000000818 -0.000000436 22 6 -0.000000071 -0.000001109 -0.000000562 23 6 -0.000000342 -0.000001140 -0.000000577 24 6 -0.000000416 -0.000000948 -0.000000583 25 6 -0.000000199 -0.000000675 -0.000000449 26 6 0.000000141 0.000000518 0.000000222 27 6 0.000000040 0.000000542 0.000000078 28 6 -0.000000051 0.000000804 0.000000219 29 6 0.000000167 0.000000989 0.000000400 30 6 0.000000253 0.000001003 0.000000445 31 6 0.000000211 0.000000820 0.000000300 32 1 0.000000508 -0.000000608 0.000000543 33 1 0.000000576 0.000000278 0.000000844 34 1 -0.000000140 -0.000000059 0.000000000 35 1 0.000000050 0.000000606 0.000000165 36 1 -0.000000068 -0.000000222 -0.000000190 37 1 -0.000000117 -0.000000714 -0.000000294 38 1 -0.000000217 -0.000001232 -0.000000547 39 1 -0.000000440 -0.000000993 -0.000000720 40 1 -0.000000331 -0.000000503 -0.000000508 41 1 -0.000000049 0.000000349 0.000000002 42 1 0.000000162 0.000001177 0.000000452 43 1 0.000000283 0.000001208 0.000000604 44 1 0.000000359 0.000000262 0.000000500 45 1 0.000000213 -0.000000016 0.000000348 46 1 -0.000000322 0.000000456 -0.000000367 47 1 -0.000000330 0.000000675 -0.000000327 48 1 -0.000000226 0.000000798 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000056 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= -2.23D-11 DEPred=-1.42D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00193 0.00289 0.00327 0.00402 0.00754 Eigenvalues --- 0.00954 0.00962 0.01185 0.01360 0.01633 Eigenvalues --- 0.01803 0.01898 0.02049 0.02075 0.02079 Eigenvalues --- 0.02139 0.02149 0.02173 0.02184 0.02190 Eigenvalues --- 0.02194 0.02210 0.02218 0.02222 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02296 0.02420 Eigenvalues --- 0.02448 0.02499 0.03162 0.04565 0.04701 Eigenvalues --- 0.04902 0.05033 0.05390 0.05539 0.05606 Eigenvalues --- 0.05633 0.05927 0.06463 0.06671 0.07066 Eigenvalues --- 0.07392 0.08519 0.08597 0.09750 0.12674 Eigenvalues --- 0.14992 0.15434 0.15726 0.15891 0.15951 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16016 0.16041 0.16135 0.16777 0.18286 Eigenvalues --- 0.18994 0.19354 0.20552 0.21947 0.22193 Eigenvalues --- 0.22339 0.22913 0.23149 0.23381 0.23904 Eigenvalues --- 0.24283 0.24544 0.24709 0.24936 0.24997 Eigenvalues --- 0.25070 0.25104 0.25757 0.25921 0.26726 Eigenvalues --- 0.27504 0.28443 0.29521 0.29788 0.30746 Eigenvalues --- 0.32249 0.33396 0.34454 0.34489 0.34561 Eigenvalues --- 0.34676 0.34689 0.34795 0.34871 0.35334 Eigenvalues --- 0.35419 0.35458 0.35468 0.35491 0.35496 Eigenvalues --- 0.35658 0.35850 0.35968 0.36490 0.36825 Eigenvalues --- 0.40014 0.40465 0.41027 0.41831 0.42423 Eigenvalues --- 0.42964 0.44278 0.45498 0.45904 0.46719 Eigenvalues --- 0.46886 0.46947 0.47380 0.47682 0.47734 Eigenvalues --- 0.48073 0.48269 0.49125 0.51673 0.52479 Eigenvalues --- 0.52697 0.54212 0.54528 0.56594 0.59550 Eigenvalues --- 0.63278 0.68310 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=-5.67456952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93365954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00001 0.00001 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D12 -3.10776 -0.00000 0.00000 -0.00000 -0.00000 -3.10776 D13 0.04405 0.00000 0.00000 -0.00000 -0.00000 0.04405 D14 -1.56599 0.00000 0.00000 0.00002 0.00002 -1.56597 D15 2.57151 0.00000 0.00000 0.00002 0.00002 2.57153 D16 0.53098 0.00000 0.00000 0.00002 0.00002 0.53100 D17 1.53439 0.00000 0.00000 0.00002 0.00002 1.53441 D18 -0.61130 0.00000 0.00000 0.00002 0.00002 -0.61127 D19 -2.65183 0.00000 0.00000 0.00003 0.00003 -2.65181 D20 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D21 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13514 0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00289 0.00000 0.00000 -0.00000 -0.00000 0.00289 D25 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D26 -0.00800 -0.00000 0.00000 0.00000 0.00000 -0.00800 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01353 -0.00000 0.00000 -0.00000 -0.00000 0.01353 D29 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D30 0.92238 0.00000 0.00000 0.00001 0.00001 0.92239 D31 3.03908 0.00000 0.00000 0.00001 0.00001 3.03909 D32 -1.13062 0.00000 0.00000 0.00001 0.00001 -1.13061 D33 3.05157 0.00000 0.00000 0.00001 0.00001 3.05158 D34 -1.11491 0.00000 0.00000 0.00001 0.00001 -1.11490 D35 0.99857 0.00000 0.00000 0.00001 0.00001 0.99858 D36 -1.14310 0.00000 0.00000 0.00001 0.00001 -1.14309 D37 0.97360 -0.00000 0.00000 0.00001 0.00001 0.97361 D38 3.08708 0.00000 0.00000 0.00001 0.00001 3.08709 D39 -1.05210 -0.00000 0.00000 0.00000 0.00000 -1.05210 D40 1.07622 0.00000 0.00000 0.00000 0.00000 1.07623 D41 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.03494 0.00000 0.00000 0.00000 0.00000 -1.03494 D44 1.02936 0.00000 0.00000 0.00000 0.00000 1.02936 D45 1.01390 0.00000 0.00000 0.00000 0.00000 1.01391 D46 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D47 -1.07667 -0.00000 0.00000 0.00000 0.00000 -1.07666 D48 -0.01302 -0.00000 0.00000 -0.00000 -0.00000 -0.01303 D49 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D50 2.06831 0.00000 0.00000 -0.00000 -0.00000 2.06831 D51 -1.05734 0.00000 0.00000 -0.00000 -0.00000 -1.05734 D52 -2.11229 -0.00000 0.00000 -0.00000 -0.00000 -2.11229 D53 1.04524 -0.00000 0.00000 -0.00000 -0.00000 1.04524 D54 1.00649 -0.00000 0.00000 0.00000 0.00000 1.00649 D55 3.10172 -0.00000 0.00000 0.00000 0.00000 3.10172 D56 -1.09031 -0.00000 0.00000 0.00000 0.00000 -1.09031 D57 -1.13127 -0.00000 0.00000 0.00000 0.00000 -1.13126 D58 0.96397 0.00000 0.00000 0.00000 0.00000 0.96397 D59 3.05512 0.00000 0.00000 0.00000 0.00000 3.05512 D60 3.08606 -0.00000 0.00000 0.00000 0.00000 3.08607 D61 -1.10189 0.00000 0.00000 0.00000 0.00000 -1.10188 D62 0.98926 0.00000 0.00000 0.00000 0.00000 0.98927 D63 2.36268 -0.00000 0.00000 -0.00001 -0.00001 2.36267 D64 -0.80605 -0.00000 0.00000 -0.00000 -0.00000 -0.80606 D65 -1.77178 -0.00000 0.00000 -0.00001 -0.00001 -1.77179 D66 1.34267 0.00000 0.00000 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0.00000 3.14031 D85 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11709 -0.00000 0.00000 0.00000 0.00000 -3.11709 D88 0.01521 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00679 0.00000 0.00000 0.00000 0.00000 0.00679 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D95 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D99 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D100 0.00471 0.00000 0.00000 -0.00000 -0.00000 0.00471 D101 -3.12630 0.00000 0.00000 0.00000 0.00000 -3.12630 D102 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-2.073351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964143 7.975541 6.693352 2 9 0 -1.999295 10.813144 2.800567 3 9 0 2.382609 9.366926 -0.039963 4 8 0 1.081476 8.427444 4.474813 5 7 0 1.112721 11.201112 5.092207 6 7 0 2.117578 10.929021 5.949294 7 7 0 2.699200 12.613299 4.557544 8 7 0 -0.488848 7.381078 6.490146 9 7 0 3.764172 4.213620 11.972959 10 6 0 3.042211 11.800610 5.588977 11 6 0 1.476759 12.202185 4.271328 12 6 0 -0.110678 10.433577 5.114465 13 6 0 -0.055617 9.193673 4.182002 14 6 0 -1.352206 8.341253 4.377536 15 6 0 -1.363529 7.116935 3.455189 16 6 0 -1.474791 7.893206 5.807155 17 6 0 -2.183715 7.277530 8.049446 18 6 0 -0.864187 7.032599 7.768890 19 6 0 2.979989 4.694066 11.262085 20 6 0 0.123380 6.438854 8.679762 21 6 0 -0.114967 6.362664 10.059546 22 6 0 0.815631 5.789178 10.909374 23 6 0 2.015259 5.284074 10.388636 24 6 0 2.268863 5.361857 9.013068 25 6 0 1.328576 5.934692 8.171801 26 6 0 0.066469 9.647613 2.732749 27 6 0 1.182930 9.292712 1.975280 28 6 0 1.296075 9.724361 0.662990 29 6 0 0.330583 10.509362 0.053114 30 6 0 -0.787954 10.870532 0.796548 31 6 0 -0.899097 10.438700 2.107759 32 1 0 3.996883 11.854846 6.094975 33 1 0 0.828029 12.596919 3.501737 34 1 0 0.904314 7.985723 5.327958 35 1 0 -2.211716 8.974559 4.140770 36 1 0 -2.733746 7.069982 8.956135 37 1 0 -1.028746 6.770098 10.479520 38 1 0 0.624120 5.737109 11.975694 39 1 0 3.197474 4.971136 8.610937 40 1 0 1.519646 5.988882 7.105913 41 1 0 1.957310 8.680208 2.419941 42 1 0 0.453419 10.828093 -0.975812 43 1 0 -1.575993 11.482670 0.371982 44 1 0 -0.940596 11.085148 4.835924 45 1 0 -0.253848 10.109002 6.146638 46 1 0 -0.481156 6.499083 3.637251 47 1 0 -2.256667 6.513187 3.635038 48 1 0 -1.363543 7.424944 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912910 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636071 4.240968 4.791532 0.000000 5 N 5.439558 3.884170 5.596072 2.841722 0.000000 6 N 5.924572 5.184260 6.195288 3.083098 1.348469 7 N 7.625216 5.329483 5.637043 4.488347 2.190217 8 N 2.553774 5.260562 7.404808 2.760863 4.371718 9 N 9.343261 12.684796 13.144413 9.009738 10.158740 10 C 7.206044 5.845263 6.167890 4.057597 2.080651 11 C 6.591838 4.021881 5.238940 3.800832 1.344810 12 C 4.083759 3.010826 5.824291 2.419701 1.444407 13 C 4.031159 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437150 3.842580 15 C 3.712797 3.807189 5.595722 2.955523 5.048975 16 C 1.735019 4.223826 7.158224 2.931730 4.260119 17 C 1.713265 6.331295 9.521315 4.976120 5.916608 18 C 2.540814 6.345488 8.773195 4.072117 5.333789 19 C 8.183771 11.568650 12.244541 7.975558 9.159461 20 C 3.979953 7.629226 9.471607 4.749109 6.043878 21 C 4.695789 8.720678 10.828830 6.073223 7.042177 22 C 6.069738 9.945692 11.625132 6.959505 7.950895 23 C 6.759701 10.211074 11.205369 6.762102 7.992376 24 C 6.292597 9.302089 9.900044 5.603880 7.127883 25 C 4.977781 7.982742 8.962382 4.465713 6.104562 26 C 5.259924 2.372855 3.623704 2.356658 3.012481 27 C 6.418205 3.622067 2.346475 2.647007 3.655428 28 C 7.587693 4.076046 1.342557 4.032126 4.672513 29 C 7.833787 3.615124 2.350454 4.944658 5.146136 30 C 6.920193 2.342378 3.607361 4.795110 4.708984 31 C 5.599931 1.353007 4.065834 3.683851 3.679078 32 H 7.991429 6.920435 6.814183 4.782427 3.122707 33 H 6.776733 3.415737 5.039169 4.289013 2.135163 34 H 4.102361 4.776291 5.736519 0.976913 3.230749 35 H 2.842509 2.285094 6.224171 3.355001 4.112743 36 H 2.448124 7.241664 10.601077 6.039940 6.840431 37 H 4.419720 8.732382 11.359594 6.576955 7.296774 38 H 6.766782 10.808856 12.674536 7.981873 8.802071 39 H 7.118224 9.741451 9.737816 5.790600 7.452534 40 H 4.921522 7.361552 7.951065 3.614038 5.602495 41 H 6.555860 4.510989 2.589129 2.247994 3.769521 42 H 8.867516 4.503007 2.594725 5.988896 6.115118 43 H 7.361156 2.554501 4.507395 5.764526 5.439575 44 H 4.149029 2.310305 6.145751 3.358953 2.072496 45 H 3.492313 3.839087 6.765768 2.721346 2.042558 46 H 4.205342 4.649291 5.472438 2.619523 5.173627 47 H 3.462987 4.387734 6.570566 3.938628 5.954222 48 H 4.608694 3.469751 4.877636 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435524 6.424542 0.000000 9 N 9.170192 11.255094 7.627726 0.000000 10 C 1.320773 1.357194 5.728240 9.941774 0.000000 11 C 2.201628 1.321097 5.659491 11.329809 2.085210 12 C 2.430540 3.599550 3.369460 10.036995 3.469099 13 C 3.295077 4.407255 2.966601 10.004536 4.286284 14 C 4.605038 5.890389 2.475974 10.045155 5.722381 15 C 5.733295 6.923220 3.169512 10.357363 6.774984 16 C 4.705474 6.423629 1.304161 8.888376 5.976513 17 C 6.020394 8.031604 2.305366 7.756214 7.336379 18 C 5.232968 7.358987 1.377499 6.858757 6.538034 19 C 8.236757 10.379979 6.482612 1.162374 9.093458 20 C 5.620844 7.858200 2.461103 5.390008 6.842584 21 C 6.536822 8.789880 3.730626 4.829831 7.715245 22 C 7.260541 9.511162 4.874976 3.508203 8.330762 23 C 7.182176 9.390790 5.085882 2.591264 8.158222 24 C 6.356328 8.521754 4.248218 3.509324 7.333485 25 C 5.523168 7.716558 2.867582 4.831462 6.634495 26 C 4.024328 4.365369 4.423074 11.339434 4.652792 27 C 4.398166 4.471405 5.180077 11.507110 4.775488 28 C 5.483711 5.047998 6.529370 12.820888 5.623625 29 C 6.175306 5.506977 7.203680 13.910737 6.298097 30 C 5.915769 5.416879 6.684520 13.782181 6.205045 31 C 4.908985 4.866012 5.359354 12.562638 5.432089 32 H 2.100039 2.150099 6.347641 9.643298 1.081838 33 H 3.230380 2.148552 6.153840 12.274455 3.145358 34 H 3.243620 5.022909 1.912375 8.158652 4.380878 35 H 5.082663 6.126273 3.320697 10.941708 6.139024 36 H 6.889748 8.921484 3.349247 7.712520 8.190133 37 H 6.907889 9.116489 4.071841 5.633649 8.111482 38 H 8.093445 10.325545 5.833743 3.490123 9.132543 39 H 6.614145 8.664926 4.888205 3.492588 7.469810 40 H 5.108842 7.195029 2.520204 5.646024 6.196408 41 H 4.187980 4.537506 4.923210 10.699314 4.577850 42 H 7.122970 6.232858 8.277095 14.912512 7.123488 43 H 6.712332 6.088886 7.445594 14.694867 6.974664 44 H 3.258281 3.957380 4.081747 10.967680 4.116032 45 H 2.516950 4.185357 2.759491 9.211191 3.746535 46 H 5.632345 6.953075 2.986132 9.629651 6.658043 47 H 6.632449 7.913469 3.468437 10.538474 7.736460 48 H 6.078355 6.931871 4.176263 11.318944 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377470 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881589 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965486 2.519205 1.503191 2.479258 17 C 7.205933 4.782492 4.812227 3.912268 4.669657 18 C 6.666153 4.379543 4.264950 3.667700 4.343325 19 C 10.368329 8.960326 8.921264 8.914421 9.256569 20 C 7.381187 5.359472 5.277397 4.930074 5.474199 21 C 8.374788 6.405167 6.524083 6.142541 6.763531 22 C 9.253508 7.483947 7.589941 7.340131 7.878868 23 C 9.250497 7.671627 7.622060 7.537870 7.927690 24 C 8.360719 6.825222 6.589781 6.593716 6.867648 25 C 7.383572 5.626608 5.334365 5.232072 5.558017 26 C 3.298785 2.514297 1.523581 2.534667 2.995187 27 C 3.717957 3.581826 2.532475 3.619810 3.661775 28 C 4.380909 4.722031 3.806855 4.766994 4.654948 29 C 4.687504 5.081115 4.350621 5.121826 5.094379 30 C 4.356182 4.392499 3.848308 4.420306 4.635639 31 C 3.665461 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626288 7.625634 33 H 1.081173 2.856941 3.581295 4.861188 5.902146 34 H 4.384371 2.658529 1.921932 2.474184 3.066785 35 H 4.903005 2.737002 2.167597 1.093569 2.154115 36 H 8.124979 5.740443 5.871524 4.948571 5.669225 37 H 8.621298 6.561077 6.817582 6.309308 7.040852 38 H 10.093634 8.347047 8.552865 8.271604 8.857407 39 H 8.607041 7.280622 6.930216 7.069581 7.210336 40 H 6.829484 5.136062 4.615344 4.607084 4.786752 41 H 4.007853 3.822478 2.724037 3.860048 3.813599 42 H 5.519767 6.129056 5.434472 6.172761 6.058693 43 H 5.004188 5.073351 4.697584 5.095394 5.348920 44 H 2.722158 1.091281 2.188260 2.812207 4.222797 45 H 3.300485 1.091433 2.176446 2.731492 4.174656 46 H 6.063073 4.218965 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862253 4.237132 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227634 0.000000 21 C 4.719588 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798744 24 C 5.540807 4.942046 3.762361 2.451474 2.423657 25 C 4.157667 3.762229 2.485145 3.717011 1.401678 26 C 3.860751 6.240824 5.750403 10.284736 6.757687 27 C 4.868815 7.231234 6.547115 10.517686 7.363235 28 C 6.123174 8.523829 7.899755 11.852437 8.742906 29 C 6.573632 8.983750 8.546845 12.902637 9.541018 30 C 5.868765 8.213546 7.959215 12.722955 9.089300 31 C 4.527305 6.851780 6.606902 11.482587 7.761150 32 H 6.761409 7.935463 7.048834 8.888750 7.142698 33 H 5.722137 7.618934 7.213449 11.283130 8.076524 34 H 2.428648 4.176597 3.161359 7.096288 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603722 2.939026 37 H 4.826108 2.738010 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673442 3.406809 39 H 6.183021 5.881490 4.632037 2.674445 3.407197 40 H 3.778872 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752883 6.897270 42 H 7.638075 10.050684 9.623496 13.920343 10.611524 43 H 6.514260 8.774735 8.661642 13.617505 9.866466 44 H 3.378927 5.135175 5.003128 9.874840 6.123332 45 H 2.552587 3.919477 3.531073 8.120778 4.475378 46 H 2.763942 4.792928 4.183514 8.565962 5.078977 47 H 2.689586 4.480685 4.392894 9.428871 5.578475 48 H 3.434301 5.703900 5.399618 10.234304 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072264 9.025013 7.915848 6.705370 27 C 8.696268 9.603526 9.356629 8.133961 7.049425 28 C 10.079053 10.986578 10.715482 9.471090 8.410998 29 C 10.840770 11.847945 11.703195 10.513539 9.372122 30 C 10.323610 11.430700 11.448784 10.353783 9.123408 31 C 8.969941 10.100831 10.180204 9.137483 7.875355 32 H 7.923964 8.372045 8.095518 7.325314 6.817720 33 H 9.097254 10.060745 10.115166 9.208523 8.151400 34 H 5.105015 5.998741 5.843250 4.725114 3.531880 35 H 6.800755 8.070037 8.397787 7.540988 6.166334 36 H 2.928449 4.248962 5.272056 5.286495 4.290282 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247964 9.040574 8.662401 7.387682 6.404457 42 H 11.918147 12.914314 12.740728 11.530537 10.411056 43 H 11.054318 12.213613 12.314748 11.265683 10.002687 44 H 7.090116 8.247329 8.556994 7.778510 6.542509 45 H 5.418965 6.518307 6.813466 6.092280 4.902063 46 H 6.434172 7.420876 7.299968 6.144533 4.914856 47 H 6.773760 7.929638 8.085242 7.122442 5.811268 48 H 7.826412 8.928562 8.928056 7.816277 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623575 5.608454 6.429603 7.194176 7.206723 33 H 3.141611 3.657022 4.065605 4.061816 3.593030 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761457 4.039083 4.996173 5.052507 4.099467 36 H 7.294924 8.307420 9.594866 10.024133 9.209189 37 H 8.336189 9.142056 10.511742 11.159740 10.518150 38 H 10.051619 10.628399 12.013616 12.845562 12.382216 39 H 8.137919 8.171069 9.454012 10.589020 10.571244 40 H 5.884097 6.111634 7.450842 8.461122 8.304434 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739348 3.988167 4.926238 4.982238 4.047952 45 H 3.459786 4.486746 5.711445 6.134564 5.430346 46 H 3.321334 3.651807 4.733624 5.439420 5.222383 47 H 4.004461 4.723493 5.636194 5.957639 5.403758 48 H 2.662981 3.187357 3.924483 4.233590 3.846572 31 32 33 34 35 31 C 0.000000 32 H 6.471011 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012226 4.960245 0.000000 35 H 2.828393 7.117701 4.771782 3.478054 0.000000 36 H 7.849488 8.739710 8.543052 5.218979 5.204583 37 H 9.141216 8.386646 9.278411 5.634985 6.814604 38 H 11.036362 9.131544 10.904426 7.023330 8.939188 39 H 9.432258 7.372557 9.480019 5.012412 8.078932 40 H 7.115669 6.447344 7.558742 2.743562 5.624003 41 H 3.368800 5.267263 4.217367 3.169806 4.519809 42 H 3.389592 7.975361 4.828822 6.929638 6.059532 43 H 2.135645 7.996756 4.100761 6.553034 4.571489 44 H 2.804015 5.153284 2.682078 3.640360 2.559994 45 H 4.103363 4.595580 3.788890 2.553407 3.023857 46 H 4.246717 7.401178 6.238264 2.643505 3.062083 47 H 4.425520 8.584375 6.822383 3.876356 2.513193 48 H 3.063956 7.871545 5.722877 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306005 0.000000 38 H 4.708455 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762714 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804650 10.087202 7.322818 5.421543 42 H 11.087154 12.242906 13.917210 11.564581 9.479930 43 H 9.721105 11.165578 13.133852 11.535443 9.225536 44 H 6.026035 7.104759 9.056830 8.291894 6.097341 45 H 4.824812 5.524727 7.339085 6.661987 4.587034 46 H 5.804362 6.869494 8.445819 6.372166 4.036723 47 H 5.371378 6.958500 8.858203 7.542224 5.155813 48 H 6.700594 8.106207 9.917880 8.081834 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474212 5.982108 4.526425 0.000000 45 H 4.562778 7.193511 6.081256 1.772697 0.000000 46 H 3.490740 6.394850 6.057787 4.762342 4.402296 47 H 4.891835 6.871893 5.983862 4.906832 4.821752 48 H 3.550201 5.130738 4.544286 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304981 0.0724299 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827428218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000034 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2804 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000019 0.000000167 0.000000057 2 9 0.000000337 0.000000772 0.000000462 3 9 -0.000000001 0.000000738 0.000000081 4 8 0.000000033 0.000000055 -0.000000119 5 7 0.000000273 -0.000000329 0.000000656 6 7 0.000000184 -0.000000058 0.000000348 7 7 0.000000907 -0.000000165 0.000000840 8 7 -0.000000141 -0.000000157 -0.000000375 9 7 -0.000000522 -0.000001635 -0.000000968 10 6 0.000000431 -0.000000410 0.000000418 11 6 0.000000374 -0.000000044 0.000000755 12 6 0.000000368 0.000000206 0.000000309 13 6 0.000000060 0.000000409 0.000000070 14 6 -0.000000087 0.000000253 -0.000000059 15 6 -0.000000205 0.000000700 -0.000000188 16 6 -0.000000008 0.000000260 0.000000168 17 6 -0.000000254 -0.000000124 -0.000000151 18 6 -0.000000057 -0.000000106 -0.000000354 19 6 -0.000000254 -0.000001504 -0.000000654 20 6 -0.000000169 -0.000000624 -0.000000411 21 6 -0.000000208 -0.000000764 -0.000000365 22 6 -0.000000287 -0.000001111 -0.000000547 23 6 -0.000000306 -0.000001167 -0.000000633 24 6 -0.000000344 -0.000000876 -0.000000626 25 6 -0.000000360 -0.000000614 -0.000000570 26 6 0.000000081 0.000000528 0.000000183 27 6 0.000000007 0.000000507 0.000000184 28 6 0.000000074 0.000000727 0.000000219 29 6 0.000000187 0.000001024 0.000000304 30 6 0.000000153 0.000001035 0.000000527 31 6 0.000000061 0.000000810 0.000000462 32 1 0.000000430 -0.000000612 0.000000505 33 1 0.000000435 0.000000373 0.000000614 34 1 -0.000000062 -0.000000172 0.000000044 35 1 0.000000016 0.000000608 0.000000124 36 1 -0.000000161 -0.000000266 -0.000000185 37 1 -0.000000141 -0.000000782 -0.000000293 38 1 -0.000000246 -0.000001277 -0.000000518 39 1 -0.000000390 -0.000000956 -0.000000740 40 1 -0.000000287 -0.000000433 -0.000000505 41 1 -0.000000072 0.000000354 -0.000000018 42 1 0.000000161 0.000001186 0.000000405 43 1 0.000000275 0.000001217 0.000000580 44 1 0.000000319 0.000000334 0.000000521 45 1 0.000000261 -0.000000062 0.000000282 46 1 -0.000000318 0.000000469 -0.000000355 47 1 -0.000000313 0.000000703 -0.000000310 48 1 -0.000000216 0.000000812 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000513 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 0.000000069 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= 1.36D-11 DEPred=-2.07D-11 R=-6.58D-01 Trust test=-6.58D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00313 0.00328 0.00404 0.00739 Eigenvalues --- 0.00947 0.00967 0.01157 0.01385 0.01633 Eigenvalues --- 0.01804 0.01896 0.02048 0.02076 0.02079 Eigenvalues --- 0.02139 0.02148 0.02172 0.02185 0.02191 Eigenvalues --- 0.02195 0.02211 0.02218 0.02223 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02295 0.02414 Eigenvalues --- 0.02449 0.02499 0.03153 0.04565 0.04699 Eigenvalues --- 0.04828 0.05034 0.05408 0.05544 0.05604 Eigenvalues --- 0.05646 0.05897 0.06427 0.06673 0.07077 Eigenvalues --- 0.07388 0.08517 0.08601 0.09742 0.12690 Eigenvalues --- 0.15065 0.15436 0.15699 0.15872 0.15951 Eigenvalues --- 0.15988 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16017 0.16042 0.16141 0.16795 0.18211 Eigenvalues --- 0.18950 0.19371 0.20593 0.21902 0.22195 Eigenvalues --- 0.22213 0.22913 0.23133 0.23388 0.23912 Eigenvalues --- 0.24311 0.24547 0.24712 0.24939 0.25001 Eigenvalues --- 0.25071 0.25109 0.25759 0.25878 0.26770 Eigenvalues --- 0.27520 0.28470 0.29520 0.29820 0.30777 Eigenvalues --- 0.32251 0.33400 0.34452 0.34491 0.34561 Eigenvalues --- 0.34674 0.34694 0.34800 0.34883 0.35334 Eigenvalues --- 0.35419 0.35459 0.35469 0.35491 0.35494 Eigenvalues --- 0.35658 0.35865 0.35967 0.36493 0.36822 Eigenvalues --- 0.39988 0.40447 0.41021 0.41838 0.42418 Eigenvalues --- 0.42983 0.44232 0.45500 0.45846 0.46718 Eigenvalues --- 0.46874 0.46947 0.47391 0.47675 0.47737 Eigenvalues --- 0.48074 0.48254 0.49139 0.51579 0.52391 Eigenvalues --- 0.52760 0.54205 0.54442 0.56612 0.59545 Eigenvalues --- 0.63401 0.68251 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.20252217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90964524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 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0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13838 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.959799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999296 10.813153 2.800568 3 9 0 2.382591 9.366900 -0.039973 4 8 0 1.081470 8.427451 4.474815 5 7 0 1.112733 11.201109 5.092207 6 7 0 2.117568 10.929025 5.949321 7 7 0 2.699244 12.613259 4.557541 8 7 0 -0.488850 7.381092 6.490151 9 7 0 3.764184 4.213635 11.972954 10 6 0 3.042221 11.800590 5.589001 11 6 0 1.476802 12.202156 4.271310 12 6 0 -0.110676 10.433590 5.114460 13 6 0 -0.055621 9.193681 4.182002 14 6 0 -1.352212 8.341265 4.377541 15 6 0 -1.363541 7.116947 3.455196 16 6 0 -1.474794 7.893218 5.807161 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864190 7.032603 7.768892 19 6 0 2.979998 4.694079 11.262081 20 6 0 0.123379 6.438858 8.679763 21 6 0 -0.114994 6.362607 10.059539 22 6 0 0.815607 5.789123 10.909365 23 6 0 2.015265 5.284083 10.388633 24 6 0 2.268894 5.361926 9.013073 25 6 0 1.328603 5.934757 8.171808 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182919 9.292703 1.975275 28 6 0 1.296061 9.724345 0.662983 29 6 0 0.330571 10.509348 0.053107 30 6 0 -0.787962 10.870527 0.796543 31 6 0 -0.899102 10.438702 2.107757 32 1 0 3.996884 11.854825 6.095017 33 1 0 0.828095 12.596880 3.501695 34 1 0 0.904309 7.985732 5.327960 35 1 0 -2.211721 8.974574 4.140777 36 1 0 -2.733754 7.069970 8.956133 37 1 0 -1.028796 6.769990 10.479510 38 1 0 0.624075 5.737007 11.975678 39 1 0 3.197529 4.971254 8.610947 40 1 0 1.519694 5.988993 7.105927 41 1 0 1.957298 8.680197 2.419937 42 1 0 0.453404 10.828073 -0.975821 43 1 0 -1.576000 11.482666 0.371977 44 1 0 -0.940586 11.085169 4.835912 45 1 0 -0.253855 10.109020 6.146633 46 1 0 -0.481167 6.499093 3.637255 47 1 0 -2.256678 6.513201 3.635050 48 1 0 -1.363557 7.424954 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439571 3.884179 5.596082 2.841712 0.000000 6 N 5.924568 5.184269 6.195330 3.083105 1.348469 7 N 7.625232 5.329505 5.637042 4.488320 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343262 12.684795 13.144404 9.009733 10.158724 10 C 7.206045 5.845280 6.167926 4.057588 2.080651 11 C 6.591861 4.021899 5.238920 3.800802 1.344810 12 C 4.083776 3.010823 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874956 2.437150 3.842578 15 C 3.712788 3.807186 5.595712 2.955524 5.048972 16 C 1.735019 4.223828 7.158221 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976123 5.916620 18 C 2.540814 6.345493 8.773192 4.072118 5.333790 19 C 8.183772 11.568650 12.244533 7.975554 9.159447 20 C 3.979953 7.629230 9.471603 4.749109 6.043874 21 C 4.695788 8.720700 10.828843 6.073241 7.042215 22 C 6.069737 9.945711 11.625142 6.959519 7.950925 23 C 6.759702 10.211075 11.205362 6.762099 7.992365 24 C 6.292599 9.302072 9.900019 5.603857 7.127830 25 C 4.977783 7.982724 8.962357 4.465687 6.104507 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655435 28 C 7.587693 4.076046 1.342557 4.032127 4.672523 29 C 7.833789 3.615124 2.350454 4.944658 5.146148 30 C 6.920197 2.342379 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920452 6.814236 4.782424 3.122707 33 H 6.776768 3.415758 5.039111 4.288974 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224170 3.355001 4.112745 36 H 2.448122 7.241674 10.601075 6.039943 6.840446 37 H 4.419718 8.732422 11.359623 6.576988 7.296849 38 H 6.766780 10.808885 12.674556 7.981896 8.802124 39 H 7.118226 9.741421 9.737774 5.790560 7.452449 40 H 4.921526 7.361517 7.951020 3.613982 5.602396 41 H 6.555858 4.510988 2.589129 2.247994 3.769525 42 H 8.867518 4.503007 2.594726 5.988896 6.115131 43 H 7.361162 2.554502 4.507395 5.764526 5.439589 44 H 4.149060 2.310300 6.145747 3.358953 2.072497 45 H 3.492325 3.839078 6.765773 2.721350 2.042556 46 H 4.205333 4.649287 5.472425 2.619524 5.173621 47 H 3.462972 4.387732 6.570556 3.938629 5.954219 48 H 4.608686 3.469747 4.877627 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424523 0.000000 9 N 9.170167 11.255049 7.627726 0.000000 10 C 1.320773 1.357193 5.728219 9.941729 0.000000 11 C 2.201628 1.321097 5.659479 11.329780 2.085211 12 C 2.430539 3.599551 3.369464 10.036998 3.469098 13 C 3.295085 4.407247 2.966601 10.004534 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357364 6.774982 16 C 4.705464 6.423622 1.304161 8.888376 5.976502 17 C 6.020387 8.031613 2.305366 7.756217 7.336374 18 C 5.232955 7.358978 1.377499 6.858758 6.538018 19 C 8.236732 10.379937 6.482612 1.162374 9.093416 20 C 5.620827 7.858182 2.461103 5.390008 6.842560 21 C 6.536849 8.789912 3.730631 4.829830 7.715269 22 C 7.260560 9.511182 4.874980 3.508203 8.330775 23 C 7.182153 9.390755 5.085882 2.591264 8.158184 24 C 6.356262 8.521666 4.248213 3.509325 7.333396 25 C 5.523099 7.716474 2.867575 4.831462 6.634409 26 C 4.024350 4.365371 4.423073 11.339431 4.652809 27 C 4.398199 4.471401 5.180074 11.507104 4.775512 28 C 5.483749 5.048003 6.529367 12.820882 5.623658 29 C 6.175341 5.506994 7.203678 13.910732 6.298133 30 C 5.915796 5.416901 6.684519 13.782177 6.205076 31 C 4.909005 4.866029 5.359353 12.562636 5.432112 32 H 2.100039 2.150098 6.347616 9.643240 1.081838 33 H 3.230380 2.148553 6.153832 12.274430 3.145358 34 H 3.243618 5.022882 1.912373 8.158648 4.380862 35 H 5.082662 6.126279 3.320697 10.941708 6.139025 36 H 6.889742 8.921498 3.349247 7.712526 8.190130 37 H 6.907951 9.116567 4.071851 5.633648 8.111548 38 H 8.093488 10.325596 5.833749 3.490122 9.132586 39 H 6.614045 8.664792 4.888198 3.492589 7.469679 40 H 5.108728 7.194894 2.520192 5.646024 6.196274 41 H 4.188015 4.537489 4.923206 10.699307 4.577869 42 H 7.123007 6.232879 8.277093 14.912506 7.123528 43 H 6.712356 6.088916 7.445593 14.694865 6.974696 44 H 3.258276 3.957387 4.081760 10.967690 4.116032 45 H 2.516940 4.185358 2.759496 9.211201 3.746530 46 H 5.632350 6.953054 2.986134 9.629652 6.658037 47 H 6.632450 7.913461 3.468438 10.538474 7.736456 48 H 6.078366 6.931864 4.176264 11.318945 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559634 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205952 4.782511 4.812233 3.912267 4.669648 18 C 6.666154 4.379556 4.264953 3.667700 4.343321 19 C 10.368303 8.960329 8.921262 8.914421 9.256569 20 C 7.381180 5.359482 5.277399 4.930074 5.474197 21 C 8.374828 6.405210 6.524105 6.142547 6.763523 22 C 9.253537 7.483983 7.589958 7.340136 7.878860 23 C 9.250477 7.671633 7.622060 7.537870 7.927690 24 C 8.360650 6.825197 6.589762 6.593711 6.867654 25 C 7.383505 5.626580 5.334343 5.232065 5.558025 26 C 3.298775 2.514298 1.523581 2.534666 2.995182 27 C 3.717937 3.581828 2.532475 3.619807 3.661767 28 C 4.380895 4.722033 3.806855 4.766991 4.654939 29 C 4.687503 5.081116 4.350621 5.121823 5.094371 30 C 4.356190 4.392498 3.848307 4.420305 4.635633 31 C 3.665468 3.108361 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625634 33 H 1.081173 2.856943 3.581275 4.861183 5.902126 34 H 4.384346 2.658531 1.921933 2.474184 3.066786 35 H 4.903012 2.737001 2.167596 1.093569 2.154114 36 H 8.125004 5.740464 5.871531 4.948571 5.669215 37 H 8.621381 6.561149 6.817621 6.309321 7.040840 38 H 10.093691 8.347100 8.552893 8.271611 8.857396 39 H 8.606932 7.280573 6.930182 7.069571 7.210348 40 H 6.829369 5.135999 4.615298 4.607072 4.786769 41 H 4.007824 3.822481 2.724038 3.860045 3.813592 42 H 5.519767 6.129056 5.434472 6.172759 6.058685 43 H 5.004204 5.073350 4.697584 5.095393 5.348914 44 H 2.722168 1.091281 2.188261 2.812215 4.222802 45 H 3.300489 1.091433 2.176446 2.731488 4.174654 46 H 6.063052 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511237 2.170524 1.092955 48 H 5.862241 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501450 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540804 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284733 6.757688 27 C 4.868813 7.231235 6.547114 10.517680 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573630 8.983752 8.546845 12.902632 9.541017 30 C 5.868765 8.213551 7.959216 12.722953 9.089301 31 C 4.527306 6.851786 6.606904 11.482586 7.761152 32 H 6.761394 7.935449 7.048810 8.888695 7.142664 33 H 5.722141 7.618964 7.213458 11.283109 8.076524 34 H 2.428647 4.176598 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673442 3.406810 39 H 6.183016 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033091 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897267 42 H 7.638073 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774741 8.661645 13.617503 9.866468 44 H 3.378943 5.135207 5.003150 9.874850 6.123350 45 H 2.552589 3.919496 3.531087 8.120789 4.475393 46 H 2.763941 4.792919 4.183511 8.565962 5.078975 47 H 2.689584 4.480671 4.392887 9.428870 5.578470 48 H 3.434301 5.703893 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031567 9.072279 9.025011 7.915827 6.705348 27 C 8.696284 9.603539 9.356625 8.133938 7.049400 28 C 10.079068 10.986590 10.715477 9.471067 8.410975 29 C 10.840787 11.847959 11.703191 10.513517 9.372100 30 C 10.323629 11.430716 11.448783 10.353763 9.123388 31 C 8.969962 10.100848 10.180203 9.137464 7.875336 32 H 7.923978 8.372049 8.095468 7.325212 6.817624 33 H 9.097301 10.060779 10.115151 9.208460 8.151340 34 H 5.105032 5.998753 5.843247 4.725093 3.531854 35 H 6.800763 8.070043 8.397787 7.540981 6.166327 36 H 2.928441 4.248958 5.272061 5.286506 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247978 9.040585 8.662394 7.387656 6.404430 42 H 11.918164 12.914328 12.740724 11.530515 10.411034 43 H 11.054338 12.213630 12.314748 11.265665 10.002668 44 H 7.090167 8.247372 8.557007 7.778493 6.542489 45 H 5.419015 6.518349 6.813478 6.092261 4.902038 46 H 6.434162 7.420867 7.299967 6.144543 4.914867 47 H 6.773740 7.929622 8.085241 7.122456 5.811284 48 H 7.826406 8.928556 8.928056 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623598 5.608488 6.429649 7.194222 7.206762 33 H 3.141581 3.656972 4.065555 4.061783 3.593018 34 H 3.193583 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336225 9.142088 10.511774 11.159774 10.518187 38 H 10.051645 10.628422 12.013639 12.845587 12.382243 39 H 8.137883 8.171028 9.453972 10.588982 10.571209 40 H 5.884054 6.111587 7.450798 8.461081 8.304395 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047946 45 H 3.459785 4.486749 5.711448 6.134564 5.430343 46 H 3.321328 3.651796 4.733612 5.439410 5.222375 47 H 4.004457 4.723485 5.636185 5.957631 5.403753 48 H 2.662976 3.187350 3.924474 4.233580 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471038 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960215 0.000000 35 H 2.828394 7.117702 4.771793 3.478053 0.000000 36 H 7.849494 8.739698 8.543090 5.218981 5.204583 37 H 9.141254 8.386703 9.278502 5.635015 6.814619 38 H 11.036389 9.131578 10.904489 7.023351 8.939198 39 H 9.432224 7.372409 9.479917 5.012378 8.078921 40 H 7.115630 6.447200 7.558635 2.743507 5.623990 41 H 3.368800 5.267294 4.217310 3.169806 4.519808 42 H 3.389592 7.975413 4.828791 6.929638 6.059532 43 H 2.135646 7.996794 4.100766 6.553034 4.571490 44 H 2.804010 5.153283 2.682095 3.640365 2.560002 45 H 4.103359 4.595572 3.788899 2.553413 3.023849 46 H 4.246711 7.401176 6.238233 2.643506 3.062083 47 H 4.425516 8.584371 6.822372 3.876356 2.513193 48 H 3.063950 7.871555 5.722853 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305980 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804679 10.087223 7.322775 5.421492 42 H 11.087156 12.242940 13.917235 11.564543 9.479890 43 H 9.721112 11.165616 13.133880 11.535410 9.225499 44 H 6.026069 7.104840 9.056891 8.291853 6.097291 45 H 4.824833 5.524806 7.339144 6.661946 4.586975 46 H 5.804352 6.869478 8.445806 6.372182 4.036747 47 H 5.371361 6.958468 8.858177 7.542249 5.155848 48 H 6.700585 8.106199 9.917872 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982102 4.526419 0.000000 45 H 4.562784 7.193511 6.081251 1.772697 0.000000 46 H 3.490730 6.394839 6.057780 4.762346 4.402297 47 H 4.891827 6.871884 5.983857 4.906839 4.821749 48 H 3.550195 5.130728 4.544278 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304978 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830237487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000040 -0.000008 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1280 220. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000148 0.000000223 -0.000000018 2 9 0.000000220 0.000000825 0.000000447 3 9 -0.000000006 0.000000755 0.000000091 4 8 -0.000000006 0.000000139 -0.000000265 5 7 0.000000406 0.000000193 0.000000329 6 7 0.000000469 -0.000000403 0.000000628 7 7 0.000000255 -0.000000105 0.000000513 8 7 -0.000000291 0.000000094 -0.000000145 9 7 -0.000000426 -0.000001671 -0.000000894 10 6 0.000000415 -0.000000603 0.000000585 11 6 0.000000463 0.000000118 0.000000701 12 6 0.000000369 -0.000000059 0.000000308 13 6 0.000000121 0.000000434 0.000000174 14 6 -0.000000029 0.000000391 0.000000032 15 6 -0.000000277 0.000000540 -0.000000203 16 6 -0.000000006 0.000000084 -0.000000200 17 6 0.000000019 -0.000000012 -0.000000300 18 6 -0.000000164 -0.000000551 -0.000000030 19 6 -0.000000373 -0.000001497 -0.000000745 20 6 -0.000000235 -0.000000503 -0.000000375 21 6 -0.000000193 -0.000000809 -0.000000538 22 6 -0.000000113 -0.000001082 -0.000000557 23 6 -0.000000424 -0.000001090 -0.000000608 24 6 -0.000000443 -0.000000919 -0.000000703 25 6 -0.000000224 -0.000000659 -0.000000430 26 6 0.000000162 0.000000510 0.000000210 27 6 0.000000059 0.000000525 0.000000084 28 6 -0.000000054 0.000000790 0.000000249 29 6 0.000000180 0.000001004 0.000000368 30 6 0.000000238 0.000001007 0.000000460 31 6 0.000000134 0.000000858 0.000000309 32 1 0.000000517 -0.000000605 0.000000551 33 1 0.000000575 0.000000281 0.000000853 34 1 -0.000000168 -0.000000078 0.000000080 35 1 0.000000052 0.000000627 0.000000167 36 1 -0.000000060 -0.000000234 -0.000000170 37 1 -0.000000116 -0.000000721 -0.000000289 38 1 -0.000000209 -0.000001248 -0.000000525 39 1 -0.000000418 -0.000000997 -0.000000701 40 1 -0.000000331 -0.000000505 -0.000000491 41 1 -0.000000057 0.000000356 0.000000003 42 1 0.000000164 0.000001176 0.000000449 43 1 0.000000279 0.000001209 0.000000604 44 1 0.000000350 0.000000263 0.000000482 45 1 0.000000208 0.000000014 0.000000366 46 1 -0.000000323 0.000000465 -0.000000370 47 1 -0.000000336 0.000000666 -0.000000333 48 1 -0.000000225 0.000000801 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000060 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= 1.00D-11 DEPred=-2.96D-11 R=-3.38D-01 Trust test=-3.38D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00294 0.00327 0.00402 0.00751 Eigenvalues --- 0.00953 0.00964 0.01171 0.01370 0.01634 Eigenvalues --- 0.01804 0.01901 0.02049 0.02075 0.02079 Eigenvalues --- 0.02139 0.02149 0.02173 0.02185 0.02191 Eigenvalues --- 0.02195 0.02210 0.02218 0.02224 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02296 0.02417 Eigenvalues --- 0.02450 0.02499 0.03165 0.04565 0.04704 Eigenvalues --- 0.04883 0.05033 0.05400 0.05541 0.05605 Eigenvalues --- 0.05638 0.05920 0.06453 0.06678 0.07076 Eigenvalues --- 0.07394 0.08524 0.08597 0.09751 0.12677 Eigenvalues --- 0.14995 0.15445 0.15731 0.15891 0.15952 Eigenvalues --- 0.15987 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16016 0.16042 0.16140 0.16788 0.18281 Eigenvalues --- 0.18998 0.19356 0.20592 0.21936 0.22199 Eigenvalues --- 0.22293 0.22918 0.23151 0.23390 0.23907 Eigenvalues --- 0.24298 0.24530 0.24733 0.24945 0.25000 Eigenvalues --- 0.25078 0.25110 0.25759 0.25935 0.26745 Eigenvalues --- 0.27501 0.28451 0.29516 0.29795 0.30738 Eigenvalues --- 0.32245 0.33385 0.34455 0.34493 0.34561 Eigenvalues --- 0.34685 0.34692 0.34802 0.34903 0.35334 Eigenvalues --- 0.35419 0.35459 0.35467 0.35492 0.35495 Eigenvalues --- 0.35659 0.35861 0.35967 0.36506 0.36845 Eigenvalues --- 0.39981 0.40477 0.41033 0.41841 0.42423 Eigenvalues --- 0.42968 0.44275 0.45498 0.45865 0.46702 Eigenvalues --- 0.46873 0.46949 0.47409 0.47689 0.47764 Eigenvalues --- 0.48075 0.48264 0.49133 0.51627 0.52461 Eigenvalues --- 0.52662 0.54170 0.54513 0.56587 0.59553 Eigenvalues --- 0.63295 0.68316 1.26522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.46640190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94407381D-03 Quartic linear search produced a step of -0.65642. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 -0.00000 0.00000 2.54824 R8 2.54132 -0.00000 -0.00000 0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 -0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 0.00000 2.56472 R12 2.49651 -0.00000 -0.00000 0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 -0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 -0.00000 0.00000 2.04438 R17 2.04312 -0.00000 -0.00000 0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 -0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 -0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89677 0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 -0.00000 0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 -0.00000 0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 -0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 -0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 -0.00000 0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 -0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 -0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 -0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 -0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 -0.00000 0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 -0.00000 0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 -0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 -0.00000 0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 -0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 -0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 -0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 -0.00000 0.00000 -0.00000 1.78762 A7 1.78459 0.00000 -0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 -0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 -0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 0.00000 -0.00000 0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 -0.00000 0.00000 1.96614 A16 1.89962 -0.00000 -0.00000 0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 0.00000 1.85845 A18 1.92895 -0.00000 -0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 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 0.000025 0.000004 NO Predicted change in Energy=-1.549406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975530 6.693350 2 9 0 -1.999295 10.813149 2.800570 3 9 0 2.382602 9.366915 -0.039966 4 8 0 1.081473 8.427445 4.474814 5 7 0 1.112727 11.201110 5.092207 6 7 0 2.117579 10.929019 5.949301 7 7 0 2.699218 12.613283 4.557542 8 7 0 -0.488849 7.381085 6.490149 9 7 0 3.764179 4.213634 11.972959 10 6 0 3.042219 11.800598 5.588981 11 6 0 1.476775 12.202175 4.271323 12 6 0 -0.110676 10.433581 5.114465 13 6 0 -0.055618 9.193676 4.182003 14 6 0 -1.352209 8.341258 4.377538 15 6 0 -1.363535 7.116941 3.455191 16 6 0 -1.474794 7.893210 5.807157 17 6 0 -2.183721 7.277518 8.049443 18 6 0 -0.864190 7.032597 7.768890 19 6 0 2.979994 4.694077 11.262085 20 6 0 0.123378 6.438855 8.679762 21 6 0 -0.114977 6.362646 10.059543 22 6 0 0.815623 5.789162 10.909371 23 6 0 2.015261 5.284082 10.388635 24 6 0 2.268874 5.361884 9.013070 25 6 0 1.328584 5.934715 8.171803 26 6 0 0.066467 9.647614 2.732750 27 6 0 1.182926 9.292709 1.975279 28 6 0 1.296069 9.724355 0.662988 29 6 0 0.330579 10.509358 0.053113 30 6 0 -0.787956 10.870532 0.796548 31 6 0 -0.899098 10.438702 2.107760 32 1 0 3.996889 11.854832 6.094982 33 1 0 0.828051 12.596908 3.501727 34 1 0 0.904311 7.985726 5.327960 35 1 0 -2.211718 8.974566 4.140773 36 1 0 -2.733754 7.069961 8.956129 37 1 0 -1.028764 6.770062 10.479516 38 1 0 0.624104 5.737078 11.975688 39 1 0 3.197494 4.971181 8.610941 40 1 0 1.519662 5.988921 7.105917 41 1 0 1.957305 8.680203 2.419940 42 1 0 0.453414 10.828087 -0.975813 43 1 0 -1.575995 11.482671 0.371983 44 1 0 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6.331301 9.521314 4.976122 5.916620 18 C 2.540814 6.345490 8.773194 4.072117 5.333791 19 C 8.183771 11.568647 12.244535 7.975554 9.159451 20 C 3.979953 7.629226 9.471604 4.749107 6.043876 21 C 4.695789 8.720684 10.828833 6.073227 7.042189 22 C 6.069738 9.945696 11.625134 6.959507 7.950902 23 C 6.759701 10.211072 11.205365 6.762098 7.992368 24 C 6.292597 9.302081 9.900034 5.603869 7.127861 25 C 4.977782 7.982734 8.962372 4.465702 6.104541 26 C 5.259928 2.372855 3.623704 2.356658 3.012482 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146139 30 C 6.920197 2.342378 3.607361 4.795110 4.708988 31 C 5.599936 1.353007 4.065834 3.683851 3.679081 32 H 7.991438 6.920439 6.814194 4.782424 3.122707 33 H 6.776752 3.415743 5.039154 4.289003 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230745 35 H 2.842512 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840446 37 H 4.419719 8.732393 11.359602 6.576964 7.296799 38 H 6.766782 10.808863 12.674541 7.981878 8.802086 39 H 7.118224 9.741438 9.737799 5.790583 7.452500 40 H 4.921523 7.361539 7.951048 3.614017 5.602459 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115122 43 H 7.361161 2.554501 4.507395 5.764526 5.439579 44 H 4.149048 2.310303 6.145750 3.358953 2.072496 45 H 3.492328 3.839084 6.765770 2.721348 2.042557 46 H 4.205335 4.649289 5.472431 2.619522 5.173624 47 H 3.462976 4.387733 6.570561 3.938627 5.954221 48 H 4.608689 3.469749 4.877631 3.355595 5.253857 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424534 0.000000 9 N 9.170177 11.255073 7.627726 0.000000 10 C 1.320773 1.357193 5.728232 9.941751 0.000000 11 C 2.201628 1.321097 5.659485 11.329793 2.085210 12 C 2.430540 3.599551 3.369459 10.036990 3.469098 13 C 3.295078 4.407251 2.966599 10.004532 4.286283 14 C 4.605037 5.890387 2.475973 10.045154 5.722379 15 C 5.733295 6.923215 3.169513 10.357365 6.774981 16 C 4.705473 6.423628 1.304161 8.888376 5.976511 17 C 6.020401 8.031616 2.305366 7.756215 7.336387 18 C 5.232967 7.358987 1.377499 6.858757 6.538032 19 C 8.236743 10.379959 6.482612 1.162374 9.093438 20 C 5.620838 7.858194 2.461103 5.390008 6.842576 21 C 6.536831 8.789891 3.730627 4.829831 7.715254 22 C 7.260545 9.511167 4.874977 3.508204 8.330765 23 C 7.182164 9.390774 5.085882 2.591264 8.158205 24 C 6.356301 8.521720 4.248217 3.509324 7.333449 25 C 5.523142 7.716527 2.867580 4.831462 6.634463 26 C 4.024333 4.365368 4.423073 11.339430 4.652795 27 C 4.398174 4.471402 5.180075 11.507105 4.775492 28 C 5.483721 5.047997 6.529368 12.820883 5.623631 29 C 6.175315 5.506980 7.203678 13.910732 6.298105 30 C 5.915776 5.416884 6.684519 13.782176 6.205052 31 C 4.908990 4.866016 5.359352 12.562634 5.432094 32 H 2.100039 2.150098 6.347631 9.643271 1.081838 33 H 3.230380 2.148552 6.153836 12.274441 3.145358 34 H 3.243618 5.022900 1.912372 8.158647 4.380871 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889758 8.921501 3.349247 7.712522 8.190145 37 H 6.907912 9.116516 4.071843 5.633649 8.111506 38 H 8.093458 10.325561 5.833745 3.490123 9.132557 39 H 6.614104 8.664874 4.888203 3.492588 7.469758 40 H 5.108800 7.194981 2.520201 5.646024 6.196360 41 H 4.187988 4.537498 4.923208 10.699308 4.577852 42 H 7.122979 6.232863 8.277093 14.912507 7.123498 43 H 6.712339 6.088894 7.445592 14.694863 6.974672 44 H 3.258280 3.957382 4.081749 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746534 46 H 5.632344 6.953066 2.986135 9.629654 6.658037 47 H 6.632449 7.913466 3.468440 10.538477 7.736457 48 H 6.078356 6.931866 4.176264 11.318946 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559634 1.532907 0.000000 16 C 5.444054 2.965489 2.519205 1.503191 2.479257 17 C 7.205947 4.782504 4.812232 3.912268 4.669651 18 C 6.666155 4.379549 4.264951 3.667700 4.343323 19 C 10.368315 8.960322 8.921260 8.914420 9.256571 20 C 7.381184 5.359474 5.277396 4.930073 5.474199 21 C 8.374800 6.405180 6.524088 6.142542 6.763529 22 C 9.253515 7.483956 7.589944 7.340132 7.878866 23 C 9.250486 7.671625 7.622057 7.537869 7.927691 24 C 8.360692 6.825210 6.589772 6.593714 6.867651 25 C 7.383547 5.626596 5.334355 5.232070 5.558021 26 C 3.298782 2.514297 1.523581 2.534667 2.995184 27 C 3.717951 3.581827 2.532475 3.619809 3.661770 28 C 4.380905 4.722031 3.806855 4.766992 4.654943 29 C 4.687504 5.081115 4.350621 5.121824 5.094374 30 C 4.356184 4.392498 3.848308 4.420305 4.635636 31 C 3.665463 3.108362 2.562037 3.123535 3.614604 32 H 3.130073 4.455722 5.211915 6.626286 7.625631 33 H 1.081173 2.856942 3.581290 4.861187 5.902140 34 H 4.384364 2.658529 1.921933 2.474185 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154114 36 H 8.124998 5.740459 5.871529 4.948571 5.669218 37 H 8.621325 6.561100 6.817594 6.309311 7.040848 38 H 10.093651 8.347061 8.552872 8.271606 8.857404 39 H 8.606999 7.280601 6.930202 7.069577 7.210342 40 H 6.829444 5.136039 4.615327 4.607080 4.786759 41 H 4.007844 3.822479 2.724037 3.860046 3.813595 42 H 5.519767 6.129056 5.434472 6.172760 6.058688 43 H 5.004193 5.073351 4.697584 5.095393 5.348916 44 H 2.722161 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731492 4.174656 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707806 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942047 3.762361 2.451474 2.423657 25 C 4.157666 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547114 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546844 12.902633 9.541016 30 C 5.868764 8.213549 7.959215 12.722952 9.089299 31 C 4.527305 6.851783 6.606902 11.482584 7.761150 32 H 6.761406 7.935469 7.048830 8.888725 7.142687 33 H 5.722140 7.618951 7.213454 11.283118 8.076524 34 H 2.428648 4.176598 3.161358 7.096284 3.773227 35 H 2.118779 4.261274 4.330163 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826110 2.738008 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514260 8.774738 8.661643 13.617502 9.866465 44 H 3.378933 5.135192 5.003136 9.874838 6.123336 45 H 2.552590 3.919492 3.531080 8.120777 4.475382 46 H 2.763941 4.792921 4.183512 8.565964 5.078977 47 H 2.689585 4.480676 4.392891 9.428874 5.578474 48 H 3.434301 5.703895 5.399617 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031552 9.072267 9.025010 7.915838 6.705361 27 C 8.696271 9.603528 9.356625 8.133951 7.049415 28 C 10.079056 10.986580 10.715478 9.471080 8.410989 29 C 10.840774 11.847947 11.703191 10.513529 9.372113 30 C 10.323614 11.430703 11.448781 10.353774 9.123400 31 C 8.969946 10.100834 10.180201 9.137474 7.875347 32 H 7.923970 8.372046 8.095497 7.325274 6.817685 33 H 9.097268 10.060753 10.115157 9.208498 8.151378 34 H 5.105018 5.998742 5.843246 4.725104 3.531869 35 H 6.800757 8.070038 8.397787 7.540985 6.166332 36 H 2.928448 4.248962 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247967 9.040575 8.662396 7.387670 6.404446 42 H 11.918151 12.914317 12.740724 11.530527 10.411047 43 H 11.054323 12.213617 12.314745 11.265675 10.002679 44 H 7.090131 8.247340 8.556994 7.778500 6.542499 45 H 5.418980 6.518318 6.813466 6.092269 4.902052 46 H 6.434169 7.420874 7.299969 6.144538 4.914861 47 H 6.773754 7.929635 8.085244 7.122449 5.811275 48 H 7.826410 8.928560 8.928057 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623579 5.608460 6.429613 7.194186 7.206732 33 H 3.141604 3.657009 4.065592 4.061808 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336199 9.142065 10.511751 11.159750 10.518161 38 H 10.051625 10.628404 12.013621 12.845568 12.382223 39 H 8.137904 8.171052 9.453995 10.589005 10.571229 40 H 5.884081 6.111616 7.450825 8.461106 8.304419 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988166 4.926236 4.982236 4.047950 45 H 3.459785 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733617 5.439415 5.222379 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187352 3.924477 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471017 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012219 4.960237 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849493 8.739720 8.543074 5.218980 5.204584 37 H 9.141227 8.386669 9.278440 5.634993 6.814608 38 H 11.036369 9.131555 10.904444 7.023334 8.939190 39 H 9.432244 7.372498 9.479981 5.012398 8.078928 40 H 7.115654 6.447291 7.558705 2.743541 5.623999 41 H 3.368800 5.267268 4.217352 3.169807 4.519809 42 H 3.389592 7.975373 4.828814 6.929638 6.059531 43 H 2.135646 7.996766 4.100763 6.553034 4.571489 44 H 2.804014 5.153284 2.682082 3.640361 2.559997 45 H 4.103362 4.595578 3.788893 2.553409 3.023856 46 H 4.246713 7.401173 6.238254 2.643505 3.062083 47 H 4.425517 8.584372 6.822380 3.876357 2.513193 48 H 3.063952 7.871544 5.722869 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306000 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301090 4.958710 4.304702 0.000000 40 H 4.762717 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804658 10.087207 7.322801 5.421524 42 H 11.087156 12.242916 13.917216 11.564566 9.479915 43 H 9.721110 11.165588 13.133859 11.535429 9.225522 44 H 6.026055 7.104784 9.056847 8.291876 6.097322 45 H 4.824830 5.524753 7.339102 6.661968 4.587012 46 H 5.804354 6.869489 8.445816 6.372174 4.036732 47 H 5.371366 6.958489 8.858196 7.542236 5.155827 48 H 6.700587 8.106203 9.917878 8.081838 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474211 5.982107 4.526424 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490734 6.394844 6.057783 4.762342 4.402296 47 H 4.891830 6.871888 5.983859 4.906834 4.821753 48 H 3.550197 5.130732 4.544281 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829016061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-80496.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= 0.000032 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1614 1397. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000015 0.000000223 -0.000000087 2 9 0.000000323 0.000000787 0.000000436 3 9 -0.000000018 0.000000749 0.000000107 4 8 -0.000000030 0.000000084 -0.000000016 5 7 0.000000477 0.000000236 0.000000337 6 7 0.000000354 -0.000000371 0.000000546 7 7 0.000000278 -0.000000106 0.000000478 8 7 -0.000000143 -0.000000125 -0.000000126 9 7 -0.000000367 -0.000001726 -0.000000824 10 6 0.000000455 -0.000000552 0.000000733 11 6 0.000000478 0.000000003 0.000000596 12 6 0.000000245 0.000000082 0.000000369 13 6 0.000000090 0.000000259 0.000000148 14 6 -0.000000035 0.000000444 0.000000053 15 6 -0.000000264 0.000000573 -0.000000228 16 6 -0.000000201 0.000000207 -0.000000179 17 6 -0.000000020 -0.000000092 -0.000000193 18 6 -0.000000114 -0.000000363 -0.000000121 19 6 -0.000000586 -0.000001322 -0.000000951 20 6 -0.000000240 -0.000000522 -0.000000455 21 6 -0.000000177 -0.000000877 -0.000000396 22 6 -0.000000153 -0.000001116 -0.000000548 23 6 -0.000000270 -0.000001176 -0.000000638 24 6 -0.000000380 -0.000000927 -0.000000538 25 6 -0.000000216 -0.000000608 -0.000000421 26 6 0.000000102 0.000000551 0.000000185 27 6 0.000000035 0.000000513 0.000000136 28 6 0.000000089 0.000000733 0.000000208 29 6 0.000000126 0.000001029 0.000000342 30 6 0.000000200 0.000001019 0.000000478 31 6 0.000000056 0.000000857 0.000000451 32 1 0.000000522 -0.000000601 0.000000558 33 1 0.000000598 0.000000256 0.000000826 34 1 -0.000000083 -0.000000004 -0.000000167 35 1 0.000000047 0.000000616 0.000000155 36 1 -0.000000123 -0.000000214 -0.000000169 37 1 -0.000000151 -0.000000758 -0.000000286 38 1 -0.000000243 -0.000001262 -0.000000553 39 1 -0.000000438 -0.000000948 -0.000000727 40 1 -0.000000302 -0.000000465 -0.000000512 41 1 -0.000000057 0.000000354 -0.000000012 42 1 0.000000165 0.000001183 0.000000421 43 1 0.000000289 0.000001206 0.000000596 44 1 0.000000347 0.000000314 0.000000507 45 1 0.000000214 -0.000000092 0.000000315 46 1 -0.000000322 0.000000457 -0.000000361 47 1 -0.000000317 0.000000694 -0.000000312 48 1 -0.000000227 0.000000800 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001726 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000044 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= -5.91D-12 DEPred=-1.55D-11 R= 3.82D-01 Trust test= 3.82D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00193 0.00313 0.00326 0.00404 0.00738 Eigenvalues --- 0.00947 0.00969 0.01152 0.01379 0.01634 Eigenvalues --- 0.01804 0.01898 0.02047 0.02075 0.02079 Eigenvalues --- 0.02139 0.02147 0.02172 0.02185 0.02191 Eigenvalues --- 0.02195 0.02211 0.02218 0.02224 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02295 0.02411 Eigenvalues --- 0.02452 0.02499 0.03157 0.04567 0.04710 Eigenvalues --- 0.04809 0.05035 0.05413 0.05544 0.05602 Eigenvalues --- 0.05644 0.05896 0.06454 0.06682 0.07085 Eigenvalues --- 0.07390 0.08518 0.08590 0.09741 0.12690 Eigenvalues --- 0.15054 0.15445 0.15706 0.15880 0.15952 Eigenvalues --- 0.15986 0.16000 0.16001 0.16006 0.16008 Eigenvalues --- 0.16017 0.16043 0.16143 0.16799 0.18194 Eigenvalues --- 0.18971 0.19398 0.20614 0.21887 0.22199 Eigenvalues --- 0.22217 0.22915 0.23149 0.23386 0.23914 Eigenvalues --- 0.24318 0.24556 0.24745 0.24944 0.25002 Eigenvalues --- 0.25078 0.25114 0.25760 0.25901 0.26764 Eigenvalues --- 0.27519 0.28473 0.29515 0.29821 0.30748 Eigenvalues --- 0.32272 0.33376 0.34454 0.34494 0.34561 Eigenvalues --- 0.34688 0.34710 0.34806 0.34916 0.35335 Eigenvalues --- 0.35419 0.35459 0.35468 0.35491 0.35494 Eigenvalues --- 0.35659 0.35864 0.35967 0.36511 0.36851 Eigenvalues --- 0.39925 0.40467 0.40971 0.41833 0.42419 Eigenvalues --- 0.42979 0.44232 0.45496 0.45949 0.46724 Eigenvalues --- 0.46859 0.46950 0.47428 0.47695 0.47792 Eigenvalues --- 0.48078 0.48268 0.49099 0.51570 0.52442 Eigenvalues --- 0.52688 0.54104 0.54515 0.56608 0.59578 Eigenvalues --- 0.63229 0.68311 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.23595285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92544584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 -0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 0.00000 0.00000 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-0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12632 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.833372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975548 6.693359 2 9 0 -1.999297 10.813150 2.800566 3 9 0 2.382592 9.366899 -0.039973 4 8 0 1.081472 8.427454 4.474816 5 7 0 1.112732 11.201114 5.092204 6 7 0 2.117567 10.929033 5.949320 7 7 0 2.699242 12.613263 4.557534 8 7 0 -0.488848 7.381093 6.490154 9 7 0 3.764179 4.213621 11.972952 10 6 0 3.042219 11.800599 5.588997 11 6 0 1.476801 12.202158 4.271303 12 6 0 -0.110676 10.433593 5.114459 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352210 8.341266 4.377543 15 6 0 -1.363539 7.116946 3.455200 16 6 0 -1.474792 7.893221 5.807163 17 6 0 -2.183717 7.277532 8.049450 18 6 0 -0.864188 7.032606 7.768895 19 6 0 2.979995 4.694068 11.262080 20 6 0 0.123379 6.438858 8.679765 21 6 0 -0.114997 6.362598 10.059540 22 6 0 0.815603 5.789111 10.909365 23 6 0 2.015263 5.284076 10.388633 24 6 0 2.268896 5.361928 9.013074 25 6 0 1.328606 5.934762 8.171811 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296061 9.724343 0.662982 29 6 0 0.330571 10.509344 0.053105 30 6 0 -0.787962 10.870523 0.796541 31 6 0 -0.899102 10.438699 2.107755 32 1 0 3.996882 11.854837 6.095014 33 1 0 0.828093 12.596878 3.501687 34 1 0 0.904310 7.985736 5.327962 35 1 0 -2.211719 8.974574 4.140778 36 1 0 -2.733751 7.069982 8.956138 37 1 0 -1.028802 6.769976 10.479511 38 1 0 0.624068 5.736987 11.975677 39 1 0 3.197532 4.971261 8.610948 40 1 0 1.519700 5.989005 7.105930 41 1 0 1.957300 8.680199 2.419937 42 1 0 0.453403 10.828068 -0.975823 43 1 0 -1.576002 11.482661 0.371975 44 1 0 -0.940586 11.085170 4.835909 45 1 0 -0.253854 10.109024 6.146632 46 1 0 -0.481166 6.499093 3.637259 47 1 0 -2.256677 6.513201 3.635054 48 1 0 -1.363556 7.424953 2.406756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636072 4.240967 4.791533 0.000000 5 N 5.439568 3.884179 5.596081 2.841713 0.000000 6 N 5.924564 5.184270 6.195331 3.083107 1.348469 7 N 7.625227 5.329503 5.637039 4.488320 2.190217 8 N 2.553774 5.260564 7.404805 2.760862 4.371713 9 N 9.343262 12.684799 13.144407 9.009736 10.158736 10 C 7.206042 5.845280 6.167926 4.057590 2.080651 11 C 6.591857 4.021898 5.238917 3.800801 1.344810 12 C 4.083772 3.010823 5.824293 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712790 3.807185 5.595714 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916619 18 C 2.540814 6.345494 8.773193 4.072119 5.333793 19 C 8.183772 11.568653 12.244535 7.975557 9.159459 20 C 3.979954 7.629231 9.471604 4.749110 6.043881 21 C 4.695788 8.720705 10.828847 6.073245 7.042228 22 C 6.069737 9.945716 11.625146 6.959523 7.950939 23 C 6.759702 10.211078 11.205365 6.762102 7.992375 24 C 6.292599 9.302073 9.900019 5.603857 7.127835 25 C 4.977784 7.982724 8.962357 4.465686 6.104509 26 C 5.259927 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655434 28 C 7.587693 4.076046 1.342557 4.032127 4.672522 29 C 7.833788 3.615124 2.350454 4.944658 5.146147 30 C 6.920196 2.342378 3.607361 4.795110 4.708996 31 C 5.599935 1.353007 4.065834 3.683851 3.679088 32 H 7.991420 6.920452 6.814237 4.782427 3.122707 33 H 6.776764 3.415756 5.039106 4.288972 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448122 7.241672 10.601076 6.039942 6.840444 37 H 4.419718 8.732430 11.359629 6.576994 7.296865 38 H 6.766780 10.808892 12.674562 7.981901 8.802141 39 H 7.118227 9.741419 9.737772 5.790559 7.452451 40 H 4.921527 7.361513 7.951017 3.613978 5.602392 41 H 6.555858 4.510988 2.589129 2.247995 3.769524 42 H 8.867517 4.503007 2.594726 5.988897 6.115131 43 H 7.361160 2.554501 4.507395 5.764526 5.439588 44 H 4.149055 2.310300 6.145746 3.358953 2.072497 45 H 3.492321 3.839078 6.765772 2.721349 2.042556 46 H 4.205336 4.649287 5.472427 2.619526 5.173623 47 H 3.462975 4.387731 6.570558 3.938630 5.954220 48 H 4.608688 3.469746 4.877629 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424526 0.000000 9 N 9.170182 11.255066 7.627726 0.000000 10 C 1.320773 1.357194 5.728224 9.941747 0.000000 11 C 2.201628 1.321097 5.659482 11.329793 2.085211 12 C 2.430539 3.599551 3.369466 10.037006 3.469098 13 C 3.295086 4.407246 2.966602 10.004538 4.286287 14 C 4.605038 5.890384 2.475974 10.045155 5.722379 15 C 5.733301 6.923209 3.169512 10.357360 6.774984 16 C 4.705466 6.423622 1.304161 8.888376 5.976503 17 C 6.020387 8.031612 2.305366 7.756216 7.336373 18 C 5.232960 7.358982 1.377499 6.858758 6.538022 19 C 8.236747 10.379952 6.482612 1.162374 9.093433 20 C 5.620835 7.858189 2.461103 5.390008 6.842568 21 C 6.536863 8.789927 3.730632 4.829830 7.715284 22 C 7.260576 9.511199 4.874980 3.508203 8.330793 23 C 7.182166 9.390768 5.085882 2.591264 8.158199 24 C 6.356269 8.521672 4.248213 3.509324 7.333404 25 C 5.523103 7.716477 2.867575 4.831462 6.634413 26 C 4.024351 4.365369 4.423075 11.339434 4.652810 27 C 4.398201 4.471399 5.180076 11.507107 4.775513 28 C 5.483750 5.048000 6.529368 12.820885 5.623658 29 C 6.175341 5.506991 7.203679 13.910735 6.298133 30 C 5.915797 5.416899 6.684520 13.782181 6.205076 31 C 4.909006 4.866027 5.359354 12.562639 5.432111 32 H 2.100039 2.150099 6.347621 9.643261 1.081838 33 H 3.230380 2.148552 6.153834 12.274442 3.145358 34 H 3.243621 5.022882 1.912374 8.158651 4.380865 35 H 5.082662 6.126278 3.320697 10.941709 6.139025 36 H 6.889740 8.921496 3.349247 7.712526 8.190128 37 H 6.907969 9.116586 4.071853 5.633647 8.111566 38 H 8.093508 10.325617 5.833750 3.490122 9.132608 39 H 6.614049 8.664794 4.888196 3.492589 7.469683 40 H 5.108725 7.194890 2.520190 5.646024 6.196271 41 H 4.188016 4.537487 4.923208 10.699309 4.577869 42 H 7.123007 6.232876 8.277094 14.912509 7.123528 43 H 6.712357 6.088914 7.445594 14.694868 6.974695 44 H 3.258276 3.957386 4.081761 10.967697 4.116032 45 H 2.516940 4.185358 2.759499 9.211209 3.746529 46 H 5.632353 6.953055 2.986133 9.629648 6.658039 47 H 6.632451 7.913461 3.468436 10.538469 7.736458 48 H 6.078368 6.931864 4.176263 11.318941 6.977378 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782509 4.812233 3.912267 4.669649 18 C 6.666157 4.379558 4.264954 3.667700 4.343321 19 C 10.368315 8.960337 8.921266 8.914421 9.256566 20 C 7.381186 5.359486 5.277401 4.930074 5.474195 21 C 8.374841 6.405220 6.524110 6.142549 6.763520 22 C 9.253552 7.483992 7.589963 7.340137 7.878857 23 C 9.250487 7.671639 7.622063 7.537870 7.927687 24 C 8.360655 6.825199 6.589763 6.593710 6.867652 25 C 7.383506 5.626580 5.334343 5.232065 5.558023 26 C 3.298773 2.514298 1.523581 2.534666 2.995183 27 C 3.717934 3.581828 2.532475 3.619808 3.661768 28 C 4.380892 4.722032 3.806855 4.766992 4.654941 29 C 4.687500 5.081115 4.350621 5.121824 5.094371 30 C 4.356188 4.392498 3.848307 4.420305 4.635633 31 C 3.665466 3.108361 2.562037 3.123535 3.614603 32 H 3.130074 4.455721 5.211921 6.626286 7.625637 33 H 1.081173 2.856943 3.581273 4.861181 5.902124 34 H 4.384346 2.658531 1.921933 2.474183 3.066786 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125002 5.740462 5.871530 4.948570 5.669216 37 H 8.621397 6.561161 6.817628 6.309323 7.040837 38 H 10.093709 8.347112 8.552899 8.271613 8.857393 39 H 8.606934 7.280573 6.930181 7.069569 7.210346 40 H 6.829364 5.135995 4.615294 4.607070 4.786768 41 H 4.007821 3.822481 2.724038 3.860046 3.813594 42 H 5.519764 6.129056 5.434472 6.172759 6.058685 43 H 5.004202 5.073350 4.697584 5.095392 5.348914 44 H 2.722168 1.091281 2.188261 2.812214 4.222801 45 H 3.300490 1.091433 2.176446 2.731489 4.174654 46 H 6.063051 4.218965 2.781842 2.168027 1.092461 47 H 6.834318 4.707805 3.511237 2.170524 1.092955 48 H 5.862239 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227530 1.371079 0.000000 19 C 7.735362 6.607511 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403457 3.772337 2.451146 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540804 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485145 3.717011 1.401678 26 C 3.860751 6.240828 5.750406 10.284736 6.757690 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899755 11.852433 8.742905 29 C 6.573630 8.983751 8.546846 12.902635 9.541019 30 C 5.868765 8.213550 7.959217 12.722956 9.089302 31 C 4.527306 6.851785 6.606905 11.482589 7.761154 32 H 6.761396 7.935449 7.048815 8.888715 7.142674 33 H 5.722140 7.618963 7.213460 11.283119 8.076529 34 H 2.428646 4.176597 3.161360 7.096288 3.773230 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673442 3.406810 39 H 6.183015 5.881497 4.632037 2.674445 3.407197 40 H 3.778865 4.033092 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267911 9.752878 6.897268 42 H 7.638073 10.050685 9.623496 13.920341 10.611525 43 H 6.514261 8.774740 8.661645 13.617507 9.866469 44 H 3.378942 5.135205 5.003151 9.874858 6.123354 45 H 2.552589 3.919495 3.531090 8.120797 4.475398 46 H 2.763941 4.792920 4.183510 8.565958 5.078972 47 H 2.689584 4.480672 4.392886 9.428865 5.578467 48 H 3.434301 5.703893 5.399615 10.234302 6.521809 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400911 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031572 9.072284 9.025014 7.915827 6.705347 27 C 8.696288 9.603543 9.356627 8.133938 7.049400 28 C 10.079073 10.986594 10.715480 9.471067 8.410974 29 C 10.840791 11.847963 11.703194 10.513517 9.372099 30 C 10.323634 11.430721 11.448786 10.353764 9.123387 31 C 8.969966 10.100853 10.180207 9.137464 7.875335 32 H 7.923995 8.372069 8.095485 7.325222 6.817629 33 H 9.097312 10.060792 10.115160 9.208463 8.151340 34 H 5.105036 5.998757 5.843250 4.725094 3.531854 35 H 6.800765 8.070045 8.397788 7.540981 6.166326 36 H 2.928439 4.248957 5.272061 5.286507 4.290295 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247982 9.040589 8.662397 7.387656 6.404430 42 H 11.918168 12.914332 12.740727 11.530515 10.411034 43 H 11.054343 12.213635 12.314750 11.265665 10.002668 44 H 7.090176 8.247382 8.557013 7.778495 6.542490 45 H 5.419025 6.518360 6.813486 6.092264 4.902039 46 H 6.434158 7.420863 7.299964 6.144540 4.914865 47 H 6.773735 7.929616 8.085236 7.122453 5.811282 48 H 7.826404 8.928554 8.928053 7.816279 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623599 5.608489 6.429650 7.194223 7.206762 33 H 3.141578 3.656967 4.065550 4.061778 3.593014 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024134 9.209193 37 H 8.336232 9.142094 10.511780 11.159781 10.518194 38 H 10.051651 10.628427 12.013644 12.845593 12.382250 39 H 8.137882 8.171027 9.453970 10.588981 10.571207 40 H 5.884050 6.111584 7.450794 8.461077 8.304391 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926232 4.982231 4.047945 45 H 3.459785 4.486749 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636186 5.957631 5.403752 48 H 2.662977 3.187351 3.924476 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471038 0.000000 33 H 3.095801 4.161393 0.000000 34 H 4.431598 5.012216 4.960214 0.000000 35 H 2.828393 7.117702 4.771790 3.478052 0.000000 36 H 7.849493 8.739696 8.543088 5.218980 5.204583 37 H 9.141261 8.386723 9.278517 5.635020 6.814623 38 H 11.036396 9.131603 10.904505 7.023356 8.939200 39 H 9.432222 7.372415 9.479917 5.012377 8.078919 40 H 7.115626 6.447198 7.558629 2.743503 5.623988 41 H 3.368800 5.267296 4.217305 3.169806 4.519809 42 H 3.389592 7.975414 4.828786 6.929638 6.059532 43 H 2.135646 7.996794 4.100762 6.553033 4.571490 44 H 2.804010 5.153282 2.682095 3.640365 2.560001 45 H 4.103359 4.595572 3.788899 2.553413 3.023849 46 H 4.246711 7.401180 6.238230 2.643506 3.062083 47 H 4.425516 8.584374 6.822369 3.876356 2.513193 48 H 3.063950 7.871557 5.722850 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305975 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301103 4.958709 4.304702 0.000000 40 H 4.762733 4.299515 4.957833 2.473056 0.000000 41 H 8.204918 8.804685 10.087228 7.322774 5.421489 42 H 11.087155 12.242946 13.917241 11.564541 9.479887 43 H 9.721110 11.165622 13.133887 11.535408 9.225496 44 H 6.026065 7.104852 9.056903 8.291853 6.097286 45 H 4.824831 5.524820 7.339157 6.661947 4.586971 46 H 5.804354 6.869475 8.445801 6.372179 4.036747 47 H 5.371363 6.958463 8.858171 7.542247 5.155849 48 H 6.700585 8.106197 9.917869 8.081840 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982102 4.526419 0.000000 45 H 4.562784 7.193511 6.081251 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871885 5.983857 4.906838 4.821749 48 H 3.550197 5.130729 4.544278 4.413262 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828457992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000044 -0.000002 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000177 0.000000148 0.000000124 2 9 0.000000121 0.000000860 0.000000505 3 9 -0.000000013 0.000000750 0.000000097 4 8 0.000000019 0.000000146 -0.000000309 5 7 0.000000027 -0.000000392 0.000000672 6 7 0.000000417 -0.000000190 0.000000408 7 7 0.000000819 -0.000000188 0.000000929 8 7 -0.000000265 0.000000016 -0.000000397 9 7 -0.000000561 -0.000001585 -0.000001011 10 6 0.000000398 -0.000000306 0.000000248 11 6 0.000000600 0.000000114 0.000000820 12 6 0.000000392 0.000000037 0.000000266 13 6 0.000000037 0.000000481 0.000000124 14 6 -0.000000020 0.000000350 -0.000000030 15 6 -0.000000262 0.000000608 -0.000000196 16 6 0.000000232 0.000000100 0.000000063 17 6 -0.000000197 -0.000000045 -0.000000242 18 6 -0.000000236 -0.000000273 -0.000000249 19 6 -0.000000030 -0.000001697 -0.000000453 20 6 -0.000000185 -0.000000581 -0.000000272 21 6 -0.000000249 -0.000000771 -0.000000485 22 6 -0.000000283 -0.000001028 -0.000000527 23 6 -0.000000485 -0.000001068 -0.000000582 24 6 -0.000000382 -0.000000907 -0.000000845 25 6 -0.000000289 -0.000000625 -0.000000591 26 6 0.000000122 0.000000501 0.000000235 27 6 0.000000028 0.000000538 0.000000077 28 6 -0.000000103 0.000000837 0.000000222 29 6 0.000000216 0.000000972 0.000000409 30 6 0.000000265 0.000001005 0.000000444 31 6 0.000000293 0.000000782 0.000000236 32 1 0.000000393 -0.000000629 0.000000483 33 1 0.000000392 0.000000372 0.000000654 34 1 -0.000000131 -0.000000187 0.000000171 35 1 0.000000036 0.000000621 0.000000157 36 1 -0.000000052 -0.000000242 -0.000000224 37 1 -0.000000077 -0.000000736 -0.000000306 38 1 -0.000000198 -0.000001247 -0.000000487 39 1 -0.000000362 -0.000001024 -0.000000716 40 1 -0.000000334 -0.000000493 -0.000000481 41 1 -0.000000046 0.000000338 0.000000011 42 1 0.000000160 0.000001174 0.000000457 43 1 0.000000269 0.000001215 0.000000602 44 1 0.000000328 0.000000287 0.000000508 45 1 0.000000237 0.000000025 0.000000335 46 1 -0.000000314 0.000000463 -0.000000361 47 1 -0.000000331 0.000000672 -0.000000327 48 1 -0.000000221 0.000000804 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000519 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 0.000000069 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= -1.64D-11 DEPred=-1.83D-11 R= 8.93D-01 Trust test= 8.93D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00195 0.00295 0.00326 0.00403 0.00748 Eigenvalues --- 0.00951 0.00967 0.01165 0.01371 0.01635 Eigenvalues --- 0.01804 0.01902 0.02049 0.02076 0.02079 Eigenvalues --- 0.02139 0.02148 0.02172 0.02185 0.02191 Eigenvalues --- 0.02196 0.02210 0.02218 0.02224 0.02237 Eigenvalues --- 0.02244 0.02263 0.02269 0.02295 0.02416 Eigenvalues --- 0.02449 0.02499 0.03168 0.04567 0.04708 Eigenvalues --- 0.04875 0.05033 0.05404 0.05543 0.05604 Eigenvalues --- 0.05658 0.05914 0.06429 0.06685 0.07078 Eigenvalues --- 0.07397 0.08522 0.08604 0.09761 0.12677 Eigenvalues --- 0.14989 0.15450 0.15741 0.15885 0.15954 Eigenvalues --- 0.15985 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16017 0.16043 0.16142 0.16803 0.18267 Eigenvalues --- 0.18968 0.19361 0.20575 0.21932 0.22196 Eigenvalues --- 0.22268 0.22914 0.23124 0.23390 0.23909 Eigenvalues --- 0.24325 0.24552 0.24745 0.24945 0.25001 Eigenvalues --- 0.25086 0.25115 0.25761 0.25957 0.26761 Eigenvalues --- 0.27500 0.28449 0.29510 0.29801 0.30744 Eigenvalues --- 0.32259 0.33376 0.34454 0.34495 0.34560 Eigenvalues --- 0.34683 0.34693 0.34807 0.34920 0.35335 Eigenvalues --- 0.35419 0.35459 0.35467 0.35491 0.35496 Eigenvalues --- 0.35659 0.35874 0.35970 0.36522 0.36850 Eigenvalues --- 0.39982 0.40486 0.41076 0.41856 0.42428 Eigenvalues --- 0.42966 0.44298 0.45503 0.45785 0.46690 Eigenvalues --- 0.46877 0.46955 0.47428 0.47687 0.47781 Eigenvalues --- 0.48081 0.48260 0.49145 0.51562 0.52396 Eigenvalues --- 0.52717 0.54176 0.54490 0.56584 0.59534 Eigenvalues --- 0.63365 0.68305 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.68573197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95199947D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91751 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 -0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00001 0.00001 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00001 -0.00001 1.27172 D6 -0.83374 0.00000 0.00000 -0.00001 -0.00001 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00001 -0.00001 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 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3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-1.699443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975533 6.693350 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382603 9.366918 -0.039966 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112727 11.201106 5.092210 6 7 0 2.117575 10.929014 5.949307 7 7 0 2.699221 12.613276 4.557548 8 7 0 -0.488850 7.381083 6.490146 9 7 0 3.764182 4.213639 11.972959 10 6 0 3.042218 11.800592 5.588990 11 6 0 1.476778 12.202170 4.271326 12 6 0 -0.110677 10.433579 5.114465 13 6 0 -0.055620 9.193675 4.182001 14 6 0 -1.352211 8.341257 4.377536 15 6 0 -1.363538 7.116940 3.455189 16 6 0 -1.474794 7.893208 5.807155 17 6 0 -2.183719 7.277522 8.049443 18 6 0 -0.864189 7.032598 7.768889 19 6 0 2.979996 4.694081 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114977 6.362646 10.059542 22 6 0 0.815624 5.789164 10.909371 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268876 5.361888 9.013069 25 6 0 1.328586 5.934718 8.171803 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296070 9.724356 0.662988 29 6 0 0.330580 10.509360 0.053113 30 6 0 -0.787956 10.870534 0.796547 31 6 0 -0.899099 10.438702 2.107758 32 1 0 3.996887 11.854824 6.094994 33 1 0 0.828058 12.596904 3.501728 34 1 0 0.904310 7.985724 5.327958 35 1 0 -2.211720 8.974565 4.140772 36 1 0 -2.733751 7.069969 8.956131 37 1 0 -1.028765 6.770060 10.479515 38 1 0 0.624105 5.737079 11.975688 39 1 0 3.197497 4.971186 8.610941 40 1 0 1.519664 5.988924 7.105917 41 1 0 1.957304 8.680203 2.419939 42 1 0 0.453415 10.828090 -0.975813 43 1 0 -1.575995 11.482672 0.371982 44 1 0 -0.940591 11.085155 4.835920 45 1 0 -0.253853 10.109006 6.146636 46 1 0 -0.481164 6.499087 3.637248 47 1 0 -2.256675 6.513193 3.635039 48 1 0 -1.363552 7.424950 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791531 0.000000 5 N 5.439566 3.884176 5.596076 2.841718 0.000000 6 N 5.924572 5.184266 6.195303 3.083099 1.348469 7 N 7.625226 5.329494 5.637041 4.488335 2.190218 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684793 13.144406 9.009733 10.158721 10 C 7.206047 5.845272 6.167901 4.057591 2.080651 11 C 6.591850 4.021891 5.238932 3.800820 1.344810 12 C 4.083769 3.010826 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712792 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976121 5.916612 18 C 2.540814 6.345490 8.773193 4.072117 5.333785 19 C 8.183771 11.568648 12.244535 7.975554 9.159444 20 C 3.979953 7.629227 9.471603 4.749107 6.043869 21 C 4.695788 8.720685 10.828833 6.073227 7.042183 22 C 6.069738 9.945697 11.625133 6.959507 7.950896 23 C 6.759701 10.211072 11.205364 6.762099 7.992361 24 C 6.292598 9.302081 9.900033 5.603869 7.127853 25 C 4.977782 7.982735 8.962371 4.465701 6.104534 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944657 5.146141 30 C 6.920197 2.342378 3.607361 4.795110 4.708991 31 C 5.599936 1.353007 4.065834 3.683851 3.679083 32 H 7.991429 6.920444 6.814200 4.782423 3.122707 33 H 6.776751 3.415749 5.039148 4.288998 2.135163 34 H 4.102362 4.776291 5.736519 0.976914 3.230742 35 H 2.842511 2.285095 6.224172 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039941 6.840436 37 H 4.419719 8.732395 11.359602 6.576965 7.296794 38 H 6.766781 10.808864 12.674541 7.981879 8.802080 39 H 7.118225 9.741439 9.737798 5.790583 7.452492 40 H 4.921524 7.361539 7.951047 3.614015 5.602451 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115124 43 H 7.361161 2.554501 4.507395 5.764526 5.439582 44 H 4.149046 2.310304 6.145748 3.358953 2.072496 45 H 3.492320 3.839084 6.765770 2.721349 2.042557 46 H 4.205337 4.649289 5.472432 2.619523 5.173624 47 H 3.462979 4.387733 6.570563 3.938629 5.954221 48 H 4.608690 3.469748 4.877634 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424530 0.000000 9 N 9.170166 11.255059 7.627727 0.000000 10 C 1.320773 1.357193 5.728227 9.941737 0.000000 11 C 2.201628 1.321097 5.659483 11.329783 2.085210 12 C 2.430540 3.599551 3.369458 10.036988 3.469098 13 C 3.295079 4.407251 2.966599 10.004532 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923216 3.169514 10.357368 6.774982 16 C 4.705469 6.423626 1.304161 8.888376 5.976507 17 C 6.020390 8.031607 2.305366 7.756216 7.336376 18 C 5.232958 7.358979 1.377499 6.858758 6.538023 19 C 8.236732 10.379946 6.482613 1.162374 9.093424 20 C 5.620828 7.858184 2.461103 5.390008 6.842565 21 C 6.536822 8.789882 3.730627 4.829831 7.715243 22 C 7.260535 9.511156 4.874977 3.508204 8.330753 23 C 7.182153 9.390762 5.085882 2.591265 8.158192 24 C 6.356290 8.521707 4.248217 3.509325 7.333436 25 C 5.523131 7.716516 2.867580 4.831462 6.634450 26 C 4.024336 4.365370 4.423073 11.339430 4.652798 27 C 4.398178 4.471402 5.180075 11.507104 4.775495 28 C 5.483725 5.047999 6.529368 12.820882 5.623636 29 C 6.175319 5.506984 7.203679 13.910732 6.298110 30 C 5.915781 5.416889 6.684520 13.782176 6.205058 31 C 4.908994 4.866020 5.359353 12.562634 5.432098 32 H 2.100039 2.150098 6.347625 9.643253 1.081838 33 H 3.230380 2.148552 6.153835 12.274433 3.145358 34 H 3.243615 5.022895 1.912373 8.158648 4.380867 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889745 8.921490 3.349247 7.712522 8.190131 37 H 6.907903 9.116509 4.071844 5.633649 8.111497 38 H 8.093448 10.325550 5.833745 3.490123 9.132544 39 H 6.614094 8.664861 4.888203 3.492588 7.469744 40 H 5.108790 7.194969 2.520200 5.646024 6.196347 41 H 4.187991 4.537497 4.923207 10.699308 4.577853 42 H 7.122984 6.232867 8.277094 14.912506 7.123503 43 H 6.712343 6.088900 7.445593 14.694863 6.974677 44 H 3.258280 3.957383 4.081750 10.967677 4.116033 45 H 2.516947 4.185358 2.759490 9.211188 3.746534 46 H 5.632345 6.953065 2.986136 9.629658 6.658038 47 H 6.632448 7.913466 3.468440 10.538481 7.736457 48 H 6.078359 6.931869 4.176265 11.318949 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669653 18 C 6.666150 4.379546 4.264950 3.667700 4.343325 19 C 10.368306 8.960320 8.921260 8.914421 9.256574 20 C 7.381177 5.359471 5.277396 4.930074 5.474201 21 C 8.374794 6.405178 6.524088 6.142543 6.763531 22 C 9.253508 7.483954 7.589944 7.340132 7.878868 23 C 9.250478 7.671622 7.622057 7.537870 7.927694 24 C 8.360682 6.825207 6.589771 6.593715 6.867654 25 C 7.383538 5.626593 5.334354 5.232070 5.558024 26 C 3.298782 2.514298 1.523581 2.534667 2.995186 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081116 4.350621 5.121826 5.094376 30 C 4.356187 4.392499 3.848308 4.420307 4.635637 31 C 3.665466 3.108362 2.562037 3.123537 3.614606 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581288 4.861187 5.902140 34 H 4.384359 2.658528 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621321 6.561099 6.817594 6.309312 7.040849 38 H 10.093644 8.347060 8.552872 8.271606 8.857406 39 H 8.606989 7.280598 6.930201 7.069578 7.210345 40 H 6.829434 5.136035 4.615325 4.607081 4.786762 41 H 4.007841 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004197 5.073351 4.697584 5.095394 5.348918 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168027 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540807 4.942048 3.762361 2.451474 2.423657 25 C 4.157666 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547114 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546844 12.902632 9.541016 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761401 7.935456 7.048819 8.888708 7.142674 33 H 5.722139 7.618946 7.213450 11.283110 8.076518 34 H 2.428647 4.176597 3.161358 7.096284 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728279 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591614 2.151519 41 H 4.885887 7.127896 6.267910 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774739 8.661643 13.617502 9.866466 44 H 3.378934 5.135189 5.003135 9.874837 6.123336 45 H 2.552588 3.919484 3.531076 8.120775 4.475379 46 H 2.763942 4.792924 4.183515 8.565968 5.078980 47 H 2.689585 4.480679 4.392893 9.428877 5.578477 48 H 3.434301 5.703897 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031552 9.072267 9.025009 7.915838 6.705360 27 C 8.696271 9.603528 9.356625 8.133950 7.049414 28 C 10.079056 10.986579 10.715478 9.471079 8.410988 29 C 10.840774 11.847947 11.703191 10.513529 9.372113 30 C 10.323615 11.430704 11.448781 10.353774 9.123399 31 C 8.969947 10.100835 10.180202 9.137474 7.875347 32 H 7.923957 8.372031 8.095480 7.325258 6.817670 33 H 9.097264 10.060748 10.115150 9.208490 8.151371 34 H 5.105019 5.998743 5.843246 4.725104 3.531868 35 H 6.800756 8.070038 8.397787 7.540985 6.166331 36 H 2.928446 4.248961 5.272057 5.286498 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247967 9.040575 8.662395 7.387669 6.404445 42 H 11.918151 12.914317 12.740724 11.530527 10.411047 43 H 11.054323 12.213617 12.314746 11.265675 10.002679 44 H 7.090131 8.247340 8.556993 7.778499 6.542498 45 H 5.418978 6.518316 6.813464 6.092267 4.902049 46 H 6.434172 7.420877 7.299973 6.144542 4.914865 47 H 6.773756 7.929637 8.085247 7.122453 5.811279 48 H 7.826411 8.928563 8.928060 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608464 6.429618 7.194192 7.206738 33 H 3.141602 3.657004 4.065588 4.061806 3.593029 34 H 3.193583 3.609196 4.993822 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052509 4.099468 36 H 7.294927 8.307420 9.594866 10.024135 9.209192 37 H 8.336200 9.142066 10.511751 11.159751 10.518162 38 H 10.051625 10.628404 12.013621 12.845568 12.382223 39 H 8.137904 8.171051 9.453995 10.589004 10.571229 40 H 5.884080 6.111615 7.450825 8.461106 8.304419 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222379 47 H 4.004460 4.723490 5.636191 5.957636 5.403757 48 H 2.662980 3.187355 3.924481 4.233587 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471022 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012216 4.960232 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739704 8.543068 5.218979 5.204583 37 H 9.141228 8.386657 9.278438 5.634994 6.814608 38 H 11.036369 9.131540 10.904439 7.023335 8.939190 39 H 9.432243 7.372482 9.479972 5.012397 8.078928 40 H 7.115654 6.447277 7.558697 2.743540 5.623999 41 H 3.368800 5.267271 4.217346 3.169806 4.519809 42 H 3.389592 7.975380 4.828813 6.929638 6.059534 43 H 2.135645 7.996772 4.100767 6.553034 4.571491 44 H 2.804013 5.153284 2.682083 3.640362 2.559998 45 H 4.103362 4.595578 3.788893 2.553409 3.023853 46 H 4.246714 7.401174 6.238253 2.643507 3.062083 47 H 4.425519 8.584371 6.822381 3.876358 2.513193 48 H 3.063953 7.871547 5.722870 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305997 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204917 8.804658 10.087206 7.322799 5.421522 42 H 11.087156 12.242916 13.917216 11.564565 9.479915 43 H 9.721110 11.165590 13.133860 11.535429 9.225522 44 H 6.026050 7.104785 9.056847 8.291874 6.097320 45 H 4.824821 5.524751 7.339100 6.661967 4.587009 46 H 5.804358 6.869491 8.445819 6.372178 4.036737 47 H 5.371371 6.958491 8.858198 7.542240 5.155831 48 H 6.700590 8.106205 9.917880 8.081842 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057783 4.762343 4.402296 47 H 4.891832 6.871891 5.983861 4.906835 4.821751 48 H 3.550200 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830450868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000045 0.000002 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2282 255. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000054 0.000000237 -0.000000101 2 9 0.000000386 0.000000764 0.000000450 3 9 0.000000030 0.000000732 0.000000068 4 8 -0.000000071 0.000000020 0.000000058 5 7 0.000000739 0.000000187 0.000000440 6 7 0.000000115 -0.000000264 0.000000335 7 7 0.000000510 -0.000000007 0.000000475 8 7 -0.000000175 -0.000000056 -0.000000218 9 7 -0.000000465 -0.000001681 -0.000000912 10 6 0.000000496 -0.000000673 0.000000840 11 6 0.000000037 -0.000000166 0.000000616 12 6 0.000000308 0.000000257 0.000000387 13 6 0.000000106 0.000000268 0.000000088 14 6 -0.000000101 0.000000354 0.000000040 15 6 -0.000000233 0.000000654 -0.000000220 16 6 -0.000000162 0.000000267 -0.000000122 17 6 -0.000000112 -0.000000125 -0.000000148 18 6 0.000000003 -0.000000344 -0.000000128 19 6 -0.000000257 -0.000001496 -0.000000655 20 6 -0.000000185 -0.000000592 -0.000000453 21 6 -0.000000182 -0.000000767 -0.000000473 22 6 -0.000000361 -0.000001077 -0.000000488 23 6 -0.000000342 -0.000001137 -0.000000763 24 6 -0.000000339 -0.000000874 -0.000000705 25 6 -0.000000388 -0.000000604 -0.000000447 26 6 0.000000086 0.000000570 0.000000137 27 6 -0.000000047 0.000000535 0.000000231 28 6 0.000000119 0.000000689 0.000000252 29 6 0.000000137 0.000001052 0.000000276 30 6 0.000000115 0.000001046 0.000000548 31 6 0.000000109 0.000000750 0.000000534 32 1 0.000000556 -0.000000586 0.000000572 33 1 0.000000614 0.000000288 0.000000791 34 1 -0.000000047 -0.000000012 -0.000000186 35 1 0.000000050 0.000000586 0.000000133 36 1 -0.000000171 -0.000000260 -0.000000144 37 1 -0.000000151 -0.000000786 -0.000000273 38 1 -0.000000236 -0.000001292 -0.000000503 39 1 -0.000000394 -0.000000960 -0.000000717 40 1 -0.000000271 -0.000000448 -0.000000498 41 1 -0.000000076 0.000000371 -0.000000040 42 1 0.000000166 0.000001192 0.000000386 43 1 0.000000279 0.000001216 0.000000579 44 1 0.000000365 0.000000282 0.000000525 45 1 0.000000232 -0.000000064 0.000000265 46 1 -0.000000324 0.000000457 -0.000000361 47 1 -0.000000305 0.000000702 -0.000000314 48 1 -0.000000220 0.000000794 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001681 RMS 0.000000514 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 0.000000070 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= 3.41D-11 DEPred=-1.70D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00193 0.00315 0.00325 0.00405 0.00731 Eigenvalues --- 0.00943 0.00974 0.01146 0.01389 0.01635 Eigenvalues --- 0.01804 0.01899 0.02046 0.02076 0.02079 Eigenvalues --- 0.02139 0.02147 0.02172 0.02185 0.02192 Eigenvalues --- 0.02196 0.02211 0.02218 0.02225 0.02237 Eigenvalues --- 0.02244 0.02263 0.02269 0.02295 0.02408 Eigenvalues --- 0.02456 0.02499 0.03155 0.04568 0.04709 Eigenvalues --- 0.04792 0.05035 0.05413 0.05544 0.05598 Eigenvalues --- 0.05660 0.05886 0.06441 0.06687 0.07093 Eigenvalues --- 0.07395 0.08519 0.08601 0.09747 0.12689 Eigenvalues --- 0.15048 0.15447 0.15719 0.15880 0.15953 Eigenvalues --- 0.15987 0.15999 0.16001 0.16006 0.16008 Eigenvalues --- 0.16017 0.16044 0.16147 0.16811 0.18143 Eigenvalues --- 0.18957 0.19388 0.20659 0.21853 0.22157 Eigenvalues --- 0.22218 0.22910 0.23160 0.23398 0.23915 Eigenvalues --- 0.24321 0.24533 0.24765 0.24945 0.25003 Eigenvalues --- 0.25089 0.25120 0.25764 0.25918 0.26777 Eigenvalues --- 0.27522 0.28489 0.29512 0.29831 0.30738 Eigenvalues --- 0.32311 0.33370 0.34453 0.34495 0.34560 Eigenvalues --- 0.34683 0.34712 0.34811 0.34923 0.35335 Eigenvalues --- 0.35419 0.35460 0.35470 0.35491 0.35494 Eigenvalues --- 0.35659 0.35870 0.35968 0.36522 0.36841 Eigenvalues --- 0.39909 0.40507 0.41110 0.41876 0.42417 Eigenvalues --- 0.42999 0.44200 0.45505 0.45882 0.46709 Eigenvalues --- 0.46889 0.46958 0.47463 0.47696 0.47783 Eigenvalues --- 0.48084 0.48261 0.49099 0.51500 0.52288 Eigenvalues --- 0.52769 0.54129 0.54443 0.56588 0.59599 Eigenvalues --- 0.63279 0.68241 1.26523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.99815670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93042764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 -0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91751 -0.00000 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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=-2.869519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975546 6.693359 2 9 0 -1.999296 10.813154 2.800567 3 9 0 2.382585 9.366890 -0.039977 4 8 0 1.081472 8.427457 4.474816 5 7 0 1.112736 11.201114 5.092202 6 7 0 2.117568 10.929035 5.949322 7 7 0 2.699251 12.613258 4.557531 8 7 0 -0.488848 7.381098 6.490156 9 7 0 3.764180 4.213621 11.972954 10 6 0 3.042223 11.800597 5.588999 11 6 0 1.476810 12.202154 4.271298 12 6 0 -0.110674 10.433597 5.114457 13 6 0 -0.055620 9.193685 4.182003 14 6 0 -1.352211 8.341270 4.377545 15 6 0 -1.363541 7.116950 3.455202 16 6 0 -1.474792 7.893225 5.807166 17 6 0 -2.183719 7.277528 8.049450 18 6 0 -0.864188 7.032606 7.768896 19 6 0 2.979995 4.694068 11.262081 20 6 0 0.123379 6.438858 8.679765 21 6 0 -0.115005 6.362582 10.059538 22 6 0 0.815595 5.789095 10.909364 23 6 0 2.015263 5.284077 10.388634 24 6 0 2.268904 5.361946 9.013078 25 6 0 1.328614 5.934779 8.171814 26 6 0 0.066462 9.647614 2.732746 27 6 0 1.182917 9.292700 1.975274 28 6 0 1.296057 9.724338 0.662979 29 6 0 0.330566 10.509339 0.053103 30 6 0 -0.787965 10.870522 0.796540 31 6 0 -0.899103 10.438700 2.107755 32 1 0 3.996884 11.854834 6.095018 33 1 0 0.828106 12.596872 3.501678 34 1 0 0.904310 7.985738 5.327962 35 1 0 -2.211720 8.974578 4.140781 36 1 0 -2.733753 7.069975 8.956136 37 1 0 -1.028817 6.769945 10.479508 38 1 0 0.624053 5.736957 11.975674 39 1 0 3.197547 4.971291 8.610953 40 1 0 1.519714 5.989035 7.105935 41 1 0 1.957296 8.680195 2.419935 42 1 0 0.453397 10.828062 -0.975826 43 1 0 -1.576004 11.482660 0.371974 44 1 0 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6.331306 9.521312 4.976124 5.916625 18 C 2.540814 6.345495 8.773193 4.072120 5.333796 19 C 8.183773 11.568655 12.244537 7.975559 9.159460 20 C 3.979954 7.629233 9.471605 4.749112 6.043883 21 C 4.695787 8.720712 10.828852 6.073251 7.042242 22 C 6.069737 9.945721 11.625151 6.959529 7.950951 23 C 6.759703 10.211080 11.205366 6.762104 7.992376 24 C 6.292600 9.302070 9.900015 5.603853 7.127824 25 C 4.977785 7.982720 8.962352 4.465681 6.104498 26 C 5.259928 2.372854 3.623704 2.356658 3.012488 27 C 6.418205 3.622067 2.346475 2.647008 3.655436 28 C 7.587692 4.076046 1.342557 4.032127 4.672525 29 C 7.833788 3.615124 2.350454 4.944658 5.146150 30 C 6.920196 2.342378 3.607362 4.795110 4.708998 31 C 5.599937 1.353007 4.065834 3.683851 3.679089 32 H 7.991422 6.920454 6.814249 4.782426 3.122707 33 H 6.776773 3.415759 5.039098 4.288965 2.135163 34 H 4.102361 4.776289 5.736519 0.976913 3.230737 35 H 2.842510 2.285095 6.224169 3.355001 4.112745 36 H 2.448122 7.241675 10.601075 6.039944 6.840452 37 H 4.419717 8.732440 11.359637 6.577004 7.296888 38 H 6.766780 10.808901 12.674570 7.981910 8.802160 39 H 7.118228 9.741413 9.737764 5.790551 7.452432 40 H 4.921529 7.361505 7.951007 3.613965 5.602368 41 H 6.555858 4.510988 2.589129 2.247995 3.769525 42 H 8.867516 4.503007 2.594726 5.988897 6.115134 43 H 7.361161 2.554502 4.507395 5.764526 5.439590 44 H 4.149063 2.310299 6.145747 3.358953 2.072498 45 H 3.492327 3.839076 6.765773 2.721349 2.042556 46 H 4.205332 4.649287 5.472423 2.619526 5.173622 47 H 3.462969 4.387731 6.570554 3.938630 5.954219 48 H 4.608684 3.469746 4.877625 3.355600 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424523 0.000000 9 N 9.170183 11.255063 7.627727 0.000000 10 C 1.320773 1.357194 5.728221 9.941745 0.000000 11 C 2.201628 1.321097 5.659480 11.329793 2.085211 12 C 2.430539 3.599551 3.369467 10.037009 3.469098 13 C 3.295087 4.407245 2.966602 10.004540 4.286287 14 C 4.605037 5.890383 2.475974 10.045156 5.722378 15 C 5.733301 6.923208 3.169512 10.357361 6.774984 16 C 4.705464 6.423622 1.304161 8.888377 5.976501 17 C 6.020390 8.031618 2.305366 7.756217 7.336377 18 C 5.232960 7.358983 1.377499 6.858759 6.538022 19 C 8.236747 10.379950 6.482613 1.162374 9.093430 20 C 5.620836 7.858189 2.461103 5.390009 6.842567 21 C 6.536876 8.789941 3.730633 4.829831 7.715297 22 C 7.260588 9.511211 4.874982 3.508204 8.330805 23 C 7.182166 9.390766 5.085883 2.591265 8.158197 24 C 6.356255 8.521656 4.248212 3.509325 7.333387 25 C 5.523088 7.716460 2.867573 4.831463 6.634395 26 C 4.024355 4.365371 4.423074 11.339437 4.652813 27 C 4.398207 4.471401 5.180075 11.507109 4.775519 28 C 5.483757 5.048004 6.529367 12.820887 5.623666 29 C 6.175347 5.506997 7.203678 13.910737 6.298141 30 C 5.915801 5.416905 6.684520 13.782183 6.205082 31 C 4.909009 4.866031 5.359354 12.562641 5.432115 32 H 2.100039 2.150099 6.347617 9.643257 1.081838 33 H 3.230380 2.148553 6.153833 12.274442 3.145359 34 H 3.243620 5.022878 1.912374 8.158654 4.380862 35 H 5.082662 6.126279 3.320697 10.941710 6.139025 36 H 6.889745 8.921504 3.349247 7.712527 8.190134 37 H 6.907992 9.116611 4.071856 5.633648 8.111590 38 H 8.093527 10.325638 5.833752 3.490123 9.132628 39 H 6.614026 8.664766 4.888195 3.492590 7.469655 40 H 5.108697 7.194859 2.520187 5.646024 6.196239 41 H 4.188023 4.537488 4.923207 10.699312 4.577875 42 H 7.123014 6.232883 8.277093 14.912512 7.123537 43 H 6.712360 6.088920 7.445594 14.694870 6.974702 44 H 3.258275 3.957387 4.081764 10.967702 4.116032 45 H 2.516937 4.185357 2.759500 9.211214 3.746528 46 H 5.632354 6.953053 2.986133 9.629649 6.658039 47 H 6.632451 7.913460 3.468436 10.538469 7.736457 48 H 6.078369 6.931863 4.176264 11.318943 6.977379 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377454 1.552380 0.000000 14 C 4.787595 2.542102 1.563968 0.000000 15 C 5.881574 3.914454 2.559634 1.532907 0.000000 16 C 5.444052 2.965493 2.519206 1.503191 2.479256 17 C 7.205958 4.782516 4.812235 3.912267 4.669645 18 C 6.666159 4.379562 4.264956 3.667700 4.343319 19 C 10.368315 8.960341 8.921268 8.914422 9.256567 20 C 7.381188 5.359491 5.277403 4.930074 5.474194 21 C 8.374855 6.405233 6.524117 6.142551 6.763518 22 C 9.253564 7.484004 7.589970 7.340138 7.878855 23 C 9.250488 7.671643 7.622065 7.537871 7.927687 24 C 8.360642 6.825194 6.589759 6.593710 6.867655 25 C 7.383493 5.626574 5.334338 5.232064 5.558026 26 C 3.298772 2.514298 1.523581 2.534666 2.995182 27 C 3.717933 3.581829 2.532475 3.619807 3.661766 28 C 4.380892 4.722033 3.806855 4.766990 4.654937 29 C 4.687501 5.081116 4.350621 5.121822 5.094368 30 C 4.356190 4.392498 3.848307 4.420304 4.635631 31 C 3.665467 3.108361 2.562036 3.123535 3.614601 32 H 3.130074 4.455721 5.211922 6.626286 7.625637 33 H 1.081173 2.856943 3.581270 4.861180 5.902121 34 H 4.384342 2.658531 1.921933 2.474183 3.066786 35 H 4.903012 2.737001 2.167596 1.093569 2.154114 36 H 8.125011 5.740470 5.871533 4.948570 5.669212 37 H 8.621422 6.561181 6.817639 6.309326 7.040833 38 H 10.093729 8.347128 8.552908 8.271616 8.857390 39 H 8.606911 7.280562 6.930174 7.069568 7.210350 40 H 6.829338 5.135979 4.615283 4.607067 4.786774 41 H 4.007818 3.822482 2.724038 3.860044 3.813591 42 H 5.519766 6.129056 5.434472 6.172758 6.058682 43 H 5.004205 5.073349 4.697584 5.095392 5.348912 44 H 2.722170 1.091281 2.188262 2.812215 4.222803 45 H 3.300490 1.091433 2.176445 2.731488 4.174654 46 H 6.063048 4.218966 2.781842 2.168027 1.092461 47 H 6.834317 4.707806 3.511237 2.170524 1.092955 48 H 5.862238 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607512 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227636 0.000000 21 C 4.719593 3.026080 2.501450 3.716056 1.402290 22 C 5.975422 4.403456 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798746 24 C 5.540804 4.942053 3.762361 2.451475 2.423657 25 C 4.157662 3.762237 2.485145 3.717012 1.401678 26 C 3.860750 6.240829 5.750407 10.284739 6.757691 27 C 4.868813 7.231236 6.547116 10.517685 7.363236 28 C 6.123171 8.523829 7.899755 11.852435 8.742906 29 C 6.573630 8.983752 8.546846 12.902637 9.541019 30 C 5.868764 8.213552 7.959218 12.722958 9.089303 31 C 4.527306 6.851787 6.606906 11.482591 7.761155 32 H 6.761393 7.935451 7.048814 8.888710 7.142672 33 H 5.722141 7.618972 7.213464 11.283120 8.076532 34 H 2.428646 4.176599 3.161361 7.096290 3.773232 35 H 2.118779 4.261274 4.330163 9.797428 5.699557 36 H 3.489805 1.080600 2.214996 6.603729 2.939029 37 H 4.826121 2.737996 2.728280 4.581731 2.162464 38 H 6.863319 5.066772 4.646564 2.673443 3.406810 39 H 6.183015 5.881499 4.632037 2.674446 3.407197 40 H 3.778863 4.033094 2.685432 4.591613 2.151519 41 H 4.885886 7.127897 6.267911 9.752880 6.897269 42 H 7.638073 10.050685 9.623496 13.920343 10.611525 43 H 6.514261 8.774741 8.661646 13.617509 9.866471 44 H 3.378945 5.135214 5.003157 9.874862 6.123359 45 H 2.552590 3.919503 3.531095 8.120801 4.475403 46 H 2.763941 4.792916 4.183508 8.565959 5.078972 47 H 2.689583 4.480666 4.392883 9.428865 5.578466 48 H 3.434300 5.703890 5.399614 10.234303 6.521809 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410295 1.401930 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031578 9.072290 9.025015 7.915824 6.705343 27 C 8.696294 9.603549 9.356629 8.133934 7.049395 28 C 10.079078 10.986600 10.715481 9.471063 8.410970 29 C 10.840797 11.847969 11.703195 10.513513 9.372095 30 C 10.323639 11.430727 11.448787 10.353760 9.123383 31 C 8.969972 10.100858 10.180208 9.137461 7.875331 32 H 7.924007 8.372080 8.095481 7.325202 6.817610 33 H 9.097327 10.060805 10.115161 9.208452 8.151329 34 H 5.105042 5.998763 5.843252 4.725091 3.531849 35 H 6.800767 8.070047 8.397789 7.540980 6.166325 36 H 2.928437 4.248955 5.272062 5.286510 4.290298 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247988 9.040594 8.662399 7.387653 6.404425 42 H 11.918173 12.914338 12.740728 11.530511 10.411029 43 H 11.054348 12.213641 12.314752 11.265662 10.002664 44 H 7.090190 8.247394 8.557017 7.778491 6.542485 45 H 5.419040 6.518373 6.813490 6.092259 4.902033 46 H 6.434155 7.420860 7.299964 6.144543 4.914868 47 H 6.773729 7.929611 8.085236 7.122457 5.811287 48 H 7.826402 8.928553 8.928054 7.816281 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395975 2.380268 2.723310 2.395553 1.384957 32 H 5.623603 5.608497 6.429661 7.194233 7.206769 33 H 3.141573 3.656960 4.065544 4.061775 3.593013 34 H 3.193582 3.609195 4.993822 5.875533 5.632012 35 H 2.761458 4.039081 4.996172 5.052506 4.099466 36 H 7.294930 8.307422 9.594866 10.024135 9.209194 37 H 8.336242 9.142104 10.511789 11.159790 10.518204 38 H 10.051660 10.628436 12.013653 12.845601 12.382258 39 H 8.137875 8.171019 9.453962 10.588973 10.571200 40 H 5.884040 6.111573 7.450784 8.461068 8.304382 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380106 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982231 4.047945 45 H 3.459785 4.486749 5.711448 6.134564 5.430342 46 H 3.321327 3.651795 4.733611 5.439408 5.222374 47 H 4.004456 4.723484 5.636183 5.957628 5.403750 48 H 2.662976 3.187348 3.924472 4.233578 3.846562 31 32 33 34 35 31 C 0.000000 32 H 6.471043 0.000000 33 H 3.095800 4.161393 0.000000 34 H 4.431598 5.012214 4.960209 0.000000 35 H 2.828393 7.117702 4.771793 3.478052 0.000000 36 H 7.849495 8.739700 8.543099 5.218982 5.204583 37 H 9.141271 8.386747 9.278543 5.635030 6.814626 38 H 11.036404 9.131622 10.904526 7.023364 8.939203 39 H 9.432215 7.372383 9.479896 5.012370 8.078918 40 H 7.115617 6.447164 7.558605 2.743489 5.623985 41 H 3.368800 5.267304 4.217298 3.169806 4.519808 42 H 3.389592 7.975425 4.828783 6.929637 6.059531 43 H 2.135646 7.996801 4.100764 6.553033 4.571489 44 H 2.804009 5.153282 2.682099 3.640366 2.560003 45 H 4.103358 4.595570 3.788901 2.553414 3.023848 46 H 4.246710 7.401180 6.238226 2.643507 3.062083 47 H 4.425515 8.584373 6.822368 3.876356 2.513192 48 H 3.063949 7.871559 5.722846 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305968 0.000000 38 H 4.708440 2.457144 0.000000 39 H 6.301106 4.958710 4.304702 0.000000 40 H 4.762736 4.299515 4.957833 2.473056 0.000000 41 H 8.204918 8.804695 10.087237 7.322766 5.421478 42 H 11.087156 12.242955 13.917249 11.564534 9.479877 43 H 9.721112 11.165632 13.133896 11.535401 9.225487 44 H 6.026075 7.104874 9.056920 8.291844 6.097273 45 H 4.824840 5.524842 7.339175 6.661936 4.586955 46 H 5.804349 6.869470 8.445798 6.372185 4.036755 47 H 5.371356 6.958453 8.858163 7.542255 5.155859 48 H 6.700582 8.106194 9.917867 8.081843 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982102 4.526418 0.000000 45 H 4.562785 7.193511 6.081250 1.772697 0.000000 46 H 3.490729 6.394837 6.057778 4.762347 4.402298 47 H 4.891826 6.871882 5.983855 4.906839 4.821749 48 H 3.550195 5.130725 4.544276 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9826956274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000056 -0.000005 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1669. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1669. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000226 0.000000140 0.000000163 2 9 0.000000130 0.000000851 0.000000472 3 9 -0.000000037 0.000000767 0.000000111 4 8 0.000000109 0.000000160 -0.000000510 5 7 -0.000000022 -0.000000205 0.000000464 6 7 0.000000570 -0.000000282 0.000000740 7 7 0.000000502 -0.000000258 0.000000799 8 7 -0.000000238 -0.000000002 -0.000000259 9 7 -0.000000488 -0.000001616 -0.000000955 10 6 0.000000374 -0.000000351 0.000000165 11 6 0.000000803 0.000000283 0.000000832 12 6 0.000000435 -0.000000160 0.000000213 13 6 0.000000066 0.000000580 0.000000189 14 6 0.000000025 0.000000324 -0.000000052 15 6 -0.000000284 0.000000562 -0.000000163 16 6 0.000000106 0.000000044 -0.000000027 17 6 -0.000000043 0.000000013 -0.000000380 18 6 -0.000000288 -0.000000400 -0.000000055 19 6 -0.000000253 -0.000001587 -0.000000642 20 6 -0.000000238 -0.000000500 -0.000000363 21 6 -0.000000196 -0.000000824 -0.000000530 22 6 -0.000000108 -0.000001075 -0.000000580 23 6 -0.000000510 -0.000001047 -0.000000559 24 6 -0.000000444 -0.000000919 -0.000000744 25 6 -0.000000224 -0.000000648 -0.000000474 26 6 0.000000166 0.000000471 0.000000286 27 6 0.000000157 0.000000487 -0.000000003 28 6 -0.000000151 0.000000858 0.000000204 29 6 0.000000242 0.000000967 0.000000423 30 6 0.000000301 0.000000984 0.000000422 31 6 0.000000093 0.000000940 0.000000166 32 1 0.000000405 -0.000000629 0.000000497 33 1 0.000000441 0.000000345 0.000000741 34 1 -0.000000206 -0.000000216 0.000000347 35 1 0.000000027 0.000000671 0.000000163 36 1 -0.000000024 -0.000000228 -0.000000229 37 1 -0.000000092 -0.000000717 -0.000000290 38 1 -0.000000188 -0.000001240 -0.000000534 39 1 -0.000000403 -0.000001012 -0.000000694 40 1 -0.000000333 -0.000000514 -0.000000505 41 1 -0.000000045 0.000000339 0.000000034 42 1 0.000000160 0.000001166 0.000000485 43 1 0.000000278 0.000001205 0.000000616 44 1 0.000000319 0.000000306 0.000000458 45 1 0.000000200 0.000000011 0.000000420 46 1 -0.000000302 0.000000475 -0.000000360 47 1 -0.000000345 0.000000662 -0.000000332 48 1 -0.000000221 0.000000822 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001616 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000086 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= -5.46D-12 DEPred=-2.87D-11 R= 1.90D-01 Trust test= 1.90D-01 RLast= 1.26D-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 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00195 0.00296 0.00326 0.00403 0.00748 Eigenvalues --- 0.00952 0.00970 0.01163 0.01374 0.01636 Eigenvalues --- 0.01804 0.01905 0.02048 0.02076 0.02079 Eigenvalues --- 0.02139 0.02148 0.02172 0.02185 0.02192 Eigenvalues --- 0.02197 0.02211 0.02218 0.02227 0.02237 Eigenvalues --- 0.02244 0.02263 0.02269 0.02295 0.02415 Eigenvalues --- 0.02453 0.02499 0.03169 0.04567 0.04714 Eigenvalues --- 0.04879 0.05031 0.05403 0.05543 0.05602 Eigenvalues --- 0.05655 0.05915 0.06443 0.06692 0.07092 Eigenvalues --- 0.07402 0.08521 0.08606 0.09755 0.12673 Eigenvalues --- 0.14960 0.15451 0.15762 0.15890 0.15953 Eigenvalues --- 0.15986 0.15999 0.16001 0.16006 0.16008 Eigenvalues --- 0.16017 0.16044 0.16144 0.16805 0.18248 Eigenvalues --- 0.18975 0.19365 0.20602 0.21917 0.22182 Eigenvalues --- 0.22262 0.22904 0.23140 0.23393 0.23908 Eigenvalues --- 0.24318 0.24551 0.24767 0.24946 0.25001 Eigenvalues --- 0.25093 0.25122 0.25764 0.25986 0.26758 Eigenvalues --- 0.27502 0.28466 0.29508 0.29804 0.30730 Eigenvalues --- 0.32293 0.33368 0.34455 0.34497 0.34559 Eigenvalues --- 0.34691 0.34708 0.34812 0.34926 0.35335 Eigenvalues --- 0.35419 0.35461 0.35471 0.35491 0.35497 Eigenvalues --- 0.35660 0.35871 0.35972 0.36538 0.36852 Eigenvalues --- 0.39946 0.40532 0.41141 0.41885 0.42427 Eigenvalues --- 0.42957 0.44323 0.45502 0.45778 0.46700 Eigenvalues --- 0.46873 0.46960 0.47442 0.47698 0.47809 Eigenvalues --- 0.48087 0.48265 0.49122 0.51545 0.52363 Eigenvalues --- 0.52678 0.54161 0.54478 0.56571 0.59541 Eigenvalues --- 0.63260 0.68294 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.05725810D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95061385D-03 Quartic linear search produced a step of -0.42380. Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 0.00000 2.54132 R9 2.72953 -0.00000 -0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 -0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 -0.00000 0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 -0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 -0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 -0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 -0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 0.00000 2.05048 R37 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 -0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 -0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 -0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 -0.00000 0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 -0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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-0.00000 0.00000 0.00000 0.00471 D101 -3.12631 0.00000 0.00000 0.00000 0.00000 -3.12630 D102 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D105 -0.01235 -0.00000 -0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 -0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 -0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 -0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 -0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.935819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975546 6.693357 2 9 0 -1.999297 10.813150 2.800566 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112731 11.201110 5.092207 6 7 0 2.117569 10.929025 5.949318 7 7 0 2.699239 12.613262 4.557538 8 7 0 -0.488850 7.381090 6.490151 9 7 0 3.764182 4.213629 11.972954 10 6 0 3.042221 11.800592 5.588996 11 6 0 1.476797 12.202159 4.271310 12 6 0 -0.110676 10.433589 5.114460 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341264 4.377541 15 6 0 -1.363540 7.116945 3.455196 16 6 0 -1.474794 7.893218 5.807161 17 6 0 -2.183718 7.277532 8.049449 18 6 0 -0.864189 7.032604 7.768893 19 6 0 2.979997 4.694074 11.262081 20 6 0 0.123379 6.438858 8.679763 21 6 0 -0.114995 6.362605 10.059539 22 6 0 0.815606 5.789120 10.909366 23 6 0 2.015264 5.284081 10.388634 24 6 0 2.268894 5.361925 9.013074 25 6 0 1.328603 5.934758 8.171809 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724346 0.662983 29 6 0 0.330573 10.509348 0.053107 30 6 0 -0.787961 10.870526 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996885 11.854827 6.095009 33 1 0 0.828087 12.596883 3.501699 34 1 0 0.904309 7.985732 5.327961 35 1 0 -2.211720 8.974572 4.140777 36 1 0 -2.733750 7.069982 8.956138 37 1 0 -1.028797 6.769987 10.479511 38 1 0 0.624073 5.737002 11.975679 39 1 0 3.197528 4.971254 8.610948 40 1 0 1.519695 5.988995 7.105928 41 1 0 1.957300 8.680200 2.419938 42 1 0 0.453406 10.828074 -0.975821 43 1 0 -1.576000 11.482664 0.371976 44 1 0 -0.940587 11.085167 4.835912 45 1 0 -0.253855 10.109019 6.146633 46 1 0 -0.481167 6.499092 3.637256 47 1 0 -2.256678 6.513199 3.635050 48 1 0 -1.363557 7.424952 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636072 4.240967 4.791532 0.000000 5 N 5.439566 3.884180 5.596080 2.841714 0.000000 6 N 5.924564 5.184270 6.195324 3.083105 1.348469 7 N 7.625226 5.329503 5.637038 4.488322 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343263 12.684797 13.144405 9.009735 10.158728 10 C 7.206041 5.845279 6.167919 4.057588 2.080651 11 C 6.591854 4.021898 5.238920 3.800805 1.344810 12 C 4.083770 3.010825 5.824292 2.419701 1.444407 13 C 4.031163 2.882521 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712792 3.807186 5.595716 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916615 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183773 11.568652 12.244534 7.975556 9.159452 20 C 3.979954 7.629230 9.471604 4.749109 6.043875 21 C 4.695788 8.720702 10.828844 6.073242 7.042218 22 C 6.069737 9.945712 11.625144 6.959520 7.950928 23 C 6.759702 10.211077 11.205364 6.762100 7.992368 24 C 6.292599 9.302073 9.900020 5.603857 7.127832 25 C 4.977784 7.982725 8.962358 4.465687 6.104508 26 C 5.259927 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920196 2.342378 3.607361 4.795110 4.708996 31 C 5.599935 1.353007 4.065834 3.683851 3.679088 32 H 7.991420 6.920452 6.814226 4.782424 3.122707 33 H 6.776760 3.415757 5.039116 4.288977 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842510 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241671 10.601076 6.039941 6.840439 37 H 4.419718 8.732424 11.359625 6.576990 7.296851 38 H 6.766780 10.808888 12.674558 7.981898 8.802128 39 H 7.118227 9.741422 9.737775 5.790561 7.452451 40 H 4.921527 7.361516 7.951021 3.613982 5.602396 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361161 2.554501 4.507395 5.764526 5.439589 44 H 4.149052 2.310303 6.145746 3.358953 2.072497 45 H 3.492319 3.839080 6.765772 2.721350 2.042556 46 H 4.205337 4.649287 5.472428 2.619524 5.173622 47 H 3.462978 4.387732 6.570560 3.938629 5.954220 48 H 4.608689 3.469746 4.877631 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424525 0.000000 9 N 9.170173 11.255058 7.627727 0.000000 10 C 1.320773 1.357194 5.728223 9.941738 0.000000 11 C 2.201628 1.321097 5.659481 11.329786 2.085211 12 C 2.430539 3.599551 3.369464 10.036999 3.469098 13 C 3.295084 4.407246 2.966601 10.004536 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169512 10.357363 6.774982 16 C 4.705465 6.423622 1.304161 8.888377 5.976503 17 C 6.020384 8.031608 2.305366 7.756217 7.336371 18 C 5.232957 7.358979 1.377499 6.858758 6.538019 19 C 8.236738 10.379945 6.482613 1.162374 9.093424 20 C 5.620830 7.858184 2.461103 5.390009 6.842563 21 C 6.536853 8.789917 3.730631 4.829831 7.715274 22 C 7.260565 9.511188 4.874980 3.508204 8.330782 23 C 7.182158 9.390761 5.085883 2.591265 8.158191 24 C 6.356265 8.521671 4.248213 3.509325 7.333401 25 C 5.523101 7.716477 2.867575 4.831462 6.634412 26 C 4.024348 4.365369 4.423074 11.339433 4.652807 27 C 4.398195 4.471398 5.180076 11.507106 4.775507 28 C 5.483745 5.047999 6.529368 12.820883 5.623652 29 C 6.175337 5.506990 7.203679 13.910733 6.298128 30 C 5.915794 5.416898 6.684520 13.782179 6.205073 31 C 4.909004 4.866027 5.359354 12.562638 5.432109 32 H 2.100039 2.150098 6.347620 9.643251 1.081838 33 H 3.230380 2.148552 6.153833 12.274436 3.145358 34 H 3.243618 5.022884 1.912373 8.158650 4.380863 35 H 5.082662 6.126278 3.320697 10.941709 6.139024 36 H 6.889737 8.921491 3.349247 7.712526 8.190125 37 H 6.907957 9.116572 4.071852 5.633648 8.111554 38 H 8.093495 10.325603 5.833750 3.490123 9.132594 39 H 6.614048 8.664797 4.888198 3.492589 7.469684 40 H 5.108728 7.194896 2.520191 5.646024 6.196275 41 H 4.188010 4.537487 4.923208 10.699308 4.577863 42 H 7.123003 6.232874 8.277094 14.912508 7.123522 43 H 6.712355 6.088912 7.445594 14.694866 6.974693 44 H 3.258277 3.957386 4.081759 10.967691 4.116032 45 H 2.516942 4.185358 2.759496 9.211203 3.746531 46 H 5.632350 6.953055 2.986134 9.629652 6.658037 47 H 6.632450 7.913461 3.468437 10.538473 7.736456 48 H 6.078366 6.931865 4.176263 11.318944 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444051 2.965490 2.519206 1.503191 2.479257 17 C 7.205946 4.782505 4.812232 3.912267 4.669651 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368309 8.960331 8.921264 8.914421 9.256569 20 C 7.381181 5.359481 5.277400 4.930074 5.474197 21 C 8.374830 6.405211 6.524106 6.142548 6.763522 22 C 9.253541 7.483984 7.589960 7.340136 7.878860 23 C 9.250481 7.671633 7.622061 7.537870 7.927689 24 C 8.360654 6.825197 6.589762 6.593711 6.867654 25 C 7.383506 5.626579 5.334343 5.232065 5.558025 26 C 3.298775 2.514298 1.523581 2.534667 2.995184 27 C 3.717938 3.581828 2.532475 3.619808 3.661770 28 C 4.380895 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356189 4.392499 3.848307 4.420306 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856942 3.581277 4.861183 5.902128 34 H 4.384348 2.658530 1.921933 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.124995 5.740457 5.871528 4.948571 5.669218 37 H 8.621383 6.561150 6.817623 6.309321 7.040840 38 H 10.093695 8.347101 8.552895 8.271612 8.857396 39 H 8.606937 7.280573 6.930182 7.069571 7.210347 40 H 6.829370 5.135997 4.615297 4.607071 4.786769 41 H 4.007824 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004203 5.073351 4.697584 5.095393 5.348915 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607512 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716057 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540804 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284735 6.757689 27 C 4.868814 7.231235 6.547115 10.517682 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742905 29 C 6.573631 8.983751 8.546845 12.902634 9.541018 30 C 5.868765 8.213550 7.959217 12.722955 9.089301 31 C 4.527306 6.851784 6.606905 11.482588 7.761153 32 H 6.761395 7.935447 7.048813 8.888706 7.142669 33 H 5.722140 7.618957 7.213456 11.283114 8.076524 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939028 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863317 5.066774 4.646563 2.673443 3.406810 39 H 6.183016 5.881497 4.632037 2.674445 3.407197 40 H 3.778865 4.033092 2.685432 4.591614 2.151519 41 H 4.885887 7.127896 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774739 8.661645 13.617505 9.866468 44 H 3.378940 5.135200 5.003147 9.874851 6.123349 45 H 2.552588 3.919490 3.531085 8.120790 4.475392 46 H 2.763942 4.792922 4.183512 8.565962 5.078975 47 H 2.689584 4.480675 4.392888 9.428869 5.578470 48 H 3.434301 5.703895 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031568 9.072281 9.025012 7.915828 6.705348 27 C 8.696285 9.603540 9.356626 8.133939 7.049401 28 C 10.079070 10.986591 10.715479 9.471068 8.410975 29 C 10.840788 11.847960 11.703193 10.513518 9.372101 30 C 10.323630 11.430718 11.448784 10.353764 9.123388 31 C 8.969963 10.100849 10.180205 9.137465 7.875336 32 H 7.923986 8.372059 8.095477 7.325219 6.817628 33 H 9.097301 10.060781 10.115154 9.208463 8.151341 34 H 5.105032 5.998754 5.843248 4.725094 3.531854 35 H 6.800763 8.070044 8.397788 7.540981 6.166327 36 H 2.928439 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662396 7.387657 6.404431 42 H 11.918165 12.914329 12.740725 11.530515 10.411035 43 H 11.054339 12.213632 12.314749 11.265665 10.002669 44 H 7.090167 8.247373 8.557007 7.778492 6.542488 45 H 5.419015 6.518350 6.813479 6.092260 4.902037 46 H 6.434162 7.420867 7.299967 6.144542 4.914867 47 H 6.773739 7.929620 8.085240 7.122455 5.811283 48 H 7.826405 8.928556 8.928056 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608482 6.429642 7.194216 7.206757 33 H 3.141584 3.656976 4.065560 4.061786 3.593020 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294928 8.307420 9.594866 10.024134 9.209192 37 H 8.336227 9.142090 10.511775 11.159776 10.518189 38 H 10.051646 10.628423 12.013640 12.845589 12.382245 39 H 8.137884 8.171029 9.453973 10.588983 10.571210 40 H 5.884053 6.111587 7.450798 8.461081 8.304394 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651799 4.733615 5.439412 5.222376 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012214 4.960218 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849492 8.739694 8.543080 5.218979 5.204583 37 H 9.141256 8.386712 9.278502 5.635016 6.814620 38 H 11.036391 9.131589 10.904491 7.023352 8.939199 39 H 9.432225 7.372415 9.479921 5.012379 8.078921 40 H 7.115629 6.447202 7.558636 2.743506 5.623989 41 H 3.368800 5.267287 4.217314 3.169806 4.519809 42 H 3.389592 7.975406 4.828794 6.929638 6.059533 43 H 2.135646 7.996790 4.100766 6.553034 4.571490 44 H 2.804011 5.153283 2.682092 3.640364 2.560000 45 H 4.103360 4.595574 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238235 2.643506 3.062083 47 H 4.425517 8.584372 6.822373 3.876356 2.513193 48 H 3.063951 7.871554 5.722856 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305976 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301102 4.958710 4.304702 0.000000 40 H 4.762731 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804681 10.087224 7.322776 5.421493 42 H 11.087156 12.242941 13.917237 11.564544 9.479890 43 H 9.721110 11.165617 13.133882 11.535410 9.225499 44 H 6.026060 7.104841 9.056892 8.291853 6.097288 45 H 4.824825 5.524807 7.339146 6.661946 4.586973 46 H 5.804357 6.869479 8.445806 6.372182 4.036748 47 H 5.371366 6.958467 8.858176 7.542249 5.155848 48 H 6.700587 8.106199 9.917872 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057780 4.762345 4.402297 47 H 4.891830 6.871887 5.983858 4.906838 4.821750 48 H 3.550199 5.130731 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829865469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000020 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2817 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1614 1397. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000066 0.000000221 -0.000000015 2 9 0.000000268 0.000000810 0.000000475 3 9 -0.000000007 0.000000741 0.000000101 4 8 -0.000000044 0.000000044 -0.000000026 5 7 0.000000322 -0.000000081 0.000000492 6 7 0.000000372 -0.000000336 0.000000408 7 7 0.000000567 -0.000000193 0.000000756 8 7 -0.000000147 -0.000000046 -0.000000225 9 7 -0.000000434 -0.000001686 -0.000000884 10 6 0.000000459 -0.000000357 0.000000500 11 6 0.000000481 0.000000106 0.000000663 12 6 0.000000240 0.000000138 0.000000367 13 6 0.000000084 0.000000252 0.000000141 14 6 -0.000000074 0.000000430 -0.000000008 15 6 -0.000000236 0.000000616 -0.000000212 16 6 -0.000000003 0.000000174 -0.000000059 17 6 -0.000000175 -0.000000149 -0.000000173 18 6 -0.000000122 -0.000000248 -0.000000270 19 6 -0.000000447 -0.000001408 -0.000000833 20 6 -0.000000194 -0.000000591 -0.000000357 21 6 -0.000000193 -0.000000772 -0.000000389 22 6 -0.000000203 -0.000001110 -0.000000526 23 6 -0.000000295 -0.000001166 -0.000000614 24 6 -0.000000340 -0.000000929 -0.000000594 25 6 -0.000000297 -0.000000661 -0.000000522 26 6 0.000000082 0.000000560 0.000000201 27 6 0.000000023 0.000000533 0.000000135 28 6 0.000000055 0.000000757 0.000000215 29 6 0.000000140 0.000001016 0.000000357 30 6 0.000000205 0.000001025 0.000000471 31 6 0.000000163 0.000000792 0.000000408 32 1 0.000000453 -0.000000626 0.000000526 33 1 0.000000496 0.000000301 0.000000738 34 1 -0.000000066 -0.000000033 -0.000000128 35 1 0.000000029 0.000000600 0.000000142 36 1 -0.000000116 -0.000000243 -0.000000192 37 1 -0.000000115 -0.000000747 -0.000000296 38 1 -0.000000227 -0.000001252 -0.000000529 39 1 -0.000000418 -0.000000978 -0.000000729 40 1 -0.000000312 -0.000000466 -0.000000500 41 1 -0.000000054 0.000000346 -0.000000012 42 1 0.000000163 0.000001184 0.000000422 43 1 0.000000282 0.000001213 0.000000596 44 1 0.000000328 0.000000290 0.000000494 45 1 0.000000232 -0.000000029 0.000000322 46 1 -0.000000322 0.000000455 -0.000000358 47 1 -0.000000316 0.000000699 -0.000000313 48 1 -0.000000223 0.000000802 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000012 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -4.77D-11 DEPred=-1.94D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00190 0.00298 0.00325 0.00402 0.00740 Eigenvalues --- 0.00947 0.00972 0.01161 0.01380 0.01636 Eigenvalues --- 0.01804 0.01903 0.02047 0.02077 0.02079 Eigenvalues --- 0.02139 0.02148 0.02172 0.02185 0.02192 Eigenvalues --- 0.02196 0.02211 0.02218 0.02226 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02295 0.02410 Eigenvalues --- 0.02453 0.02499 0.03164 0.04568 0.04716 Eigenvalues --- 0.04837 0.05033 0.05412 0.05544 0.05602 Eigenvalues --- 0.05674 0.05901 0.06464 0.06696 0.07099 Eigenvalues --- 0.07400 0.08520 0.08612 0.09760 0.12683 Eigenvalues --- 0.15008 0.15449 0.15754 0.15888 0.15953 Eigenvalues --- 0.15984 0.15999 0.16001 0.16005 0.16008 Eigenvalues --- 0.16018 0.16044 0.16146 0.16812 0.18215 Eigenvalues --- 0.18963 0.19382 0.20604 0.21891 0.22178 Eigenvalues --- 0.22229 0.22909 0.23150 0.23398 0.23907 Eigenvalues --- 0.24320 0.24545 0.24778 0.24944 0.25001 Eigenvalues --- 0.25097 0.25114 0.25766 0.25967 0.26773 Eigenvalues --- 0.27509 0.28497 0.29510 0.29829 0.30734 Eigenvalues --- 0.32323 0.33367 0.34454 0.34498 0.34559 Eigenvalues --- 0.34689 0.34720 0.34814 0.34932 0.35335 Eigenvalues --- 0.35419 0.35461 0.35474 0.35490 0.35496 Eigenvalues --- 0.35660 0.35872 0.35970 0.36539 0.36845 Eigenvalues --- 0.39921 0.40540 0.41100 0.41883 0.42424 Eigenvalues --- 0.42978 0.44270 0.45504 0.45887 0.46724 Eigenvalues --- 0.46868 0.46959 0.47468 0.47698 0.47804 Eigenvalues --- 0.48088 0.48261 0.49145 0.51499 0.52326 Eigenvalues --- 0.52751 0.54148 0.54463 0.56591 0.59576 Eigenvalues --- 0.63251 0.68258 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.61542605D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90429902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 -0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 -0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91751 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 -0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 -0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 -0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11261 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11044 -0.00000 0.00000 -0.00000 -0.00000 3.11044 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 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0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.456561D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975537 6.693354 2 9 0 -1.999297 10.813151 2.800568 3 9 0 2.382595 9.366906 -0.039971 4 8 0 1.081471 8.427448 4.474813 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117573 10.929021 5.949314 7 7 0 2.699237 12.613263 4.557539 8 7 0 -0.488850 7.381090 6.490151 9 7 0 3.764183 4.213635 11.972956 10 6 0 3.042222 11.800590 5.588993 11 6 0 1.476794 12.202161 4.271314 12 6 0 -0.110675 10.433587 5.114462 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352211 8.341263 4.377541 15 6 0 -1.363541 7.116945 3.455194 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864190 7.032601 7.768892 19 6 0 2.979997 4.694079 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114992 6.362614 10.059540 22 6 0 0.815609 5.789130 10.909367 23 6 0 2.015264 5.284084 10.388635 24 6 0 2.268891 5.361920 9.013074 25 6 0 1.328600 5.934750 8.171808 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296063 9.724349 0.662984 29 6 0 0.330574 10.509352 0.053109 30 6 0 -0.787960 10.870529 0.796544 31 6 0 -0.899101 10.438702 2.107757 32 1 0 3.996888 11.854823 6.095003 33 1 0 0.828081 12.596888 3.501706 34 1 0 0.904310 7.985730 5.327960 35 1 0 -2.211720 8.974572 4.140777 36 1 0 -2.733753 7.069970 8.956133 37 1 0 -1.028792 6.770002 10.479511 38 1 0 0.624079 5.737019 11.975681 39 1 0 3.197523 4.971243 8.610948 40 1 0 1.519689 5.988981 7.105926 41 1 0 1.957300 8.680200 2.419937 42 1 0 0.453407 10.828079 -0.975819 43 1 0 -1.575999 11.482668 0.371979 44 1 0 -0.940586 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256678 6.513199 3.635047 48 1 0 -1.363557 7.424954 2.406751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439571 3.884179 5.596079 2.841715 0.000000 6 N 5.924572 5.184269 6.195319 3.083103 1.348469 7 N 7.625231 5.329500 5.637038 4.488325 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371710 9 N 9.343262 12.684795 13.144406 9.009734 10.158725 10 C 7.206048 5.845277 6.167913 4.057589 2.080651 11 C 6.591858 4.021896 5.238923 3.800809 1.344810 12 C 4.083775 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712789 3.807185 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331303 9.521314 4.976123 5.916618 18 C 2.540814 6.345492 8.773194 4.072118 5.333790 19 C 8.183772 11.568650 12.244535 7.975555 9.159448 20 C 3.979954 7.629229 9.471604 4.749109 6.043874 21 C 4.695788 8.720697 10.828842 6.073239 7.042210 22 C 6.069737 9.945708 11.625142 6.959517 7.950921 23 C 6.759702 10.211075 11.205364 6.762100 7.992365 24 C 6.292599 9.302074 9.900023 5.603859 7.127834 25 C 4.977784 7.982726 8.962361 4.465690 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683852 3.679087 32 H 7.991428 6.920449 6.814218 4.782423 3.122707 33 H 6.776762 3.415754 5.039124 4.288983 2.135163 34 H 4.102362 4.776290 5.736520 0.976914 3.230739 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039943 6.840444 37 H 4.419718 8.732417 11.359620 6.576985 7.296840 38 H 6.766781 10.808882 12.674555 7.981894 8.802117 39 H 7.118227 9.741424 9.737780 5.790565 7.452457 40 H 4.921526 7.361521 7.951027 3.613988 5.602406 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149056 2.310303 6.145747 3.358953 2.072497 45 H 3.492325 3.839081 6.765772 2.721350 2.042556 46 H 4.205335 4.649287 5.472428 2.619524 5.173622 47 H 3.462973 4.387732 6.570560 3.938629 5.954220 48 H 4.608687 3.469746 4.877631 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170169 11.255056 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941735 0.000000 11 C 2.201628 1.321097 5.659480 11.329783 2.085211 12 C 2.430540 3.599551 3.369461 10.036995 3.469098 13 C 3.295083 4.407247 2.966600 10.004534 4.286284 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733298 6.923211 3.169514 10.357366 6.774981 16 C 4.705467 6.423624 1.304161 8.888377 5.976504 17 C 6.020391 8.031613 2.305366 7.756217 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538022 19 C 8.236735 10.379943 6.482613 1.162374 9.093422 20 C 5.620830 7.858185 2.461103 5.390008 6.842564 21 C 6.536847 8.789910 3.730630 4.829831 7.715269 22 C 7.260559 9.511181 4.874979 3.508204 8.330776 23 C 7.182155 9.390760 5.085882 2.591265 8.158190 24 C 6.356267 8.521677 4.248214 3.509325 7.333406 25 C 5.523106 7.716484 2.867577 4.831462 6.634418 26 C 4.024345 4.365368 4.423073 11.339432 4.652804 27 C 4.398191 4.471398 5.180075 11.507105 4.775503 28 C 5.483739 5.047998 6.529368 12.820883 5.623647 29 C 6.175332 5.506987 7.203679 13.910733 6.298122 30 C 5.915790 5.416895 6.684520 13.782178 6.205068 31 C 4.909001 4.866024 5.359353 12.562636 5.432106 32 H 2.100039 2.150098 6.347620 9.643249 1.081838 33 H 3.230380 2.148552 6.153833 12.274433 3.145358 34 H 3.243616 5.022885 1.912373 8.158649 4.380863 35 H 5.082662 6.126277 3.320696 10.941708 6.139024 36 H 6.889746 8.921498 3.349247 7.712525 8.190134 37 H 6.907947 9.116560 4.071850 5.633649 8.111544 38 H 8.093485 10.325592 5.833748 3.490123 9.132584 39 H 6.614054 8.664808 4.888199 3.492588 7.469693 40 H 5.108739 7.194910 2.520194 5.646024 6.196288 41 H 4.188005 4.537488 4.923208 10.699308 4.577860 42 H 7.122998 6.232871 8.277093 14.912507 7.123517 43 H 6.712352 6.088909 7.445593 14.694865 6.974688 44 H 3.258278 3.957385 4.081755 10.967686 4.116033 45 H 2.516943 4.185358 2.759494 9.211197 3.746532 46 H 5.632349 6.953057 2.986136 9.629655 6.658036 47 H 6.632450 7.913462 3.468439 10.538477 7.736456 48 H 6.078364 6.931865 4.176265 11.318947 6.977374 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669650 18 C 6.666153 4.379553 4.264953 3.667700 4.343323 19 C 10.368306 8.960327 8.921262 8.914421 9.256572 20 C 7.381180 5.359479 5.277399 4.930074 5.474198 21 C 8.374822 6.405203 6.524102 6.142547 6.763525 22 C 9.253533 7.483976 7.589956 7.340135 7.878863 23 C 9.250479 7.671629 7.622059 7.537870 7.927692 24 C 8.360658 6.825197 6.589764 6.593712 6.867656 25 C 7.383512 5.626580 5.334345 5.232067 5.558026 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356188 4.392499 3.848308 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625633 33 H 1.081173 2.856942 3.581279 4.861184 5.902130 34 H 4.384350 2.658529 1.921933 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125000 5.740461 5.871530 4.948571 5.669217 37 H 8.621370 6.561139 6.817616 6.309319 7.040842 38 H 10.093684 8.347092 8.552889 8.271611 8.857399 39 H 8.606945 7.280576 6.930185 7.069573 7.210349 40 H 6.829383 5.136004 4.615303 4.607074 4.786769 41 H 4.007828 3.822479 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731490 4.174655 46 H 6.063055 4.218964 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862243 4.237131 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267507 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284734 6.757688 27 C 4.868814 7.231235 6.547115 10.517682 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742905 29 C 6.573631 8.983752 8.546845 12.902634 9.541018 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761397 7.935455 7.048816 8.888704 7.142671 33 H 5.722140 7.618958 7.213456 11.283111 8.076523 34 H 2.428647 4.176598 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603726 2.939028 37 H 4.826116 2.738002 2.728279 4.581732 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752877 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661644 13.617504 9.866468 44 H 3.378939 5.135201 5.003145 9.874846 6.123345 45 H 2.552589 3.919493 3.531084 8.120785 4.475389 46 H 2.763942 4.792921 4.183513 8.565966 5.078977 47 H 2.689584 4.480673 4.392889 9.428873 5.578472 48 H 3.434301 5.703894 5.399617 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072277 9.025011 7.915829 6.705350 27 C 8.696282 9.603538 9.356626 8.133941 7.049404 28 C 10.079067 10.986589 10.715479 9.471070 8.410978 29 C 10.840785 11.847957 11.703192 10.513520 9.372103 30 C 10.323626 11.430714 11.448783 10.353766 9.123390 31 C 8.969959 10.100846 10.180204 9.137466 7.875338 32 H 7.923981 8.372053 8.095476 7.325224 6.817635 33 H 9.097293 10.060774 10.115152 9.208467 8.151347 34 H 5.105029 5.998752 5.843248 4.725095 3.531857 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928441 4.248958 5.272059 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662396 7.387660 6.404434 42 H 11.918162 12.914326 12.740725 11.530518 10.411037 43 H 11.054335 12.213628 12.314748 11.265667 10.002671 44 H 7.090158 8.247364 8.557002 7.778491 6.542489 45 H 5.419007 6.518342 6.813474 6.092260 4.902038 46 H 6.434165 7.420871 7.299971 6.144545 4.914868 47 H 6.773743 7.929625 8.085243 7.122457 5.811284 48 H 7.826407 8.928559 8.928058 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608476 6.429635 7.194209 7.206752 33 H 3.141588 3.656983 4.065566 4.061791 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294929 8.307421 9.594867 10.024135 9.209194 37 H 8.336221 9.142085 10.511770 11.159771 10.518183 38 H 10.051642 10.628419 12.013637 12.845584 12.382240 39 H 8.137888 8.171034 9.453977 10.588988 10.571213 40 H 5.884059 6.111593 7.450804 8.461086 8.304400 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431599 5.012213 4.960221 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849494 8.739704 8.543083 5.218980 5.204583 37 H 9.141249 8.386703 9.278488 5.635011 6.814617 38 H 11.036386 9.131580 10.904479 7.023348 8.939196 39 H 9.432228 7.372425 9.479930 5.012382 8.078922 40 H 7.115634 6.447215 7.558648 2.743513 5.623991 41 H 3.368800 5.267282 4.217322 3.169807 4.519809 42 H 3.389592 7.975398 4.828798 6.929638 6.059533 43 H 2.135646 7.996785 4.100766 6.553034 4.571490 44 H 2.804011 5.153283 2.682090 3.640363 2.560000 45 H 4.103360 4.595575 3.788896 2.553411 3.023850 46 H 4.246711 7.401174 6.238239 2.643508 3.062083 47 H 4.425517 8.584371 6.822375 3.876357 2.513193 48 H 3.063950 7.871551 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457145 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804677 10.087221 7.322781 5.421499 42 H 11.087156 12.242936 13.917232 11.564549 9.479895 43 H 9.721111 11.165611 13.133877 11.535414 9.225504 44 H 6.026063 7.104828 9.056881 8.291855 6.097294 45 H 4.824830 5.524795 7.339135 6.661948 4.586979 46 H 5.804355 6.869482 8.445810 6.372184 4.036748 47 H 5.371364 6.958472 8.858182 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081844 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550199 5.130731 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829825481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000011 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2452 1405. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 2 cycles NFock= 2 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 -0.000000045 0.000000256 -0.000000082 2 9 0.000000309 0.000000795 0.000000443 3 9 0.000000004 0.000000743 0.000000090 4 8 -0.000000077 0.000000057 0.000000037 5 7 0.000000457 0.000000001 0.000000497 6 7 0.000000272 -0.000000303 0.000000309 7 7 0.000000582 -0.000000098 0.000000669 8 7 -0.000000229 -0.000000049 -0.000000221 9 7 -0.000000470 -0.000001664 -0.000000918 10 6 0.000000454 -0.000000460 0.000000643 11 6 0.000000342 -0.000000035 0.000000669 12 6 0.000000284 0.000000186 0.000000401 13 6 0.000000082 0.000000226 0.000000111 14 6 -0.000000096 0.000000455 0.000000048 15 6 -0.000000242 0.000000604 -0.000000223 16 6 -0.000000014 0.000000132 -0.000000060 17 6 -0.000000145 -0.000000132 -0.000000149 18 6 -0.000000023 -0.000000297 -0.000000286 19 6 -0.000000253 -0.000001525 -0.000000648 20 6 -0.000000184 -0.000000587 -0.000000371 21 6 -0.000000203 -0.000000786 -0.000000437 22 6 -0.000000332 -0.000001046 -0.000000496 23 6 -0.000000337 -0.000001137 -0.000000707 24 6 -0.000000359 -0.000000912 -0.000000721 25 6 -0.000000324 -0.000000619 -0.000000498 26 6 0.000000108 0.000000567 0.000000157 27 6 -0.000000032 0.000000541 0.000000192 28 6 0.000000109 0.000000714 0.000000244 29 6 0.000000125 0.000001037 0.000000313 30 6 0.000000159 0.000001033 0.000000506 31 6 0.000000157 0.000000780 0.000000486 32 1 0.000000489 -0.000000606 0.000000538 33 1 0.000000530 0.000000303 0.000000747 34 1 -0.000000049 0.000000001 -0.000000202 35 1 0.000000044 0.000000586 0.000000145 36 1 -0.000000138 -0.000000230 -0.000000155 37 1 -0.000000123 -0.000000755 -0.000000286 38 1 -0.000000225 -0.000001265 -0.000000498 39 1 -0.000000395 -0.000000982 -0.000000726 40 1 -0.000000303 -0.000000466 -0.000000483 41 1 -0.000000057 0.000000357 -0.000000025 42 1 0.000000167 0.000001189 0.000000405 43 1 0.000000282 0.000001214 0.000000586 44 1 0.000000341 0.000000286 0.000000500 45 1 0.000000225 -0.000000051 0.000000293 46 1 -0.000000329 0.000000454 -0.000000362 47 1 -0.000000312 0.000000696 -0.000000317 48 1 -0.000000224 0.000000793 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001664 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000024 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 Trust test= 0.00D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00303 0.00324 0.00402 0.00738 Eigenvalues --- 0.00948 0.00973 0.01155 0.01379 0.01636 Eigenvalues --- 0.01804 0.01902 0.02046 0.02077 0.02079 Eigenvalues --- 0.02139 0.02147 0.02172 0.02185 0.02192 Eigenvalues --- 0.02197 0.02211 0.02218 0.02227 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02295 0.02409 Eigenvalues --- 0.02454 0.02499 0.03165 0.04568 0.04718 Eigenvalues --- 0.04829 0.05033 0.05410 0.05544 0.05601 Eigenvalues --- 0.05667 0.05898 0.06463 0.06699 0.07096 Eigenvalues --- 0.07401 0.08522 0.08598 0.09757 0.12685 Eigenvalues --- 0.15007 0.15440 0.15756 0.15889 0.15954 Eigenvalues --- 0.15984 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16018 0.16045 0.16146 0.16812 0.18176 Eigenvalues --- 0.18953 0.19387 0.20624 0.21875 0.22167 Eigenvalues --- 0.22230 0.22910 0.23152 0.23397 0.23908 Eigenvalues --- 0.24325 0.24538 0.24778 0.24945 0.24999 Eigenvalues --- 0.25100 0.25114 0.25767 0.25986 0.26762 Eigenvalues --- 0.27510 0.28497 0.29509 0.29825 0.30723 Eigenvalues --- 0.32339 0.33358 0.34454 0.34498 0.34560 Eigenvalues --- 0.34688 0.34721 0.34817 0.34935 0.35335 Eigenvalues --- 0.35420 0.35462 0.35476 0.35490 0.35495 Eigenvalues --- 0.35660 0.35871 0.35969 0.36538 0.36846 Eigenvalues --- 0.39902 0.40565 0.41131 0.41901 0.42420 Eigenvalues --- 0.42999 0.44208 0.45505 0.45897 0.46729 Eigenvalues --- 0.46863 0.46960 0.47486 0.47697 0.47813 Eigenvalues --- 0.48089 0.48269 0.49139 0.51431 0.52280 Eigenvalues --- 0.52765 0.54085 0.54424 0.56568 0.59589 Eigenvalues --- 0.63251 0.68246 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.60223646D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90913103D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 -0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 -0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91751 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.151896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975547 6.693358 2 9 0 -1.999298 10.813149 2.800565 3 9 0 2.382594 9.366903 -0.039972 4 8 0 1.081472 8.427452 4.474815 5 7 0 1.112732 11.201111 5.092205 6 7 0 2.117569 10.929027 5.949316 7 7 0 2.699239 12.613264 4.557537 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764181 4.213625 11.972954 10 6 0 3.042221 11.800594 5.588995 11 6 0 1.476797 12.202160 4.271309 12 6 0 -0.110676 10.433590 5.114459 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341264 4.377542 15 6 0 -1.363540 7.116945 3.455198 16 6 0 -1.474793 7.893220 5.807162 17 6 0 -2.183718 7.277532 8.049450 18 6 0 -0.864188 7.032605 7.768894 19 6 0 2.979996 4.694071 11.262081 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114996 6.362603 10.059539 22 6 0 0.815604 5.789117 10.909366 23 6 0 2.015263 5.284079 10.388634 24 6 0 2.268895 5.361926 9.013074 25 6 0 1.328604 5.934759 8.171810 26 6 0 0.066463 9.647613 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724345 0.662983 29 6 0 0.330572 10.509347 0.053106 30 6 0 -0.787962 10.870524 0.796542 31 6 0 -0.899102 10.438699 2.107755 32 1 0 3.996885 11.854830 6.095008 33 1 0 0.828087 12.596884 3.501697 34 1 0 0.904310 7.985734 5.327961 35 1 0 -2.211720 8.974573 4.140777 36 1 0 -2.733750 7.069982 8.956138 37 1 0 -1.028799 6.769983 10.479511 38 1 0 0.624071 5.736996 11.975678 39 1 0 3.197530 4.971256 8.610948 40 1 0 1.519697 5.988999 7.105929 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453405 10.828072 -0.975822 43 1 0 -1.576001 11.482662 0.371975 44 1 0 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6.331302 9.521314 4.976122 5.916616 18 C 2.540814 6.345493 8.773194 4.072118 5.333791 19 C 8.183773 11.568653 12.244536 7.975558 9.159456 20 C 3.979954 7.629231 9.471604 4.749110 6.043877 21 C 4.695788 8.720703 10.828846 6.073243 7.042222 22 C 6.069737 9.945714 11.625145 6.959522 7.950933 23 C 6.759702 10.211078 11.205365 6.762102 7.992371 24 C 6.292599 9.302073 9.900021 5.603858 7.127834 25 C 4.977784 7.982724 8.962358 4.465687 6.104509 26 C 5.259927 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655433 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920196 2.342378 3.607362 4.795110 4.708997 31 C 5.599935 1.353007 4.065834 3.683851 3.679088 32 H 7.991420 6.920452 6.814227 4.782424 3.122707 33 H 6.776760 3.415758 5.039116 4.288978 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842510 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840441 37 H 4.419718 8.732426 11.359626 6.576992 7.296856 38 H 6.766780 10.808890 12.674560 7.981900 8.802133 39 H 7.118227 9.741421 9.737775 5.790561 7.452452 40 H 4.921527 7.361515 7.951020 3.613981 5.602394 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867517 4.503007 2.594725 5.988897 6.115131 43 H 7.361160 2.554501 4.507395 5.764526 5.439589 44 H 4.149054 2.310302 6.145745 3.358953 2.072497 45 H 3.492319 3.839079 6.765772 2.721350 2.042556 46 H 4.205337 4.649286 5.472428 2.619524 5.173622 47 H 3.462977 4.387731 6.570560 3.938629 5.954220 48 H 4.608688 3.469745 4.877632 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424526 0.000000 9 N 9.170178 11.255063 7.627727 0.000000 10 C 1.320773 1.357194 5.728223 9.941743 0.000000 11 C 2.201628 1.321097 5.659481 11.329790 2.085211 12 C 2.430539 3.599550 3.369465 10.037003 3.469098 13 C 3.295084 4.407247 2.966602 10.004537 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169512 10.357362 6.774982 16 C 4.705465 6.423622 1.304161 8.888377 5.976502 17 C 6.020386 8.031610 2.305366 7.756217 7.336372 18 C 5.232958 7.358980 1.377499 6.858758 6.538020 19 C 8.236743 10.379950 6.482613 1.162374 9.093429 20 C 5.620832 7.858187 2.461103 5.390009 6.842565 21 C 6.536858 8.789921 3.730632 4.829831 7.715279 22 C 7.260570 9.511193 4.874980 3.508204 8.330788 23 C 7.182162 9.390765 5.085883 2.591265 8.158195 24 C 6.356266 8.521673 4.248213 3.509325 7.333403 25 C 5.523102 7.716478 2.867575 4.831463 6.634413 26 C 4.024348 4.365370 4.423074 11.339434 4.652807 27 C 4.398195 4.471399 5.180076 11.507107 4.775508 28 C 5.483744 5.048000 6.529368 12.820885 5.623653 29 C 6.175337 5.506991 7.203679 13.910735 6.298129 30 C 5.915794 5.416899 6.684520 13.782181 6.205074 31 C 4.909004 4.866028 5.359354 12.562639 5.432110 32 H 2.100039 2.150098 6.347620 9.643257 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243617 5.022883 1.912374 8.158651 4.380863 35 H 5.082662 6.126278 3.320697 10.941709 6.139024 36 H 6.889739 8.921493 3.349247 7.712526 8.190127 37 H 6.907962 9.116577 4.071853 5.633648 8.111559 38 H 8.093501 10.325609 5.833750 3.490123 9.132601 39 H 6.614049 8.664798 4.888198 3.492589 7.469684 40 H 5.108726 7.194895 2.520191 5.646024 6.196274 41 H 4.188009 4.537487 4.923208 10.699310 4.577863 42 H 7.123003 6.232876 8.277094 14.912509 7.123523 43 H 6.712355 6.088914 7.445594 14.694868 6.974694 44 H 3.258277 3.957385 4.081760 10.967695 4.116032 45 H 2.516942 4.185358 2.759498 9.211207 3.746531 46 H 5.632350 6.953056 2.986133 9.629651 6.658037 47 H 6.632450 7.913462 3.468436 10.538471 7.736456 48 H 6.078366 6.931865 4.176263 11.318944 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444051 2.965491 2.519206 1.503191 2.479257 17 C 7.205947 4.782507 4.812232 3.912267 4.669650 18 C 6.666154 4.379555 4.264953 3.667700 4.343321 19 C 10.368313 8.960334 8.921266 8.914422 9.256568 20 C 7.381183 5.359484 5.277400 4.930074 5.474196 21 C 8.374834 6.405214 6.524107 6.142548 6.763521 22 C 9.253545 7.483988 7.589961 7.340136 7.878859 23 C 9.250484 7.671636 7.622062 7.537870 7.927689 24 C 8.360655 6.825198 6.589763 6.593711 6.867653 25 C 7.383507 5.626580 5.334343 5.232065 5.558024 26 C 3.298776 2.514298 1.523581 2.534667 2.995184 27 C 3.717938 3.581827 2.532475 3.619808 3.661770 28 C 4.380895 4.722032 3.806855 4.766992 4.654942 29 C 4.687503 5.081116 4.350621 5.121824 5.094372 30 C 4.356190 4.392498 3.848307 4.420305 4.635634 31 C 3.665468 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856942 3.581277 4.861184 5.902129 34 H 4.384348 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.124997 5.740459 5.871529 4.948571 5.669217 37 H 8.621388 6.561154 6.817625 6.309322 7.040839 38 H 10.093701 8.347106 8.552897 8.271613 8.857395 39 H 8.606937 7.280574 6.930182 7.069570 7.210347 40 H 6.829369 5.135997 4.615296 4.607071 4.786769 41 H 4.007824 3.822479 2.724038 3.860046 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058687 43 H 5.004204 5.073351 4.697584 5.095393 5.348914 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862243 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607512 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227636 0.000000 21 C 4.719592 3.026081 2.501449 3.716057 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540804 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284737 6.757689 27 C 4.868814 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983751 8.546845 12.902636 9.541018 30 C 5.868765 8.213550 7.959217 12.722956 9.089302 31 C 4.527306 6.851784 6.606905 11.482589 7.761153 32 H 6.761395 7.935448 7.048814 8.888711 7.142671 33 H 5.722140 7.618959 7.213458 11.283118 8.076526 34 H 2.428647 4.176597 3.161360 7.096288 3.773229 35 H 2.118779 4.261273 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603728 2.939029 37 H 4.826118 2.737999 2.728280 4.581732 2.162463 38 H 6.863317 5.066774 4.646563 2.673443 3.406810 39 H 6.183016 5.881498 4.632037 2.674446 3.407197 40 H 3.778865 4.033092 2.685432 4.591614 2.151519 41 H 4.885887 7.127897 6.267911 9.752879 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774739 8.661645 13.617507 9.866469 44 H 3.378941 5.135202 5.003149 9.874855 6.123351 45 H 2.552588 3.919492 3.531087 8.120794 4.475395 46 H 2.763942 4.792921 4.183511 8.565961 5.078974 47 H 2.689584 4.480673 4.392887 9.428868 5.578469 48 H 3.434301 5.703894 5.399615 10.234304 6.521810 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031570 9.072282 9.025013 7.915828 6.705348 27 C 8.696286 9.603542 9.356627 8.133939 7.049401 28 C 10.079071 10.986593 10.715480 9.471068 8.410975 29 C 10.840790 11.847962 11.703194 10.513518 9.372101 30 C 10.323631 11.430719 11.448785 10.353764 9.123388 31 C 8.969964 10.100851 10.180206 9.137465 7.875336 32 H 7.923990 8.372064 8.095481 7.325220 6.817629 33 H 9.097305 10.060786 10.115158 9.208465 8.151342 34 H 5.105034 5.998756 5.843250 4.725094 3.531855 35 H 6.800763 8.070044 8.397788 7.540981 6.166327 36 H 2.928439 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247981 9.040588 8.662397 7.387658 6.404431 42 H 11.918166 12.914331 12.740727 11.530516 10.411035 43 H 11.054340 12.213633 12.314750 11.265666 10.002668 44 H 7.090171 8.247377 8.557010 7.778494 6.542489 45 H 5.419020 6.518355 6.813483 6.092263 4.902039 46 H 6.434160 7.420865 7.299966 6.144542 4.914866 47 H 6.773737 7.929618 8.085238 7.122454 5.811283 48 H 7.826405 8.928556 8.928055 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608482 6.429642 7.194217 7.206758 33 H 3.141585 3.656976 4.065560 4.061787 3.593021 34 H 3.193583 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336229 9.142092 10.511777 11.159778 10.518191 38 H 10.051649 10.628425 12.013643 12.845591 12.382247 39 H 8.137884 8.171029 9.453972 10.588983 10.571209 40 H 5.884052 6.111587 7.450797 8.461080 8.304393 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739344 3.988162 4.926232 4.982231 4.047946 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651799 4.733615 5.439411 5.222376 47 H 4.004459 4.723488 5.636188 5.957633 5.403753 48 H 2.662978 3.187353 3.924478 4.233583 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012213 4.960218 0.000000 35 H 2.828393 7.117701 4.771791 3.478053 0.000000 36 H 7.849493 8.739695 8.543083 5.218980 5.204583 37 H 9.141258 8.386717 9.278507 5.635018 6.814621 38 H 11.036393 9.131596 10.904497 7.023354 8.939199 39 H 9.432224 7.372416 9.479922 5.012379 8.078920 40 H 7.115628 6.447200 7.558635 2.743505 5.623989 41 H 3.368800 5.267287 4.217314 3.169806 4.519809 42 H 3.389592 7.975407 4.828795 6.929638 6.059533 43 H 2.135646 7.996792 4.100767 6.553033 4.571490 44 H 2.804010 5.153283 2.682092 3.640364 2.560000 45 H 4.103360 4.595574 3.788897 2.553413 3.023849 46 H 4.246710 7.401176 6.238236 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063950 7.871554 5.722857 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305975 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301102 4.958710 4.304702 0.000000 40 H 4.762732 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804683 10.087226 7.322776 5.421492 42 H 11.087156 12.242943 13.917239 11.564544 9.479889 43 H 9.721110 11.165619 13.133884 11.535410 9.225498 44 H 6.026063 7.104845 9.056897 8.291854 6.097288 45 H 4.824828 5.524812 7.339151 6.661948 4.586973 46 H 5.804356 6.869478 8.445804 6.372181 4.036748 47 H 5.371365 6.958465 8.858174 7.542248 5.155848 48 H 6.700587 8.106198 9.917871 8.081841 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474208 5.982101 4.526419 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490733 6.394840 6.057780 4.762345 4.402297 47 H 4.891831 6.871887 5.983857 4.906838 4.821750 48 H 3.550200 5.130731 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828809131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000014 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000075 0.000000172 0.000000061 2 9 0.000000171 0.000000842 0.000000524 3 9 -0.000000042 0.000000749 0.000000133 4 8 0.000000005 0.000000118 -0.000000166 5 7 0.000000228 -0.000000089 0.000000450 6 7 0.000000440 -0.000000397 0.000000548 7 7 0.000000481 -0.000000233 0.000000762 8 7 -0.000000043 -0.000000120 -0.000000128 9 7 -0.000000391 -0.000001705 -0.000000846 10 6 0.000000440 -0.000000296 0.000000388 11 6 0.000000650 0.000000213 0.000000664 12 6 0.000000225 0.000000025 0.000000327 13 6 0.000000019 0.000000375 0.000000163 14 6 0.000000022 0.000000424 -0.000000045 15 6 -0.000000246 0.000000603 -0.000000218 16 6 -0.000000102 0.000000219 -0.000000090 17 6 -0.000000034 -0.000000147 -0.000000216 18 6 -0.000000321 -0.000000231 -0.000000194 19 6 -0.000000533 -0.000001362 -0.000000917 20 6 -0.000000257 -0.000000542 -0.000000404 21 6 -0.000000157 -0.000000817 -0.000000349 22 6 -0.000000132 -0.000001115 -0.000000556 23 6 -0.000000343 -0.000001145 -0.000000577 24 6 -0.000000344 -0.000000956 -0.000000541 25 6 -0.000000249 -0.000000666 -0.000000503 26 6 0.000000076 0.000000517 0.000000302 27 6 0.000000110 0.000000521 0.000000014 28 6 -0.000000061 0.000000847 0.000000151 29 6 0.000000177 0.000000965 0.000000452 30 6 0.000000304 0.000001000 0.000000398 31 6 0.000000186 0.000000836 0.000000253 32 1 0.000000451 -0.000000640 0.000000527 33 1 0.000000487 0.000000294 0.000000755 34 1 -0.000000118 -0.000000128 0.000000028 35 1 0.000000013 0.000000618 0.000000146 36 1 -0.000000072 -0.000000222 -0.000000268 37 1 -0.000000110 -0.000000735 -0.000000299 38 1 -0.000000218 -0.000001235 -0.000000566 39 1 -0.000000431 -0.000000984 -0.000000733 40 1 -0.000000314 -0.000000482 -0.000000528 41 1 -0.000000037 0.000000324 0.000000011 42 1 0.000000154 0.000001174 0.000000469 43 1 0.000000290 0.000001203 0.000000613 44 1 0.000000330 0.000000296 0.000000502 45 1 0.000000234 -0.000000040 0.000000344 46 1 -0.000000306 0.000000446 -0.000000351 47 1 -0.000000332 0.000000689 -0.000000309 48 1 -0.000000223 0.000000814 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001705 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000039 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 1.36D-11 DEPred=-1.15D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00193 0.00296 0.00325 0.00403 0.00744 Eigenvalues --- 0.00950 0.00970 0.01159 0.01374 0.01637 Eigenvalues --- 0.01804 0.01905 0.02048 0.02076 0.02079 Eigenvalues --- 0.02139 0.02148 0.02172 0.02185 0.02192 Eigenvalues --- 0.02196 0.02211 0.02218 0.02227 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02295 0.02411 Eigenvalues --- 0.02453 0.02499 0.03168 0.04569 0.04717 Eigenvalues --- 0.04864 0.05033 0.05405 0.05544 0.05601 Eigenvalues --- 0.05676 0.05909 0.06462 0.06701 0.07098 Eigenvalues --- 0.07402 0.08522 0.08609 0.09762 0.12676 Eigenvalues --- 0.14967 0.15442 0.15764 0.15889 0.15954 Eigenvalues --- 0.15982 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16018 0.16045 0.16143 0.16814 0.18210 Eigenvalues --- 0.18954 0.19377 0.20594 0.21896 0.22173 Eigenvalues --- 0.22248 0.22903 0.23138 0.23394 0.23905 Eigenvalues --- 0.24324 0.24548 0.24785 0.24940 0.24998 Eigenvalues --- 0.25100 0.25117 0.25767 0.25994 0.26748 Eigenvalues --- 0.27500 0.28494 0.29511 0.29812 0.30733 Eigenvalues --- 0.32345 0.33360 0.34456 0.34499 0.34558 Eigenvalues --- 0.34691 0.34729 0.34817 0.34937 0.35335 Eigenvalues --- 0.35419 0.35462 0.35477 0.35490 0.35497 Eigenvalues --- 0.35661 0.35872 0.35975 0.36542 0.36857 Eigenvalues --- 0.39935 0.40578 0.41088 0.41890 0.42427 Eigenvalues --- 0.42962 0.44286 0.45502 0.45857 0.46732 Eigenvalues --- 0.46867 0.46964 0.47477 0.47707 0.47819 Eigenvalues --- 0.48091 0.48265 0.49165 0.51467 0.52323 Eigenvalues --- 0.52706 0.54120 0.54443 0.56569 0.59551 Eigenvalues --- 0.63162 0.68256 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.68941310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93144804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 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0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.330338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975533 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117576 10.929016 5.949308 7 7 0 2.699228 12.613271 4.557543 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213639 11.972959 10 6 0 3.042221 11.800590 5.588988 11 6 0 1.476784 12.202167 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277521 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694082 11.262085 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015263 5.284085 10.388636 24 6 0 2.268883 5.361902 9.013072 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732748 27 6 0 1.182923 9.292707 1.975277 28 6 0 1.296067 9.724354 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854823 6.094993 33 1 0 0.828066 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211719 8.974569 4.140774 36 1 0 -2.733753 7.069967 8.956131 37 1 0 -1.028777 6.770035 10.479513 38 1 0 0.624094 5.737054 11.975685 39 1 0 3.197508 4.971211 8.610945 40 1 0 1.519675 5.988948 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453412 10.828087 -0.975815 43 1 0 -1.575996 11.482672 0.371981 44 1 0 -0.940588 11.085158 4.835919 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635042 48 1 0 -1.363555 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924575 5.184266 6.195307 3.083101 1.348469 7 N 7.625229 5.329495 5.637038 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371710 9 N 9.343262 12.684793 13.144407 9.009733 10.158722 10 C 7.206050 5.845273 6.167904 4.057590 2.080651 11 C 6.591855 4.021892 5.238929 3.800817 1.344810 12 C 4.083772 3.010826 5.824291 2.419701 1.444407 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955524 5.048974 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331302 9.521314 4.976122 5.916616 18 C 2.540814 6.345491 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720690 10.828837 6.073232 7.042195 22 C 6.069738 9.945701 11.625137 6.959512 7.950906 23 C 6.759702 10.211073 11.205365 6.762099 7.992362 24 C 6.292598 9.302078 9.900029 5.603864 7.127845 25 C 4.977783 7.982731 8.962367 4.465696 6.104524 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146142 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599937 1.353007 4.065834 3.683852 3.679084 32 H 7.991431 6.920445 6.814204 4.782423 3.122707 33 H 6.776755 3.415750 5.039140 4.288994 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732404 11.359610 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118226 9.741432 9.737791 5.790575 7.452477 40 H 4.921525 7.361531 7.951039 3.614004 5.602432 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115125 43 H 7.361162 2.554501 4.507395 5.764526 5.439583 44 H 4.149051 2.310303 6.145748 3.358953 2.072497 45 H 3.492324 3.839083 6.765771 2.721349 2.042557 46 H 4.205336 4.649288 5.472431 2.619523 5.173624 47 H 3.462975 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469747 4.877633 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170167 11.255058 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941737 0.000000 11 C 2.201628 1.321097 5.659482 11.329783 2.085210 12 C 2.430540 3.599550 3.369459 10.036990 3.469098 13 C 3.295080 4.407249 2.966599 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169514 10.357368 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020393 8.031611 2.305366 7.756216 7.336379 18 C 5.232960 7.358981 1.377499 6.858758 6.538024 19 C 8.236733 10.379946 6.482613 1.162374 9.093424 20 C 5.620830 7.858186 2.461103 5.390008 6.842566 21 C 6.536834 8.789895 3.730628 4.829831 7.715255 22 C 7.260546 9.511168 4.874978 3.508204 8.330764 23 C 7.182154 9.390762 5.085882 2.591265 8.158192 24 C 6.356280 8.521695 4.248216 3.509325 7.333424 25 C 5.523121 7.716503 2.867578 4.831462 6.634437 26 C 4.024339 4.365368 4.423073 11.339430 4.652799 27 C 4.398181 4.471400 5.180076 11.507105 4.775497 28 C 5.483729 5.047997 6.529368 12.820883 5.623638 29 C 6.175323 5.506983 7.203679 13.910732 6.298113 30 C 5.915783 5.416889 6.684520 13.782176 6.205060 31 C 4.908996 4.866021 5.359353 12.562635 5.432100 32 H 2.100039 2.150098 6.347624 9.643252 1.081838 33 H 3.230380 2.148552 6.153834 12.274433 3.145358 34 H 3.243615 5.022892 1.912373 8.158648 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921495 3.349247 7.712523 8.190135 37 H 6.907924 9.116532 4.071846 5.633649 8.111519 38 H 8.093465 10.325569 5.833746 3.490123 9.132563 39 H 6.614076 8.664839 4.888201 3.492588 7.469723 40 H 5.108768 7.194945 2.520198 5.646024 6.196323 41 H 4.187995 4.537493 4.923208 10.699308 4.577855 42 H 7.122988 6.232867 8.277094 14.912507 7.123506 43 H 6.712345 6.088901 7.445593 14.694863 6.974680 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632346 6.953062 2.986137 9.629658 6.658037 47 H 6.632449 7.913464 3.468440 10.538480 7.736457 48 H 6.078360 6.931867 4.176265 11.318949 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205945 4.782504 4.812231 3.912268 4.669651 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368306 8.960322 8.921261 8.914421 9.256574 20 C 7.381179 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405188 6.524094 6.142544 6.763529 22 C 9.253519 7.483963 7.589949 7.340133 7.878866 23 C 9.250478 7.671624 7.622057 7.537870 7.927694 24 C 8.360672 6.825202 6.589768 6.593714 6.867656 25 C 7.383527 5.626587 5.334350 5.232069 5.558026 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687503 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658528 1.921933 2.474185 3.066788 35 H 4.903008 2.737001 2.167596 1.093569 2.154115 36 H 8.124995 5.740457 5.871529 4.948571 5.669219 37 H 8.621342 6.561115 6.817604 6.309315 7.040846 38 H 10.093661 8.347072 8.552879 8.271608 8.857404 39 H 8.606971 7.280588 6.930194 7.069576 7.210348 40 H 6.829413 5.136021 4.615316 4.607078 4.786766 41 H 4.007837 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172761 6.058689 43 H 5.004197 5.073351 4.697584 5.095394 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975419 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517682 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742905 29 C 6.573632 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722952 9.089300 31 C 4.527306 6.851784 6.606903 11.482585 7.761151 32 H 6.761401 7.935459 7.048820 8.888708 7.142675 33 H 5.722139 7.618951 7.213453 11.283110 8.076520 34 H 2.428647 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881494 4.632037 2.674445 3.407197 40 H 3.778869 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050686 9.623496 13.920339 10.611523 43 H 6.514262 8.774739 8.661644 13.617502 9.866466 44 H 3.378936 5.135195 5.003139 9.874840 6.123339 45 H 2.552588 3.919489 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183515 8.565968 5.078980 47 H 2.689585 4.480676 4.392892 9.428876 5.578475 48 H 3.434301 5.703895 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031558 9.072271 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133947 7.049410 28 C 10.079061 10.986584 10.715478 9.471076 8.410984 29 C 10.840779 11.847952 11.703192 10.513525 9.372109 30 C 10.323620 11.430708 11.448782 10.353770 9.123396 31 C 8.969952 10.100839 10.180202 9.137470 7.875343 32 H 7.923970 8.372042 8.095480 7.325245 6.817656 33 H 9.097276 10.060758 10.115151 9.208481 8.151361 34 H 5.105023 5.998746 5.843247 4.725100 3.531863 35 H 6.800758 8.070040 8.397787 7.540984 6.166330 36 H 2.928444 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918156 12.914321 12.740725 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265671 10.002676 44 H 7.090141 8.247349 8.556996 7.778494 6.542493 45 H 5.418990 6.518326 6.813467 6.092263 4.902043 46 H 6.434170 7.420875 7.299973 6.144545 4.914868 47 H 6.773751 7.929632 8.085246 7.122455 5.811282 48 H 7.826410 8.928562 8.928060 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608467 6.429622 7.194196 7.206741 33 H 3.141597 3.656997 4.065581 4.061801 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137897 8.171044 9.453988 10.588998 10.571223 40 H 5.884071 6.111607 7.450816 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711446 6.134564 5.430345 46 H 3.321329 3.651801 4.733617 5.439414 5.222378 47 H 4.004460 4.723490 5.636190 5.957635 5.403756 48 H 2.662979 3.187354 3.924480 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012215 4.960229 0.000000 35 H 2.828394 7.117700 4.771788 3.478053 0.000000 36 H 7.849493 8.739708 8.543074 5.218980 5.204583 37 H 9.141237 8.386680 9.278458 5.635001 6.814611 38 H 11.036376 9.131560 10.904456 7.023341 8.939193 39 H 9.432237 7.372458 9.479955 5.012391 8.078926 40 H 7.115646 6.447252 7.558677 2.743528 5.623996 41 H 3.368800 5.267273 4.217338 3.169807 4.519809 42 H 3.389592 7.975384 4.828807 6.929638 6.059533 43 H 2.135645 7.996775 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559998 45 H 4.103361 4.595577 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238248 2.643508 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871548 5.722865 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322792 5.421513 42 H 11.087156 12.242925 13.917223 11.564559 9.479907 43 H 9.721110 11.165598 13.133867 11.535423 9.225515 44 H 6.026056 7.104803 9.056860 8.291865 6.097308 45 H 4.824826 5.524769 7.339114 6.661957 4.586995 46 H 5.804357 6.869488 8.445816 6.372182 4.036743 47 H 5.371367 6.958483 8.858192 7.542245 5.155838 48 H 6.700588 8.106203 9.917878 8.081844 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871890 5.983860 4.906835 4.821751 48 H 3.550200 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830127651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000030 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2441 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3106 757. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 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 0.000000005 0.000000248 -0.000000083 2 9 0.000000289 0.000000799 0.000000481 3 9 0.000000013 0.000000737 0.000000084 4 8 -0.000000067 0.000000048 0.000000061 5 7 0.000000482 -0.000000008 0.000000524 6 7 0.000000218 -0.000000266 0.000000290 7 7 0.000000616 -0.000000086 0.000000655 8 7 -0.000000202 -0.000000023 -0.000000297 9 7 -0.000000429 -0.000001698 -0.000000880 10 6 0.000000467 -0.000000483 0.000000667 11 6 0.000000302 -0.000000064 0.000000655 12 6 0.000000266 0.000000187 0.000000392 13 6 0.000000039 0.000000295 0.000000082 14 6 -0.000000084 0.000000426 0.000000047 15 6 -0.000000230 0.000000621 -0.000000229 16 6 -0.000000046 0.000000168 -0.000000041 17 6 -0.000000174 -0.000000136 -0.000000111 18 6 -0.000000042 -0.000000272 -0.000000313 19 6 -0.000000460 -0.000001381 -0.000000838 20 6 -0.000000168 -0.000000597 -0.000000399 21 6 -0.000000178 -0.000000793 -0.000000342 22 6 -0.000000238 -0.000001110 -0.000000535 23 6 -0.000000249 -0.000001195 -0.000000640 24 6 -0.000000353 -0.000000910 -0.000000571 25 6 -0.000000291 -0.000000643 -0.000000515 26 6 0.000000098 0.000000548 0.000000167 27 6 -0.000000069 0.000000556 0.000000211 28 6 0.000000104 0.000000710 0.000000246 29 6 0.000000136 0.000001027 0.000000315 30 6 0.000000136 0.000001044 0.000000516 31 6 0.000000250 0.000000720 0.000000475 32 1 0.000000497 -0.000000603 0.000000547 33 1 0.000000530 0.000000306 0.000000734 34 1 -0.000000038 -0.000000022 -0.000000195 35 1 0.000000041 0.000000569 0.000000144 36 1 -0.000000166 -0.000000245 -0.000000143 37 1 -0.000000151 -0.000000762 -0.000000295 38 1 -0.000000247 -0.000001265 -0.000000531 39 1 -0.000000421 -0.000000958 -0.000000741 40 1 -0.000000302 -0.000000449 -0.000000492 41 1 -0.000000064 0.000000363 -0.000000030 42 1 0.000000164 0.000001194 0.000000394 43 1 0.000000275 0.000001219 0.000000583 44 1 0.000000359 0.000000293 0.000000524 45 1 0.000000248 -0.000000051 0.000000259 46 1 -0.000000337 0.000000455 -0.000000364 47 1 -0.000000310 0.000000698 -0.000000315 48 1 -0.000000222 0.000000791 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000037 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= 1.41D-11 DEPred=-6.33D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00193 0.00308 0.00325 0.00404 0.00733 Eigenvalues --- 0.00947 0.00971 0.01151 0.01379 0.01637 Eigenvalues --- 0.01804 0.01903 0.02046 0.02076 0.02079 Eigenvalues --- 0.02139 0.02147 0.02171 0.02185 0.02193 Eigenvalues --- 0.02197 0.02211 0.02218 0.02227 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02295 0.02407 Eigenvalues --- 0.02455 0.02499 0.03164 0.04570 0.04717 Eigenvalues --- 0.04825 0.05033 0.05408 0.05544 0.05599 Eigenvalues --- 0.05680 0.05889 0.06453 0.06703 0.07103 Eigenvalues --- 0.07403 0.08522 0.08605 0.09763 0.12682 Eigenvalues --- 0.14994 0.15437 0.15745 0.15882 0.15954 Eigenvalues --- 0.15980 0.15999 0.16001 0.16005 0.16009 Eigenvalues --- 0.16019 0.16046 0.16144 0.16817 0.18145 Eigenvalues --- 0.18942 0.19382 0.20634 0.21864 0.22158 Eigenvalues --- 0.22219 0.22906 0.23142 0.23397 0.23909 Eigenvalues --- 0.24330 0.24534 0.24792 0.24937 0.24998 Eigenvalues --- 0.25105 0.25121 0.25768 0.25997 0.26762 Eigenvalues --- 0.27510 0.28511 0.29512 0.29827 0.30728 Eigenvalues --- 0.32367 0.33355 0.34456 0.34499 0.34559 Eigenvalues --- 0.34687 0.34729 0.34819 0.34942 0.35336 Eigenvalues --- 0.35419 0.35463 0.35478 0.35490 0.35496 Eigenvalues --- 0.35661 0.35872 0.35972 0.36537 0.36845 Eigenvalues --- 0.39914 0.40593 0.41033 0.41882 0.42425 Eigenvalues --- 0.42988 0.44200 0.45505 0.45923 0.46754 Eigenvalues --- 0.46869 0.46967 0.47485 0.47712 0.47800 Eigenvalues --- 0.48091 0.48267 0.49160 0.51367 0.52263 Eigenvalues --- 0.52747 0.54099 0.54417 0.56571 0.59576 Eigenvalues --- 0.63180 0.68224 1.26492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.23344715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92767624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 -0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11761 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 -3.13508 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0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.986031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975543 6.693357 2 9 0 -1.999297 10.813152 2.800566 3 9 0 2.382591 9.366898 -0.039973 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112734 11.201111 5.092205 6 7 0 2.117570 10.929027 5.949318 7 7 0 2.699245 12.613260 4.557536 8 7 0 -0.488849 7.381094 6.490153 9 7 0 3.764182 4.213628 11.972954 10 6 0 3.042223 11.800592 5.588996 11 6 0 1.476802 12.202157 4.271306 12 6 0 -0.110675 10.433592 5.114459 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352211 8.341266 4.377543 15 6 0 -1.363542 7.116948 3.455198 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183719 7.277527 8.049448 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979996 4.694074 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114999 6.362596 10.059539 22 6 0 0.815602 5.789111 10.909365 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268899 5.361935 9.013076 25 6 0 1.328608 5.934767 8.171811 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182919 9.292703 1.975275 28 6 0 1.296060 9.724343 0.662982 29 6 0 0.330570 10.509345 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996886 11.854828 6.095011 33 1 0 0.828094 12.596881 3.501693 34 1 0 0.904310 7.985734 5.327961 35 1 0 -2.211720 8.974575 4.140779 36 1 0 -2.733752 7.069974 8.956136 37 1 0 -1.028805 6.769971 10.479510 38 1 0 0.624065 5.736985 11.975677 39 1 0 3.197536 4.971270 8.610951 40 1 0 1.519703 5.989011 7.105931 41 1 0 1.957298 8.680198 2.419937 42 1 0 0.453403 10.828069 -0.975823 43 1 0 -1.576001 11.482663 0.371976 44 1 0 -0.940584 11.085171 4.835911 45 1 0 -0.253854 10.109023 6.146632 46 1 0 -0.481169 6.499094 3.637257 47 1 0 -2.256680 6.513202 3.635053 48 1 0 -1.363560 7.424955 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884180 5.596081 2.841713 0.000000 6 N 5.924568 5.184270 6.195328 3.083105 1.348469 7 N 7.625232 5.329505 5.637041 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158731 10 C 7.206046 5.845280 6.167924 4.057588 2.080651 11 C 6.591861 4.021899 5.238920 3.800803 1.344810 12 C 4.083776 3.010823 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712788 3.807185 5.595714 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976123 5.916621 18 C 2.540814 6.345494 8.773193 4.072119 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159454 20 C 3.979954 7.629231 9.471604 4.749110 6.043878 21 C 4.695788 8.720705 10.828847 6.073245 7.042227 22 C 6.069737 9.945715 11.625146 6.959524 7.950936 23 C 6.759702 10.211077 11.205364 6.762101 7.992370 24 C 6.292600 9.302071 9.900018 5.603855 7.127828 25 C 4.977784 7.982723 8.962355 4.465685 6.104503 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146148 30 C 6.920197 2.342378 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920452 6.814233 4.782425 3.122707 33 H 6.776767 3.415758 5.039112 4.288974 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230738 35 H 2.842510 2.285095 6.224171 3.355001 4.112745 36 H 2.448122 7.241674 10.601075 6.039943 6.840447 37 H 4.419718 8.732430 11.359629 6.576995 7.296866 38 H 6.766780 10.808892 12.674562 7.981902 8.802140 39 H 7.118227 9.741418 9.737770 5.790557 7.452442 40 H 4.921528 7.361512 7.951015 3.613975 5.602384 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867517 4.503007 2.594726 5.988896 6.115131 43 H 7.361162 2.554501 4.507395 5.764526 5.439589 44 H 4.149060 2.310301 6.145746 3.358953 2.072497 45 H 3.492325 3.839079 6.765772 2.721350 2.042556 46 H 4.205333 4.649286 5.472426 2.619525 5.173622 47 H 3.462972 4.387731 6.570558 3.938630 5.954220 48 H 4.608686 3.469745 4.877629 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170175 11.255058 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941738 0.000000 11 C 2.201628 1.321097 5.659480 11.329787 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295085 4.407246 2.966601 10.004537 4.286286 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733300 6.923210 3.169513 10.357364 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976502 17 C 6.020389 8.031615 2.305366 7.756217 7.336376 18 C 5.232958 7.358981 1.377499 6.858758 6.538021 19 C 8.236740 10.379946 6.482613 1.162374 9.093425 20 C 5.620832 7.858186 2.461103 5.390008 6.842565 21 C 6.536862 8.789926 3.730632 4.829831 7.715283 22 C 7.260574 9.511196 4.874981 3.508204 8.330791 23 C 7.182160 9.390762 5.085883 2.591264 8.158192 24 C 6.356259 8.521664 4.248213 3.509325 7.333394 25 C 5.523095 7.716470 2.867575 4.831462 6.634404 26 C 4.024350 4.365370 4.423074 11.339434 4.652809 27 C 4.398198 4.471400 5.180075 11.507107 4.775511 28 C 5.483748 5.048001 6.529367 12.820884 5.623657 29 C 6.175340 5.506993 7.203678 13.910734 6.298132 30 C 5.915796 5.416901 6.684520 13.782180 6.205076 31 C 4.909005 4.866029 5.359354 12.562638 5.432111 32 H 2.100039 2.150098 6.347618 9.643251 1.081838 33 H 3.230380 2.148553 6.153833 12.274437 3.145358 34 H 3.243618 5.022882 1.912373 8.158651 4.380862 35 H 5.082662 6.126279 3.320697 10.941709 6.139025 36 H 6.889744 8.921500 3.349247 7.712526 8.190132 37 H 6.907971 9.116587 4.071853 5.633648 8.111568 38 H 8.093507 10.325616 5.833750 3.490123 9.132607 39 H 6.614037 8.664784 4.888197 3.492589 7.469670 40 H 5.108714 7.194881 2.520190 5.646024 6.196260 41 H 4.188013 4.537488 4.923207 10.699309 4.577867 42 H 7.123006 6.232878 8.277093 14.912509 7.123527 43 H 6.712357 6.088916 7.445593 14.694867 6.974696 44 H 3.258276 3.957386 4.081760 10.967694 4.116032 45 H 2.516940 4.185358 2.759497 9.211206 3.746530 46 H 5.632351 6.953055 2.986135 9.629652 6.658038 47 H 6.632450 7.913461 3.468438 10.538473 7.736457 48 H 6.078366 6.931865 4.176264 11.318945 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205953 4.782512 4.812234 3.912267 4.669648 18 C 6.666156 4.379557 4.264954 3.667700 4.343321 19 C 10.368310 8.960334 8.921265 8.914422 9.256569 20 C 7.381184 5.359485 5.277401 4.930074 5.474197 21 C 8.374839 6.405219 6.524110 6.142549 6.763521 22 C 9.253549 7.483991 7.589963 7.340137 7.878859 23 C 9.250483 7.671636 7.622062 7.537871 7.927690 24 C 8.360648 6.825195 6.589761 6.593711 6.867656 25 C 7.383501 5.626576 5.334341 5.232065 5.558027 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661768 28 C 4.380895 4.722032 3.806855 4.766991 4.654940 29 C 4.687502 5.081116 4.350621 5.121824 5.094371 30 C 4.356190 4.392498 3.848307 4.420305 4.635632 31 C 3.665468 3.108361 2.562036 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581275 4.861183 5.902127 34 H 4.384346 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125004 5.740465 5.871531 4.948570 5.669215 37 H 8.621398 6.561162 6.817629 6.309323 7.040837 38 H 10.093708 8.347111 8.552900 8.271613 8.857394 39 H 8.606926 7.280568 6.930179 7.069570 7.210350 40 H 6.829357 5.135990 4.615292 4.607070 4.786772 41 H 4.007823 3.822480 2.724038 3.860046 3.813594 42 H 5.519767 6.129056 5.434472 6.172759 6.058685 43 H 5.004205 5.073350 4.697584 5.095392 5.348913 44 H 2.722167 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063052 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511237 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540804 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573630 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482588 7.761153 32 H 6.761395 7.935451 7.048814 8.888705 7.142670 33 H 5.722141 7.618965 7.213460 11.283115 8.076527 34 H 2.428646 4.176598 3.161360 7.096287 3.773230 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939029 37 H 4.826118 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673442 3.406810 39 H 6.183016 5.881498 4.632037 2.674445 3.407197 40 H 3.778865 4.033092 2.685432 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774741 8.661645 13.617506 9.866469 44 H 3.378943 5.135208 5.003151 9.874855 6.123353 45 H 2.552589 3.919497 3.531090 8.120793 4.475396 46 H 2.763941 4.792919 4.183511 8.565963 5.078975 47 H 2.689584 4.480670 4.392886 9.428869 5.578469 48 H 3.434301 5.703892 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031572 9.072284 9.025013 7.915826 6.705346 27 C 8.696288 9.603543 9.356627 8.133937 7.049398 28 C 10.079073 10.986594 10.715479 9.471066 8.410973 29 C 10.840791 11.847963 11.703193 10.513516 9.372098 30 C 10.323634 11.430721 11.448785 10.353762 9.123386 31 C 8.969966 10.100852 10.180206 9.137463 7.875334 32 H 7.923994 8.372067 8.095477 7.325210 6.817619 33 H 9.097311 10.060790 10.115156 9.208458 8.151336 34 H 5.105036 5.998758 5.843250 4.725092 3.531852 35 H 6.800764 8.070044 8.397788 7.540981 6.166326 36 H 2.928439 4.248956 5.272061 5.286507 4.290295 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247982 9.040589 8.662397 7.387655 6.404429 42 H 11.918168 12.914332 12.740726 11.530514 10.411033 43 H 11.054342 12.213635 12.314750 11.265664 10.002667 44 H 7.090176 8.247381 8.557010 7.778491 6.542486 45 H 5.419025 6.518359 6.813483 6.092259 4.902035 46 H 6.434160 7.420866 7.299968 6.144545 4.914869 47 H 6.773736 7.929618 8.085240 7.122458 5.811286 48 H 7.826405 8.928556 8.928056 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395975 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608486 6.429647 7.194221 7.206761 33 H 3.141582 3.656972 4.065556 4.061784 3.593019 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336232 9.142095 10.511780 11.159781 10.518194 38 H 10.051651 10.628428 12.013645 12.845593 12.382250 39 H 8.137880 8.171025 9.453968 10.588979 10.571206 40 H 5.884048 6.111582 7.450792 8.461076 8.304389 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926232 4.982232 4.047946 45 H 3.459785 4.486749 5.711447 6.134564 5.430343 46 H 3.321328 3.651797 4.733612 5.439410 5.222374 47 H 4.004458 4.723487 5.636186 5.957631 5.403752 48 H 2.662977 3.187352 3.924475 4.233580 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471038 0.000000 33 H 3.095805 4.161393 0.000000 34 H 4.431598 5.012213 4.960215 0.000000 35 H 2.828394 7.117701 4.771792 3.478053 0.000000 36 H 7.849494 8.739700 8.543090 5.218981 5.204583 37 H 9.141262 8.386726 9.278517 5.635021 6.814622 38 H 11.036396 9.131602 10.904504 7.023356 8.939200 39 H 9.432221 7.372400 9.479911 5.012375 8.078920 40 H 7.115624 6.447186 7.558624 2.743499 5.623988 41 H 3.368800 5.267292 4.217310 3.169806 4.519809 42 H 3.389592 7.975412 4.828792 6.929638 6.059532 43 H 2.135646 7.996794 4.100766 6.553033 4.571490 44 H 2.804010 5.153283 2.682094 3.640364 2.560001 45 H 4.103359 4.595573 3.788898 2.553413 3.023849 46 H 4.246710 7.401177 6.238233 2.643508 3.062083 47 H 4.425516 8.584372 6.822372 3.876357 2.513193 48 H 3.063949 7.871555 5.722853 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305974 0.000000 38 H 4.708442 2.457144 0.000000 39 H 6.301103 4.958710 4.304702 0.000000 40 H 4.762733 4.299515 4.957833 2.473056 0.000000 41 H 8.204918 8.804686 10.087229 7.322772 5.421487 42 H 11.087156 12.242947 13.917241 11.564540 9.479885 43 H 9.721112 11.165623 13.133887 11.535407 9.225494 44 H 6.026069 7.104853 9.056902 8.291848 6.097282 45 H 4.824834 5.524821 7.339157 6.661941 4.586966 46 H 5.804352 6.869476 8.445804 6.372185 4.036752 47 H 5.371360 6.958462 8.858172 7.542253 5.155855 48 H 6.700584 8.106197 9.917871 8.081844 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982102 4.526419 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057779 4.762346 4.402298 47 H 4.891829 6.871885 5.983856 4.906838 4.821750 48 H 3.550198 5.130728 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828743197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000032 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3050 2477. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000109 0.000000177 0.000000077 2 9 0.000000200 0.000000832 0.000000483 3 9 -0.000000041 0.000000757 0.000000126 4 8 0.000000051 0.000000119 -0.000000263 5 7 0.000000211 -0.000000036 0.000000404 6 7 0.000000491 -0.000000378 0.000000624 7 7 0.000000399 -0.000000220 0.000000707 8 7 -0.000000080 -0.000000104 -0.000000120 9 7 -0.000000434 -0.000001667 -0.000000892 10 6 0.000000422 -0.000000382 0.000000393 11 6 0.000000657 0.000000211 0.000000705 12 6 0.000000324 -0.000000013 0.000000292 13 6 0.000000082 0.000000398 0.000000203 14 6 0.000000008 0.000000384 -0.000000040 15 6 -0.000000269 0.000000585 -0.000000197 16 6 -0.000000133 0.000000182 -0.000000122 17 6 -0.000000009 -0.000000082 -0.000000307 18 6 -0.000000281 -0.000000338 -0.000000058 19 6 -0.000000374 -0.000001481 -0.000000766 20 6 -0.000000261 -0.000000513 -0.000000412 21 6 -0.000000198 -0.000000805 -0.000000454 22 6 -0.000000161 -0.000001080 -0.000000556 23 6 -0.000000384 -0.000001117 -0.000000590 24 6 -0.000000394 -0.000000934 -0.000000658 25 6 -0.000000248 -0.000000653 -0.000000481 26 6 0.000000101 0.000000520 0.000000273 27 6 0.000000147 0.000000492 0.000000020 28 6 -0.000000047 0.000000828 0.000000156 29 6 0.000000181 0.000000987 0.000000423 30 6 0.000000280 0.000000998 0.000000427 31 6 0.000000078 0.000000905 0.000000238 32 1 0.000000451 -0.000000631 0.000000525 33 1 0.000000500 0.000000300 0.000000777 34 1 -0.000000158 -0.000000125 0.000000104 35 1 0.000000026 0.000000641 0.000000149 36 1 -0.000000057 -0.000000225 -0.000000243 37 1 -0.000000101 -0.000000729 -0.000000294 38 1 -0.000000215 -0.000001239 -0.000000530 39 1 -0.000000413 -0.000000996 -0.000000723 40 1 -0.000000318 -0.000000495 -0.000000517 41 1 -0.000000046 0.000000335 0.000000021 42 1 0.000000161 0.000001171 0.000000467 43 1 0.000000288 0.000001201 0.000000615 44 1 0.000000315 0.000000293 0.000000481 45 1 0.000000209 -0.000000030 0.000000382 46 1 -0.000000298 0.000000457 -0.000000354 47 1 -0.000000331 0.000000684 -0.000000318 48 1 -0.000000222 0.000000816 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000049 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= 1.00D-11 DEPred=-8.99D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00194 0.00295 0.00325 0.00403 0.00744 Eigenvalues --- 0.00952 0.00969 0.01157 0.01372 0.01637 Eigenvalues --- 0.01804 0.01906 0.02048 0.02076 0.02079 Eigenvalues --- 0.02139 0.02148 0.02172 0.02185 0.02192 Eigenvalues --- 0.02197 0.02211 0.02218 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02411 Eigenvalues --- 0.02453 0.02499 0.03170 0.04570 0.04718 Eigenvalues --- 0.04875 0.05028 0.05402 0.05544 0.05600 Eigenvalues --- 0.05671 0.05911 0.06473 0.06707 0.07101 Eigenvalues --- 0.07406 0.08523 0.08607 0.09763 0.12674 Eigenvalues --- 0.14951 0.15441 0.15764 0.15887 0.15954 Eigenvalues --- 0.15978 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16019 0.16046 0.16142 0.16816 0.18217 Eigenvalues --- 0.18961 0.19378 0.20602 0.21898 0.22173 Eigenvalues --- 0.22252 0.22906 0.23136 0.23395 0.23906 Eigenvalues --- 0.24326 0.24554 0.24797 0.24937 0.24997 Eigenvalues --- 0.25103 0.25125 0.25766 0.26029 0.26740 Eigenvalues --- 0.27498 0.28507 0.29510 0.29803 0.30726 Eigenvalues --- 0.32357 0.33356 0.34456 0.34499 0.34557 Eigenvalues --- 0.34692 0.34736 0.34820 0.34943 0.35336 Eigenvalues --- 0.35419 0.35463 0.35476 0.35490 0.35498 Eigenvalues --- 0.35662 0.35871 0.35977 0.36543 0.36861 Eigenvalues --- 0.39934 0.40610 0.41023 0.41875 0.42429 Eigenvalues --- 0.42955 0.44290 0.45502 0.45868 0.46730 Eigenvalues --- 0.46882 0.46970 0.47485 0.47711 0.47834 Eigenvalues --- 0.48092 0.48263 0.49161 0.51452 0.52324 Eigenvalues --- 0.52674 0.54110 0.54443 0.56572 0.59547 Eigenvalues --- 0.63057 0.68260 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.52339607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93966728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 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1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.220080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382601 9.366916 -0.039968 4 8 0 1.081472 8.427444 4.474812 5 7 0 1.112728 11.201108 5.092208 6 7 0 2.117577 10.929016 5.949305 7 7 0 2.699223 12.613276 4.557543 8 7 0 -0.488850 7.381085 6.490148 9 7 0 3.764181 4.213636 11.972959 10 6 0 3.042219 11.800593 5.588986 11 6 0 1.476779 12.202170 4.271323 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055619 9.193675 4.182002 14 6 0 -1.352210 8.341258 4.377538 15 6 0 -1.363538 7.116941 3.455190 16 6 0 -1.474794 7.893210 5.807157 17 6 0 -2.183719 7.277523 8.049444 18 6 0 -0.864189 7.032599 7.768890 19 6 0 2.979995 4.694079 11.262085 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114981 6.362637 10.059542 22 6 0 0.815619 5.789154 10.909370 23 6 0 2.015262 5.284083 10.388636 24 6 0 2.268879 5.361895 9.013071 25 6 0 1.328590 5.934726 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292708 1.975278 28 6 0 1.296068 9.724355 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899099 10.438702 2.107758 32 1 0 3.996889 11.854827 6.094989 33 1 0 0.828059 12.596903 3.501724 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974567 4.140774 36 1 0 -2.733751 7.069971 8.956132 37 1 0 -1.028772 6.770045 10.479514 38 1 0 0.624097 5.737062 11.975686 39 1 0 3.197503 4.971199 8.610944 40 1 0 1.519670 5.988938 7.105920 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453413 10.828088 -0.975815 43 1 0 -1.575996 11.482671 0.371982 44 1 0 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6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773195 4.072118 5.333788 19 C 8.183771 11.568648 12.244537 7.975555 9.159448 20 C 3.979954 7.629227 9.471605 4.749108 6.043873 21 C 4.695788 8.720688 10.828836 6.073231 7.042192 22 C 6.069738 9.945700 11.625137 6.959511 7.950905 23 C 6.759701 10.211073 11.205366 6.762100 7.992364 24 C 6.292598 9.302079 9.900032 5.603867 7.127851 25 C 4.977783 7.982732 8.962370 4.465699 6.104530 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146141 30 C 6.920196 2.342378 3.607361 4.795110 4.708990 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991431 6.920443 6.814200 4.782424 3.122707 33 H 6.776751 3.415747 5.039146 4.288998 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285095 6.224171 3.355001 4.112743 36 H 2.448123 7.241670 10.601077 6.039941 6.840439 37 H 4.419719 8.732401 11.359608 6.576971 7.296808 38 H 6.766781 10.808869 12.674546 7.981883 8.802092 39 H 7.118225 9.741435 9.737795 5.790579 7.452486 40 H 4.921525 7.361534 7.951044 3.614009 5.602441 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115124 43 H 7.361160 2.554501 4.507395 5.764526 5.439582 44 H 4.149047 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839084 6.765770 2.721349 2.042557 46 H 4.205337 4.649288 5.472432 2.619523 5.173624 47 H 3.462978 4.387733 6.570563 3.938628 5.954221 48 H 4.608689 3.469748 4.877634 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435515 6.424531 0.000000 9 N 9.170171 11.255065 7.627727 0.000000 10 C 1.320773 1.357193 5.728228 9.941743 0.000000 11 C 2.201628 1.321097 5.659483 11.329788 2.085210 12 C 2.430540 3.599550 3.369459 10.036990 3.469098 13 C 3.295079 4.407250 2.966600 10.004533 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722379 15 C 5.733296 6.923215 3.169514 10.357367 6.774982 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020393 8.031610 2.305366 7.756216 7.336379 18 C 5.232962 7.358982 1.377499 6.858757 6.538026 19 C 8.236737 10.379952 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390008 6.842569 21 C 6.536833 8.789893 3.730628 4.829831 7.715255 22 C 7.260546 9.511168 4.874978 3.508204 8.330765 23 C 7.182158 9.390767 5.085882 2.591265 8.158197 24 C 6.356288 8.521705 4.248216 3.509325 7.333434 25 C 5.523128 7.716512 2.867579 4.831462 6.634447 26 C 4.024337 4.365369 4.423074 11.339431 4.652798 27 C 4.398178 4.471401 5.180076 11.507106 4.775495 28 C 5.483725 5.047998 6.529369 12.820884 5.623636 29 C 6.175319 5.506982 7.203679 13.910733 6.298110 30 C 5.915781 5.416888 6.684520 13.782177 6.205057 31 C 4.908994 4.866019 5.359353 12.562635 5.432098 32 H 2.100039 2.150098 6.347627 9.643261 1.081838 33 H 3.230380 2.148552 6.153835 12.274437 3.145358 34 H 3.243616 5.022895 1.912373 8.158648 4.380868 35 H 5.082662 6.126275 3.320696 10.941708 6.139023 36 H 6.889748 8.921492 3.349247 7.712523 8.190134 37 H 6.907919 9.116526 4.071846 5.633649 8.111514 38 H 8.093463 10.325566 5.833746 3.490123 9.132561 39 H 6.614087 8.664853 4.888202 3.492588 7.469737 40 H 5.108779 7.194958 2.520198 5.646024 6.196336 41 H 4.187992 4.537496 4.923209 10.699309 4.577853 42 H 7.122984 6.232865 8.277094 14.912508 7.123503 43 H 6.712343 6.088899 7.445593 14.694864 6.974677 44 H 3.258280 3.957382 4.081751 10.967679 4.116032 45 H 2.516947 4.185358 2.759491 9.211190 3.746534 46 H 5.632346 6.953064 2.986136 9.629657 6.658038 47 H 6.632449 7.913465 3.468440 10.538479 7.736457 48 H 6.078359 6.931868 4.176265 11.318948 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377464 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519205 1.503191 2.479257 17 C 7.205942 4.782501 4.812231 3.912268 4.669652 18 C 6.666152 4.379548 4.264951 3.667700 4.343324 19 C 10.368310 8.960322 8.921261 8.914421 9.256573 20 C 7.381180 5.359474 5.277397 4.930074 5.474200 21 C 8.374804 6.405185 6.524092 6.142544 6.763529 22 C 9.253518 7.483960 7.589948 7.340133 7.878867 23 C 9.250482 7.671625 7.622058 7.537870 7.927693 24 C 8.360680 6.825205 6.589770 6.593714 6.867655 25 C 7.383535 5.626590 5.334352 5.232069 5.558024 26 C 3.298781 2.514298 1.523581 2.534667 2.995185 27 C 3.717949 3.581827 2.532475 3.619809 3.661772 28 C 4.380903 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081116 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581288 4.861186 5.902139 34 H 4.384359 2.658528 1.921932 2.474185 3.066787 35 H 4.903008 2.737001 2.167596 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621335 6.561110 6.817600 6.309314 7.040847 38 H 10.093657 8.347069 8.552877 8.271607 8.857404 39 H 8.606982 7.280593 6.930197 7.069576 7.210346 40 H 6.829424 5.136027 4.615320 4.607079 4.786764 41 H 4.007840 3.822479 2.724037 3.860047 3.813597 42 H 5.519767 6.129056 5.434472 6.172761 6.058690 43 H 5.004196 5.073351 4.697584 5.095394 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573632 8.983751 8.546845 12.902634 9.541017 30 C 5.868765 8.213549 7.959216 12.722953 9.089300 31 C 4.527306 6.851783 6.606903 11.482585 7.761151 32 H 6.761402 7.935459 7.048823 8.888715 7.142679 33 H 5.722139 7.618948 7.213452 11.283114 8.076521 34 H 2.428647 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591613 2.151519 41 H 4.885888 7.127897 6.267911 9.752879 6.897268 42 H 7.638075 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774738 8.661643 13.617503 9.866466 44 H 3.378934 5.135191 5.003137 9.874840 6.123338 45 H 2.552588 3.919487 3.531078 8.120778 4.475382 46 H 2.763942 4.792924 4.183515 8.565967 5.078979 47 H 2.689585 4.480678 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031556 9.072270 9.025011 7.915836 6.705358 27 C 8.696275 9.603531 9.356626 8.133949 7.049412 28 C 10.079060 10.986583 10.715479 9.471078 8.410987 29 C 10.840778 11.847951 11.703192 10.513528 9.372111 30 C 10.323618 11.430707 11.448782 10.353773 9.123398 31 C 8.969950 10.100838 10.180203 9.137472 7.875345 32 H 7.923970 8.372044 8.095487 7.325256 6.817667 33 H 9.097273 10.060756 10.115154 9.208488 8.151367 34 H 5.105022 5.998746 5.843247 4.725102 3.531866 35 H 6.800758 8.070039 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662397 7.387669 6.404443 42 H 11.918155 12.914320 12.740726 11.530526 10.411045 43 H 11.054327 12.213620 12.314747 11.265673 10.002677 44 H 7.090138 8.247346 8.556995 7.778497 6.542495 45 H 5.418986 6.518323 6.813467 6.092265 4.902046 46 H 6.434170 7.420876 7.299972 6.144543 4.914866 47 H 6.773752 7.929633 8.085246 7.122453 5.811280 48 H 7.826410 8.928562 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608464 6.429618 7.194192 7.206738 33 H 3.141600 3.657003 4.065587 4.061804 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336206 9.142072 10.511757 11.159757 10.518167 38 H 10.051630 10.628409 12.013627 12.845573 12.382228 39 H 8.137901 8.171048 9.453992 10.589001 10.571226 40 H 5.884075 6.111611 7.450821 8.461102 8.304414 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187355 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012217 4.960232 0.000000 35 H 2.828394 7.117700 4.771786 3.478053 0.000000 36 H 7.849492 8.739708 8.543070 5.218980 5.204583 37 H 9.141234 8.386676 9.278451 5.634999 6.814610 38 H 11.036374 9.131559 10.904451 7.023339 8.939192 39 H 9.432240 7.372474 9.479966 5.012394 8.078927 40 H 7.115649 6.447266 7.558687 2.743533 5.623997 41 H 3.368800 5.267271 4.217344 3.169807 4.519809 42 H 3.389592 7.975380 4.828811 6.929638 6.059533 43 H 2.135645 7.996772 4.100765 6.553034 4.571490 44 H 2.804013 5.153284 2.682083 3.640361 2.559997 45 H 4.103362 4.595578 3.788893 2.553409 3.023853 46 H 4.246713 7.401174 6.238251 2.643507 3.062083 47 H 4.425519 8.584372 6.822380 3.876358 2.513193 48 H 3.063953 7.871548 5.722868 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305993 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804665 10.087212 7.322797 5.421518 42 H 11.087156 12.242922 13.917221 11.564562 9.479911 43 H 9.721109 11.165595 13.133865 11.535426 9.225518 44 H 6.026052 7.104796 9.056856 8.291869 6.097313 45 H 4.824823 5.524763 7.339110 6.661962 4.587001 46 H 5.804358 6.869489 8.445817 6.372179 4.036740 47 H 5.371369 6.958486 8.858193 7.542242 5.155835 48 H 6.700589 8.106204 9.917878 8.081842 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394844 6.057783 4.762342 4.402297 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550200 5.130734 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829542392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000034 0.000003 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3163 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000016 0.000000213 -0.000000025 2 9 0.000000277 0.000000799 0.000000492 3 9 -0.000000004 0.000000739 0.000000097 4 8 -0.000000035 0.000000052 0.000000024 5 7 0.000000348 -0.000000098 0.000000509 6 7 0.000000293 -0.000000268 0.000000385 7 7 0.000000650 -0.000000194 0.000000775 8 7 -0.000000112 -0.000000082 -0.000000292 9 7 -0.000000459 -0.000001681 -0.000000907 10 6 0.000000470 -0.000000359 0.000000519 11 6 0.000000430 0.000000047 0.000000640 12 6 0.000000220 0.000000178 0.000000367 13 6 0.000000036 0.000000281 0.000000084 14 6 -0.000000071 0.000000390 -0.000000013 15 6 -0.000000218 0.000000644 -0.000000220 16 6 -0.000000074 0.000000228 -0.000000009 17 6 -0.000000206 -0.000000144 -0.000000108 18 6 -0.000000101 -0.000000208 -0.000000327 19 6 -0.000000358 -0.000001438 -0.000000746 20 6 -0.000000161 -0.000000618 -0.000000380 21 6 -0.000000190 -0.000000777 -0.000000361 22 6 -0.000000301 -0.000001089 -0.000000518 23 6 -0.000000279 -0.000001179 -0.000000658 24 6 -0.000000323 -0.000000909 -0.000000616 25 6 -0.000000341 -0.000000622 -0.000000539 26 6 0.000000075 0.000000549 0.000000191 27 6 -0.000000029 0.000000546 0.000000174 28 6 0.000000075 0.000000740 0.000000222 29 6 0.000000148 0.000001010 0.000000346 30 6 0.000000182 0.000001033 0.000000486 31 6 0.000000216 0.000000745 0.000000452 32 1 0.000000457 -0.000000623 0.000000533 33 1 0.000000490 0.000000308 0.000000711 34 1 -0.000000042 -0.000000060 -0.000000150 35 1 0.000000023 0.000000583 0.000000141 36 1 -0.000000153 -0.000000242 -0.000000182 37 1 -0.000000130 -0.000000767 -0.000000294 38 1 -0.000000235 -0.000001262 -0.000000518 39 1 -0.000000406 -0.000000973 -0.000000742 40 1 -0.000000298 -0.000000455 -0.000000496 41 1 -0.000000062 0.000000352 -0.000000020 42 1 0.000000160 0.000001191 0.000000408 43 1 0.000000277 0.000001218 0.000000586 44 1 0.000000347 0.000000310 0.000000526 45 1 0.000000260 -0.000000064 0.000000285 46 1 -0.000000330 0.000000455 -0.000000358 47 1 -0.000000312 0.000000703 -0.000000309 48 1 -0.000000221 0.000000801 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001681 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000030 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= -9.55D-12 DEPred=-1.22D-11 R= 7.83D-01 Trust test= 7.83D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00193 0.00306 0.00325 0.00404 0.00737 Eigenvalues --- 0.00948 0.00968 0.01149 0.01377 0.01637 Eigenvalues --- 0.01804 0.01905 0.02047 0.02076 0.02079 Eigenvalues --- 0.02139 0.02148 0.02171 0.02185 0.02193 Eigenvalues --- 0.02197 0.02211 0.02218 0.02228 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02295 0.02407 Eigenvalues --- 0.02455 0.02499 0.03166 0.04571 0.04718 Eigenvalues --- 0.04843 0.05029 0.05409 0.05545 0.05599 Eigenvalues --- 0.05683 0.05896 0.06470 0.06707 0.07107 Eigenvalues --- 0.07404 0.08523 0.08603 0.09766 0.12680 Eigenvalues --- 0.14985 0.15441 0.15744 0.15877 0.15954 Eigenvalues --- 0.15977 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16019 0.16046 0.16145 0.16823 0.18178 Eigenvalues --- 0.18936 0.19377 0.20617 0.21877 0.22167 Eigenvalues --- 0.22216 0.22905 0.23134 0.23396 0.23910 Eigenvalues --- 0.24331 0.24550 0.24800 0.24933 0.24997 Eigenvalues --- 0.25104 0.25131 0.25766 0.26015 0.26755 Eigenvalues --- 0.27504 0.28526 0.29512 0.29821 0.30735 Eigenvalues --- 0.32374 0.33361 0.34456 0.34500 0.34558 Eigenvalues --- 0.34690 0.34736 0.34820 0.34952 0.35336 Eigenvalues --- 0.35419 0.35463 0.35476 0.35490 0.35497 Eigenvalues --- 0.35662 0.35875 0.35975 0.36540 0.36848 Eigenvalues --- 0.39921 0.40616 0.41011 0.41881 0.42427 Eigenvalues --- 0.42974 0.44245 0.45504 0.45869 0.46738 Eigenvalues --- 0.46891 0.46971 0.47477 0.47716 0.47797 Eigenvalues --- 0.48093 0.48249 0.49180 0.51365 0.52299 Eigenvalues --- 0.52728 0.54106 0.54428 0.56584 0.59556 Eigenvalues --- 0.63067 0.68219 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.56997437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92577865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.094652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999296 10.813152 2.800567 3 9 0 2.382593 9.366903 -0.039972 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112732 11.201109 5.092206 6 7 0 2.117572 10.929023 5.949316 7 7 0 2.699240 12.613263 4.557539 8 7 0 -0.488849 7.381092 6.490151 9 7 0 3.764183 4.213634 11.972956 10 6 0 3.042222 11.800591 5.588995 11 6 0 1.476797 12.202160 4.271312 12 6 0 -0.110675 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807161 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979997 4.694078 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114994 6.362609 10.059539 22 6 0 0.815607 5.789125 10.909366 23 6 0 2.015264 5.284083 10.388635 24 6 0 2.268893 5.361924 9.013074 25 6 0 1.328602 5.934755 8.171809 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724346 0.662984 29 6 0 0.330573 10.509349 0.053108 30 6 0 -0.787961 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996887 11.854825 6.095006 33 1 0 0.828086 12.596886 3.501702 34 1 0 0.904310 7.985732 5.327960 35 1 0 -2.211720 8.974573 4.140777 36 1 0 -2.733753 7.069970 8.956133 37 1 0 -1.028795 6.769993 10.479511 38 1 0 0.624075 5.737010 11.975680 39 1 0 3.197527 4.971250 8.610948 40 1 0 1.519693 5.988989 7.105927 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453406 10.828076 -0.975820 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940586 11.085167 4.835913 45 1 0 -0.253853 10.109018 6.146634 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635049 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884179 5.596080 2.841714 0.000000 6 N 5.924571 5.184269 6.195322 3.083104 1.348469 7 N 7.625231 5.329502 5.637040 4.488324 2.190217 8 N 2.553774 5.260562 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144406 9.009735 10.158726 10 C 7.206047 5.845278 6.167917 4.057589 2.080651 11 C 6.591859 4.021897 5.238922 3.800807 1.344810 12 C 4.083775 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712788 3.807185 5.595715 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976123 5.916620 18 C 2.540814 6.345493 8.773193 4.072118 5.333790 19 C 8.183772 11.568650 12.244534 7.975555 9.159449 20 C 3.979954 7.629230 9.471604 4.749109 6.043875 21 C 4.695788 8.720700 10.828843 6.073241 7.042215 22 C 6.069737 9.945710 11.625143 6.959519 7.950925 23 C 6.759702 10.211075 11.205364 6.762100 7.992366 24 C 6.292599 9.302073 9.900021 5.603858 7.127833 25 C 4.977784 7.982725 8.962359 4.465688 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991426 6.920450 6.814224 4.782424 3.122707 33 H 6.776764 3.415755 5.039120 4.288980 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039943 6.840445 37 H 4.419718 8.732421 11.359622 6.576988 7.296847 38 H 6.766780 10.808884 12.674557 7.981896 8.802123 39 H 7.118227 9.741422 9.737777 5.790562 7.452453 40 H 4.921527 7.361518 7.951023 3.613984 5.602400 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149058 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721350 2.042556 46 H 4.205334 4.649287 5.472427 2.619524 5.173622 47 H 3.462972 4.387731 6.570559 3.938629 5.954220 48 H 4.608686 3.469746 4.877630 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424525 0.000000 9 N 9.170170 11.255056 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941735 0.000000 11 C 2.201628 1.321097 5.659480 11.329784 2.085211 12 C 2.430539 3.599551 3.369462 10.036997 3.469098 13 C 3.295083 4.407247 2.966600 10.004535 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169514 10.357365 6.774982 16 C 4.705466 6.423623 1.304161 8.888376 5.976504 17 C 6.020391 8.031614 2.305366 7.756217 7.336377 18 C 5.232958 7.358980 1.377499 6.858758 6.538021 19 C 8.236736 10.379943 6.482613 1.162374 9.093422 20 C 5.620830 7.858185 2.461103 5.390008 6.842564 21 C 6.536851 8.789914 3.730631 4.829831 7.715272 22 C 7.260562 9.511185 4.874980 3.508204 8.330780 23 C 7.182156 9.390760 5.085882 2.591264 8.158190 24 C 6.356265 8.521673 4.248214 3.509325 7.333402 25 C 5.523103 7.716480 2.867576 4.831462 6.634414 26 C 4.024347 4.365369 4.423073 11.339432 4.652806 27 C 4.398193 4.471400 5.180075 11.507105 4.775506 28 C 5.483742 5.048000 6.529368 12.820883 5.623651 29 C 6.175335 5.506990 7.203678 13.910733 6.298126 30 C 5.915792 5.416897 6.684520 13.782178 6.205071 31 C 4.909003 4.866026 5.359353 12.562636 5.432108 32 H 2.100039 2.150098 6.347619 9.643249 1.081838 33 H 3.230380 2.148553 6.153833 12.274434 3.145358 34 H 3.243617 5.022884 1.912373 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139024 36 H 6.889745 8.921499 3.349247 7.712525 8.190133 37 H 6.907954 9.116567 4.071851 5.633648 8.111550 38 H 8.093491 10.325598 5.833749 3.490123 9.132590 39 H 6.614049 8.664801 4.888198 3.492589 7.469686 40 H 5.108732 7.194902 2.520193 5.646024 6.196280 41 H 4.188008 4.537489 4.923207 10.699308 4.577863 42 H 7.123001 6.232874 8.277093 14.912507 7.123521 43 H 6.712353 6.088911 7.445593 14.694865 6.974691 44 H 3.258277 3.957385 4.081757 10.967688 4.116032 45 H 2.516942 4.185358 2.759495 9.211200 3.746531 46 H 5.632350 6.953057 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468439 10.538476 7.736456 48 H 6.078364 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782509 4.812233 3.912267 4.669649 18 C 6.666154 4.379554 4.264953 3.667700 4.343322 19 C 10.368307 8.960329 8.921263 8.914421 9.256571 20 C 7.381181 5.359481 5.277399 4.930074 5.474198 21 C 8.374827 6.405208 6.524104 6.142547 6.763524 22 C 9.253538 7.483981 7.589958 7.340136 7.878862 23 C 9.250480 7.671632 7.622060 7.537870 7.927691 24 C 8.360655 6.825197 6.589763 6.593711 6.867656 25 C 7.383509 5.626580 5.334344 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717939 3.581828 2.532475 3.619808 3.661769 28 C 4.380897 4.722032 3.806855 4.766992 4.654941 29 C 4.687503 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581278 4.861184 5.902129 34 H 4.384349 2.658530 1.921933 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154114 36 H 8.125002 5.740463 5.871530 4.948571 5.669216 37 H 8.621378 6.561146 6.817620 6.309320 7.040840 38 H 10.093690 8.347097 8.552892 8.271611 8.857398 39 H 8.606939 7.280574 6.930183 7.069572 7.210349 40 H 6.829376 5.136000 4.615300 4.607073 4.786770 41 H 4.007827 3.822480 2.724038 3.860046 3.813594 42 H 5.519767 6.129056 5.434472 6.172760 6.058686 43 H 5.004202 5.073350 4.697584 5.095393 5.348914 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063055 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862243 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284734 6.757688 27 C 4.868814 7.231235 6.547115 10.517682 7.363234 28 C 6.123172 8.523829 7.899754 11.852432 8.742905 29 C 6.573631 8.983752 8.546845 12.902634 9.541018 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935454 7.048815 8.888703 7.142670 33 H 5.722140 7.618961 7.213457 11.283112 8.076524 34 H 2.428647 4.176598 3.161359 7.096286 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623496 13.920339 10.611524 43 H 6.514261 8.774740 8.661645 13.617504 9.866468 44 H 3.378941 5.135204 5.003147 9.874849 6.123348 45 H 2.552589 3.919495 3.531086 8.120787 4.475391 46 H 2.763941 4.792920 4.183512 8.565965 5.078976 47 H 2.689584 4.480672 4.392888 9.428872 5.578471 48 H 3.434301 5.703893 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031567 9.072279 9.025012 7.915828 6.705349 27 C 8.696284 9.603539 9.356626 8.133940 7.049402 28 C 10.079068 10.986590 10.715478 9.471069 8.410976 29 C 10.840787 11.847959 11.703192 10.513519 9.372102 30 C 10.323629 11.430716 11.448783 10.353765 9.123389 31 C 8.969961 10.100847 10.180204 9.137465 7.875337 32 H 7.923984 8.372056 8.095476 7.325220 6.817630 33 H 9.097299 10.060778 10.115153 9.208465 8.151344 34 H 5.105031 5.998753 5.843248 4.725094 3.531856 35 H 6.800762 8.070043 8.397787 7.540982 6.166327 36 H 2.928441 4.248958 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247978 9.040585 8.662396 7.387658 6.404432 42 H 11.918164 12.914328 12.740725 11.530516 10.411036 43 H 11.054337 12.213630 12.314748 11.265666 10.002669 44 H 7.090164 8.247369 8.557005 7.778492 6.542488 45 H 5.419012 6.518347 6.813477 6.092260 4.902038 46 H 6.434163 7.420869 7.299970 6.144545 4.914868 47 H 6.773741 7.929623 8.085242 7.122457 5.811285 48 H 7.826407 8.928558 8.928058 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623593 5.608480 6.429640 7.194213 7.206755 33 H 3.141586 3.656980 4.065563 4.061789 3.593021 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336224 9.142088 10.511773 11.159774 10.518186 38 H 10.051644 10.628422 12.013639 12.845586 12.382243 39 H 8.137885 8.171031 9.453974 10.588985 10.571211 40 H 5.884056 6.111590 7.450800 8.461083 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187352 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471033 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012213 4.960219 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739703 8.543086 5.218981 5.204583 37 H 9.141253 8.386708 9.278497 5.635014 6.814618 38 H 11.036389 9.131585 10.904486 7.023350 8.939197 39 H 9.432226 7.372417 9.479924 5.012380 8.078922 40 H 7.115631 6.447207 7.558641 2.743509 5.623990 41 H 3.368800 5.267286 4.217319 3.169806 4.519809 42 H 3.389592 7.975403 4.828796 6.929638 6.059532 43 H 2.135646 7.996788 4.100766 6.553034 4.571490 44 H 2.804011 5.153283 2.682091 3.640364 2.560000 45 H 4.103360 4.595574 3.788897 2.553412 3.023850 46 H 4.246710 7.401175 6.238237 2.643508 3.062083 47 H 4.425516 8.584372 6.822374 3.876357 2.513193 48 H 3.063950 7.871553 5.722857 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305980 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804679 10.087223 7.322778 5.421495 42 H 11.087156 12.242939 13.917235 11.564546 9.479892 43 H 9.721111 11.165614 13.133880 11.535412 9.225501 44 H 6.026065 7.104836 9.056887 8.291853 6.097291 45 H 4.824832 5.524803 7.339141 6.661946 4.586976 46 H 5.804353 6.869480 8.445808 6.372184 4.036749 47 H 5.371362 6.958469 8.858179 7.542251 5.155849 48 H 6.700585 8.106199 9.917873 8.081844 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982102 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983857 4.906837 4.821750 48 H 3.550198 5.130730 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829537028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000023 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3630 145. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2403 568. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000074 0.000000212 0.000000017 2 9 0.000000229 0.000000822 0.000000475 3 9 -0.000000030 0.000000754 0.000000118 4 8 0.000000005 0.000000115 -0.000000160 5 7 0.000000299 0.000000007 0.000000414 6 7 0.000000426 -0.000000402 0.000000532 7 7 0.000000423 -0.000000184 0.000000701 8 7 -0.000000104 -0.000000080 -0.000000112 9 7 -0.000000462 -0.000001656 -0.000000915 10 6 0.000000441 -0.000000388 0.000000459 11 6 0.000000559 0.000000147 0.000000680 12 6 0.000000304 0.000000051 0.000000330 13 6 0.000000091 0.000000347 0.000000181 14 6 -0.000000017 0.000000401 -0.000000009 15 6 -0.000000263 0.000000582 -0.000000204 16 6 -0.000000162 0.000000169 -0.000000142 17 6 -0.000000014 -0.000000099 -0.000000262 18 6 -0.000000215 -0.000000360 -0.000000099 19 6 -0.000000182 -0.000001589 -0.000000591 20 6 -0.000000230 -0.000000533 -0.000000386 21 6 -0.000000202 -0.000000779 -0.000000513 22 6 -0.000000328 -0.000001011 -0.000000490 23 6 -0.000000429 -0.000001088 -0.000000679 24 6 -0.000000368 -0.000000925 -0.000000815 25 6 -0.000000323 -0.000000628 -0.000000480 26 6 0.000000101 0.000000535 0.000000242 27 6 0.000000098 0.000000510 0.000000063 28 6 0.000000003 0.000000794 0.000000174 29 6 0.000000158 0.000001001 0.000000399 30 6 0.000000248 0.000001009 0.000000444 31 6 0.000000111 0.000000863 0.000000306 32 1 0.000000473 -0.000000630 0.000000536 33 1 0.000000514 0.000000295 0.000000785 34 1 -0.000000135 -0.000000081 -0.000000001 35 1 0.000000033 0.000000619 0.000000151 36 1 -0.000000075 -0.000000224 -0.000000220 37 1 -0.000000092 -0.000000732 -0.000000287 38 1 -0.000000198 -0.000001246 -0.000000496 39 1 -0.000000390 -0.000001017 -0.000000715 40 1 -0.000000311 -0.000000504 -0.000000495 41 1 -0.000000051 0.000000341 0.000000008 42 1 0.000000163 0.000001178 0.000000449 43 1 0.000000286 0.000001205 0.000000608 44 1 0.000000331 0.000000280 0.000000492 45 1 0.000000217 -0.000000036 0.000000352 46 1 -0.000000310 0.000000455 -0.000000358 47 1 -0.000000325 0.000000687 -0.000000319 48 1 -0.000000223 0.000000809 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000047 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -2.91D-11 DEPred=-6.09D-12 R= 4.78D+00 Trust test= 4.78D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00292 0.00326 0.00404 0.00752 Eigenvalues --- 0.00956 0.00964 0.01148 0.01371 0.01637 Eigenvalues --- 0.01804 0.01908 0.02049 0.02076 0.02079 Eigenvalues --- 0.02139 0.02149 0.02172 0.02185 0.02193 Eigenvalues --- 0.02197 0.02211 0.02218 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02411 Eigenvalues --- 0.02454 0.02499 0.03173 0.04571 0.04718 Eigenvalues --- 0.04901 0.05025 0.05402 0.05543 0.05601 Eigenvalues --- 0.05667 0.05926 0.06498 0.06711 0.07103 Eigenvalues --- 0.07407 0.08525 0.08597 0.09767 0.12669 Eigenvalues --- 0.14943 0.15443 0.15765 0.15888 0.15954 Eigenvalues --- 0.15977 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16019 0.16046 0.16145 0.16818 0.18263 Eigenvalues --- 0.18958 0.19356 0.20574 0.21917 0.22180 Eigenvalues --- 0.22276 0.22902 0.23135 0.23396 0.23906 Eigenvalues --- 0.24325 0.24559 0.24802 0.24934 0.24997 Eigenvalues --- 0.25101 0.25136 0.25764 0.26056 0.26734 Eigenvalues --- 0.27486 0.28527 0.29508 0.29790 0.30725 Eigenvalues --- 0.32360 0.33363 0.34456 0.34500 0.34557 Eigenvalues --- 0.34692 0.34742 0.34821 0.34955 0.35336 Eigenvalues --- 0.35419 0.35463 0.35477 0.35490 0.35497 Eigenvalues --- 0.35662 0.35873 0.35978 0.36540 0.36860 Eigenvalues --- 0.39932 0.40622 0.41104 0.41914 0.42426 Eigenvalues --- 0.42952 0.44319 0.45504 0.45787 0.46720 Eigenvalues --- 0.46902 0.46971 0.47488 0.47714 0.47814 Eigenvalues --- 0.48093 0.48238 0.49166 0.51441 0.52341 Eigenvalues --- 0.52663 0.54104 0.54442 0.56582 0.59531 Eigenvalues --- 0.62953 0.68239 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.26082655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93790305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 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3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000029 0.000004 NO Predicted change in Energy=-1.681328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975536 6.693350 2 9 0 -1.999295 10.813146 2.800568 3 9 0 2.382606 9.366923 -0.039966 4 8 0 1.081474 8.427443 4.474812 5 7 0 1.112724 11.201109 5.092208 6 7 0 2.117578 10.929015 5.949298 7 7 0 2.699210 12.613289 4.557547 8 7 0 -0.488849 7.381080 6.490146 9 7 0 3.764177 4.213631 11.972960 10 6 0 3.042215 11.800600 5.588982 11 6 0 1.476768 12.202179 4.271328 12 6 0 -0.110677 10.433578 5.114465 13 6 0 -0.055618 9.193673 4.182001 14 6 0 -1.352208 8.341254 4.377536 15 6 0 -1.363533 7.116937 3.455188 16 6 0 -1.474792 7.893207 5.807155 17 6 0 -2.183717 7.277525 8.049444 18 6 0 -0.864188 7.032598 7.768889 19 6 0 2.979992 4.694075 11.262086 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114972 6.362656 10.059544 22 6 0 0.815627 5.789172 10.909373 23 6 0 2.015261 5.284080 10.388636 24 6 0 2.268869 5.361872 9.013069 25 6 0 1.328580 5.934704 8.171802 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182928 9.292711 1.975278 28 6 0 1.296072 9.724359 0.662988 29 6 0 0.330581 10.509362 0.053113 30 6 0 -0.787955 10.870534 0.796548 31 6 0 -0.899098 10.438701 2.107759 32 1 0 3.996886 11.854834 6.094981 33 1 0 0.828041 12.596914 3.501736 34 1 0 0.904313 7.985724 5.327957 35 1 0 -2.211717 8.974562 4.140771 36 1 0 -2.733749 7.069974 8.956133 37 1 0 -1.028755 6.770081 10.479517 38 1 0 0.624113 5.737096 11.975691 39 1 0 3.197485 4.971160 8.610940 40 1 0 1.519654 5.988901 7.105915 41 1 0 1.957307 8.680206 2.419939 42 1 0 0.453416 10.828093 -0.975812 43 1 0 -1.575994 11.482672 0.371983 44 1 0 -0.940593 11.085151 4.835922 45 1 0 -0.253850 10.109003 6.146637 46 1 0 -0.481160 6.499085 3.637249 47 1 0 -2.256671 6.513190 3.635038 48 1 0 -1.363547 7.424947 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912913 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439563 3.884173 5.596074 2.841721 0.000000 6 N 5.924573 5.184262 6.195293 3.083097 1.348469 7 N 7.625221 5.329488 5.637043 4.488343 2.190217 8 N 2.553774 5.260562 7.404808 2.760862 4.371714 9 N 9.343262 12.684794 13.144411 9.009736 10.158730 10 C 7.206047 5.845267 6.167894 4.057594 2.080651 11 C 6.591844 4.021885 5.238938 3.800828 1.344810 12 C 4.083764 3.010825 5.824291 2.419702 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712794 3.807188 5.595721 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331297 9.521315 4.976121 5.916610 18 C 2.540814 6.345489 8.773195 4.072117 5.333787 19 C 8.183771 11.568648 12.244540 7.975557 9.159453 20 C 3.979953 7.629226 9.471606 4.749109 6.043873 21 C 4.695789 8.720680 10.828832 6.073225 7.042179 22 C 6.069738 9.945693 11.625134 6.959506 7.950895 23 C 6.759701 10.211073 11.205368 6.762101 7.992368 24 C 6.292597 9.302085 9.900040 5.603875 7.127868 25 C 4.977782 7.982738 8.962378 4.465708 6.104548 26 C 5.259926 2.372855 3.623704 2.356658 3.012482 27 C 6.418206 3.622067 2.346475 2.647007 3.655429 28 C 7.587694 4.076046 1.342557 4.032126 4.672515 29 C 7.833788 3.615124 2.350454 4.944658 5.146138 30 C 6.920194 2.342378 3.607361 4.795110 4.708987 31 C 5.599933 1.353007 4.065834 3.683852 3.679080 32 H 7.991430 6.920438 6.814189 4.782425 3.122707 33 H 6.776741 3.415742 5.039163 4.289008 2.135163 34 H 4.102362 4.776291 5.736520 0.976913 3.230745 35 H 2.842510 2.285094 6.224171 3.355001 4.112743 36 H 2.448124 7.241666 10.601077 6.039941 6.840434 37 H 4.419719 8.732387 11.359599 6.576960 7.296782 38 H 6.766782 10.808859 12.674539 7.981876 8.802074 39 H 7.118224 9.741445 9.737809 5.790592 7.452514 40 H 4.921523 7.361546 7.951058 3.614027 5.602474 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115121 43 H 7.361158 2.554501 4.507395 5.764526 5.439578 44 H 4.149037 2.310303 6.145749 3.358953 2.072496 45 H 3.492317 3.839085 6.765769 2.721348 2.042557 46 H 4.205340 4.649290 5.472436 2.619523 5.173626 47 H 3.462982 4.387733 6.570565 3.938628 5.954221 48 H 4.608692 3.469750 4.877635 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435518 6.424536 0.000000 9 N 9.170179 11.255077 7.627727 0.000000 10 C 1.320773 1.357193 5.728234 9.941756 0.000000 11 C 2.201628 1.321097 5.659487 11.329796 2.085210 12 C 2.430540 3.599550 3.369459 10.036991 3.469098 13 C 3.295077 4.407253 2.966600 10.004534 4.286284 14 C 4.605037 5.890388 2.475974 10.045155 5.722379 15 C 5.733294 6.923218 3.169513 10.357366 6.774982 16 C 4.705472 6.423627 1.304161 8.888376 5.976510 17 C 6.020393 8.031606 2.305366 7.756215 7.336378 18 C 5.232964 7.358983 1.377499 6.858758 6.538029 19 C 8.236744 10.379963 6.482613 1.162374 9.093442 20 C 5.620836 7.858193 2.461103 5.390008 6.842575 21 C 6.536822 8.789881 3.730626 4.829831 7.715244 22 C 7.260537 9.511159 4.874976 3.508204 8.330757 23 C 7.182164 9.390777 5.085882 2.591265 8.158207 24 C 6.356309 8.521732 4.248217 3.509325 7.333461 25 C 5.523150 7.716538 2.867581 4.831462 6.634473 26 C 4.024331 4.365369 4.423074 11.339433 4.652794 27 C 4.398170 4.471405 5.180077 11.507109 4.775490 28 C 5.483716 5.047999 6.529370 12.820887 5.623629 29 C 6.175311 5.506980 7.203680 13.910735 6.298102 30 C 5.915774 5.416883 6.684520 13.782179 6.205050 31 C 4.908988 4.866016 5.359353 12.562636 5.432092 32 H 2.100039 2.150098 6.347633 9.643276 1.081838 33 H 3.230380 2.148552 6.153838 12.274444 3.145358 34 H 3.243616 5.022902 1.912374 8.158650 4.380872 35 H 5.082662 6.126274 3.320697 10.941708 6.139023 36 H 6.889748 8.921487 3.349247 7.712522 8.190133 37 H 6.907896 9.116498 4.071842 5.633650 8.111489 38 H 8.093446 10.325547 5.833744 3.490123 9.132544 39 H 6.614120 8.664895 4.888204 3.492588 7.469778 40 H 5.108816 7.195001 2.520202 5.646025 6.196379 41 H 4.187984 4.537502 4.923210 10.699313 4.577850 42 H 7.122975 6.232863 8.277095 14.912510 7.123494 43 H 6.712336 6.088892 7.445593 14.694865 6.974669 44 H 3.258281 3.957380 4.081749 10.967678 4.116032 45 H 2.516950 4.185358 2.759490 9.211189 3.746535 46 H 5.632344 6.953070 2.986134 9.629656 6.658040 47 H 6.632448 7.913468 3.468439 10.538478 7.736458 48 H 6.078356 6.931870 4.176264 11.318947 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377468 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881588 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205937 4.782496 4.812229 3.912268 4.669655 18 C 6.666151 4.379544 4.264950 3.667700 4.343325 19 C 10.368318 8.960322 8.921262 8.914422 9.256572 20 C 7.381182 5.359471 5.277396 4.930074 5.474200 21 C 8.374790 6.405172 6.524085 6.142542 6.763531 22 C 9.253507 7.483949 7.589942 7.340131 7.878869 23 C 9.250488 7.671624 7.622058 7.537870 7.927693 24 C 8.360701 6.825214 6.589776 6.593716 6.867651 25 C 7.383556 5.626601 5.334360 5.232071 5.558021 26 C 3.298784 2.514297 1.523581 2.534667 2.995186 27 C 3.717955 3.581827 2.532475 3.619810 3.661774 28 C 4.380908 4.722031 3.806855 4.766994 4.654947 29 C 4.687506 5.081115 4.350621 5.121826 5.094378 30 C 4.356185 4.392498 3.848308 4.420306 4.635638 31 C 3.665464 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626286 7.625632 33 H 1.081173 2.856941 3.581293 4.861188 5.902144 34 H 4.384366 2.658528 1.921932 2.474185 3.066786 35 H 4.903007 2.737001 2.167597 1.093569 2.154115 36 H 8.124984 5.740448 5.871526 4.948571 5.669223 37 H 8.621307 6.561087 6.817588 6.309309 7.040851 38 H 10.093638 8.347052 8.552869 8.271605 8.857408 39 H 8.607017 7.280610 6.930209 7.069579 7.210341 40 H 6.829461 5.136049 4.615335 4.607083 4.786757 41 H 4.007849 3.822479 2.724037 3.860047 3.813598 42 H 5.519768 6.129056 5.434472 6.172761 6.058692 43 H 5.004192 5.073351 4.697584 5.095394 5.348919 44 H 2.722159 1.091281 2.188260 2.812208 4.222798 45 H 3.300486 1.091433 2.176446 2.731491 4.174656 46 H 6.063070 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862252 4.237132 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975417 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540807 4.942047 3.762361 2.451475 2.423657 25 C 4.157666 3.762230 2.485145 3.717012 1.401678 26 C 3.860751 6.240825 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517685 7.363235 28 C 6.123174 8.523829 7.899755 11.852435 8.742906 29 C 6.573632 8.983750 8.546845 12.902636 9.541018 30 C 5.868765 8.213548 7.959215 12.722954 9.089299 31 C 4.527306 6.851781 6.606902 11.482586 7.761150 32 H 6.761405 7.935461 7.048828 8.888730 7.142687 33 H 5.722138 7.618940 7.213450 11.283120 8.076521 34 H 2.428648 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826109 2.738009 2.728278 4.581733 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183021 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033083 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752881 6.897270 42 H 7.638075 10.050685 9.623496 13.920342 10.611524 43 H 6.514261 8.774736 8.661642 13.617504 9.866466 44 H 3.378931 5.135183 5.003131 9.874838 6.123333 45 H 2.552587 3.919481 3.531074 8.120776 4.475378 46 H 2.763942 4.792926 4.183515 8.565966 5.078979 47 H 2.689585 4.480682 4.392894 9.428875 5.578476 48 H 3.434301 5.703899 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031550 9.072265 9.025011 7.915843 6.705366 27 C 8.696270 9.603527 9.356628 8.133957 7.049421 28 C 10.079055 10.986579 10.715481 9.471086 8.410995 29 C 10.840772 11.847946 11.703194 10.513535 9.372118 30 C 10.323612 11.430702 11.448783 10.353779 9.123404 31 C 8.969943 10.100832 10.180203 9.137479 7.875351 32 H 7.923961 8.372038 8.095499 7.325287 6.817696 33 H 9.097258 10.060745 10.115158 9.208508 8.151387 34 H 5.105017 5.998742 5.843248 4.725109 3.531874 35 H 6.800755 8.070037 8.397787 7.540986 6.166333 36 H 2.928448 4.248961 5.272056 5.286496 4.290284 37 H 1.085068 2.132769 3.388582 3.873997 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873616 39 H 3.873899 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040575 8.662399 7.387677 6.404452 42 H 11.918149 12.914316 12.740727 11.530533 10.411053 43 H 11.054320 12.213614 12.314747 11.265679 10.002683 44 H 7.090122 8.247333 8.556993 7.778504 6.542503 45 H 5.418971 6.518311 6.813465 6.092274 4.902056 46 H 6.434173 7.420878 7.299971 6.144538 4.914861 47 H 6.773759 7.929638 8.085245 7.122447 5.811273 48 H 7.826412 8.928563 8.928059 7.816280 6.534849 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623577 5.608457 6.429609 7.194182 7.206729 33 H 3.141609 3.657017 4.065601 4.061814 3.593031 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209190 37 H 8.336194 9.142061 10.511747 11.159745 10.518155 38 H 10.051622 10.628402 12.013619 12.845565 12.382219 39 H 8.137913 8.171062 9.454005 10.589014 10.571237 40 H 5.884090 6.111626 7.450835 8.461115 8.304427 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926235 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321332 3.651805 4.733622 5.439418 5.222382 47 H 4.004461 4.723492 5.636193 5.957638 5.403757 48 H 2.662981 3.187356 3.924482 4.233588 3.846571 31 32 33 34 35 31 C 0.000000 32 H 6.471015 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012220 4.960240 0.000000 35 H 2.828393 7.117700 4.771785 3.478054 0.000000 36 H 7.849490 8.739709 8.543059 5.218979 5.204583 37 H 9.141221 8.386652 9.278422 5.634990 6.814605 38 H 11.036365 9.131542 10.904431 7.023333 8.939189 39 H 9.432251 7.372520 9.479998 5.012405 8.078930 40 H 7.115662 6.447312 7.558722 2.743552 5.624001 41 H 3.368800 5.267265 4.217360 3.169807 4.519809 42 H 3.389592 7.975368 4.828820 6.929638 6.059533 43 H 2.135645 7.996763 4.100765 6.553034 4.571490 44 H 2.804013 5.153284 2.682079 3.640361 2.559996 45 H 4.103362 4.595580 3.788891 2.553408 3.023855 46 H 4.246715 7.401175 6.238260 2.643506 3.062083 47 H 4.425519 8.584372 6.822383 3.876357 2.513193 48 H 3.063955 7.871545 5.722875 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306001 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301089 4.958710 4.304702 0.000000 40 H 4.762716 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804655 10.087205 7.322811 5.421534 42 H 11.087155 12.242911 13.917214 11.564575 9.479924 43 H 9.721107 11.165582 13.133855 11.535437 9.225530 44 H 6.026043 7.104771 9.056837 8.291884 6.097331 45 H 4.824817 5.524738 7.339091 6.661977 4.587022 46 H 5.804360 6.869493 8.445820 6.372172 4.036730 47 H 5.371374 6.958496 8.858201 7.542232 5.155822 48 H 6.700592 8.106206 9.917880 8.081838 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982106 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490738 6.394848 6.057785 4.762342 4.402296 47 H 4.891834 6.871892 5.983861 4.906833 4.821752 48 H 3.550201 5.130736 4.544285 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828529325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000034 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000017 0.000000199 -0.000000023 2 9 0.000000296 0.000000789 0.000000476 3 9 0.000000003 0.000000736 0.000000083 4 8 -0.000000008 0.000000098 -0.000000078 5 7 0.000000418 -0.000000103 0.000000513 6 7 0.000000200 -0.000000180 0.000000403 7 7 0.000000693 -0.000000129 0.000000691 8 7 -0.000000155 -0.000000090 -0.000000314 9 7 -0.000000461 -0.000001676 -0.000000914 10 6 0.000000460 -0.000000464 0.000000548 11 6 0.000000350 -0.000000025 0.000000709 12 6 0.000000282 0.000000163 0.000000338 13 6 0.000000018 0.000000371 0.000000042 14 6 -0.000000072 0.000000322 -0.000000019 15 6 -0.000000211 0.000000668 -0.000000209 16 6 -0.000000083 0.000000252 0.000000052 17 6 -0.000000189 -0.000000131 -0.000000121 18 6 -0.000000064 -0.000000190 -0.000000342 19 6 -0.000000439 -0.000001390 -0.000000809 20 6 -0.000000170 -0.000000610 -0.000000426 21 6 -0.000000161 -0.000000795 -0.000000335 22 6 -0.000000190 -0.000001143 -0.000000553 23 6 -0.000000301 -0.000001167 -0.000000666 24 6 -0.000000344 -0.000000907 -0.000000509 25 6 -0.000000324 -0.000000634 -0.000000512 26 6 0.000000091 0.000000525 0.000000194 27 6 -0.000000041 0.000000544 0.000000185 28 6 0.000000049 0.000000744 0.000000236 29 6 0.000000175 0.000001007 0.000000334 30 6 0.000000167 0.000001033 0.000000513 31 6 0.000000187 0.000000756 0.000000449 32 1 0.000000478 -0.000000609 0.000000532 33 1 0.000000507 0.000000320 0.000000710 34 1 -0.000000056 -0.000000144 -0.000000013 35 1 0.000000027 0.000000582 0.000000141 36 1 -0.000000169 -0.000000254 -0.000000173 37 1 -0.000000154 -0.000000770 -0.000000288 38 1 -0.000000240 -0.000001269 -0.000000546 39 1 -0.000000422 -0.000000953 -0.000000735 40 1 -0.000000291 -0.000000445 -0.000000511 41 1 -0.000000064 0.000000351 -0.000000021 42 1 0.000000159 0.000001188 0.000000408 43 1 0.000000278 0.000001217 0.000000579 44 1 0.000000346 0.000000312 0.000000541 45 1 0.000000272 -0.000000058 0.000000273 46 1 -0.000000329 0.000000459 -0.000000361 47 1 -0.000000316 0.000000696 -0.000000313 48 1 -0.000000219 0.000000803 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001676 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000047 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= 6.09D-11 DEPred=-1.68D-11 R=-3.62D+00 Trust test=-3.62D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00309 0.00326 0.00406 0.00739 Eigenvalues --- 0.00950 0.00964 0.01134 0.01382 0.01637 Eigenvalues --- 0.01805 0.01906 0.02048 0.02076 0.02079 Eigenvalues --- 0.02139 0.02149 0.02172 0.02185 0.02193 Eigenvalues --- 0.02197 0.02211 0.02218 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02294 0.02406 Eigenvalues --- 0.02456 0.02499 0.03167 0.04571 0.04717 Eigenvalues --- 0.04851 0.05027 0.05415 0.05545 0.05598 Eigenvalues --- 0.05694 0.05899 0.06470 0.06710 0.07109 Eigenvalues --- 0.07403 0.08526 0.08593 0.09767 0.12683 Eigenvalues --- 0.15007 0.15447 0.15727 0.15877 0.15954 Eigenvalues --- 0.15976 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16020 0.16047 0.16150 0.16830 0.18203 Eigenvalues --- 0.18927 0.19358 0.20610 0.21888 0.22177 Eigenvalues --- 0.22206 0.22898 0.23131 0.23396 0.23913 Eigenvalues --- 0.24331 0.24552 0.24807 0.24932 0.24999 Eigenvalues --- 0.25102 0.25142 0.25764 0.26026 0.26765 Eigenvalues --- 0.27501 0.28548 0.29509 0.29818 0.30737 Eigenvalues --- 0.32363 0.33374 0.34456 0.34500 0.34557 Eigenvalues --- 0.34689 0.34739 0.34821 0.34967 0.35336 Eigenvalues --- 0.35419 0.35464 0.35479 0.35490 0.35497 Eigenvalues --- 0.35662 0.35876 0.35975 0.36534 0.36842 Eigenvalues --- 0.39916 0.40608 0.41056 0.41903 0.42424 Eigenvalues --- 0.42975 0.44253 0.45505 0.45848 0.46744 Eigenvalues --- 0.46900 0.46971 0.47479 0.47725 0.47780 Eigenvalues --- 0.48094 0.48233 0.49200 0.51326 0.52284 Eigenvalues --- 0.52736 0.54097 0.54424 0.56597 0.59548 Eigenvalues --- 0.62990 0.68190 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.26548664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91393386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.702297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975538 6.693354 2 9 0 -1.999296 10.813152 2.800567 3 9 0 2.382593 9.366903 -0.039972 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117570 10.929023 5.949317 7 7 0 2.699240 12.613262 4.557540 8 7 0 -0.488849 7.381091 6.490151 9 7 0 3.764183 4.213635 11.972956 10 6 0 3.042222 11.800591 5.588997 11 6 0 1.476798 12.202159 4.271311 12 6 0 -0.110676 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807161 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114993 6.362611 10.059539 22 6 0 0.815608 5.789127 10.909366 23 6 0 2.015264 5.284083 10.388634 24 6 0 2.268893 5.361923 9.013074 25 6 0 1.328602 5.934753 8.171808 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724346 0.662984 29 6 0 0.330573 10.509349 0.053108 30 6 0 -0.787961 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996886 11.854825 6.095009 33 1 0 0.828087 12.596885 3.501701 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211720 8.974573 4.140777 36 1 0 -2.733753 7.069970 8.956133 37 1 0 -1.028794 6.769996 10.479511 38 1 0 0.624077 5.737013 11.975680 39 1 0 3.197526 4.971248 8.610947 40 1 0 1.519692 5.988987 7.105926 41 1 0 1.957299 8.680198 2.419937 42 1 0 0.453406 10.828076 -0.975820 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940586 11.085167 4.835914 45 1 0 -0.253854 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635049 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884179 5.596080 2.841714 0.000000 6 N 5.924570 5.184269 6.195324 3.083104 1.348469 7 N 7.625231 5.329502 5.637041 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144405 9.009734 10.158725 10 C 7.206047 5.845278 6.167919 4.057589 2.080651 11 C 6.591859 4.021897 5.238922 3.800806 1.344810 12 C 4.083775 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712788 3.807186 5.595714 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333790 19 C 8.183772 11.568650 12.244534 7.975555 9.159449 20 C 3.979954 7.629229 9.471603 4.749109 6.043875 21 C 4.695788 8.720699 10.828842 6.073240 7.042214 22 C 6.069737 9.945710 11.625142 6.959518 7.950924 23 C 6.759702 10.211075 11.205363 6.762100 7.992365 24 C 6.292599 9.302073 9.900021 5.603858 7.127833 25 C 4.977783 7.982726 8.962359 4.465689 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991425 6.920450 6.814227 4.782424 3.122707 33 H 6.776765 3.415756 5.039118 4.288979 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224170 3.355001 4.112745 36 H 2.448123 7.241673 10.601075 6.039943 6.840445 37 H 4.419718 8.732420 11.359621 6.576987 7.296845 38 H 6.766780 10.808884 12.674556 7.981895 8.802121 39 H 7.118226 9.741423 9.737777 5.790563 7.452454 40 H 4.921526 7.361519 7.951024 3.613986 5.602402 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149058 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649287 5.472427 2.619524 5.173622 47 H 3.462973 4.387732 6.570558 3.938629 5.954220 48 H 4.608686 3.469746 4.877629 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170169 11.255054 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941734 0.000000 11 C 2.201628 1.321097 5.659480 11.329783 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295084 4.407247 2.966600 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020390 8.031613 2.305366 7.756217 7.336376 18 C 5.232958 7.358980 1.377499 6.858758 6.538020 19 C 8.236735 10.379942 6.482613 1.162374 9.093421 20 C 5.620830 7.858184 2.461103 5.390009 6.842563 21 C 6.536849 8.789912 3.730631 4.829831 7.715270 22 C 7.260560 9.511183 4.874979 3.508204 8.330777 23 C 7.182155 9.390759 5.085882 2.591265 8.158188 24 C 6.356266 8.521673 4.248214 3.509325 7.333402 25 C 5.523104 7.716480 2.867576 4.831462 6.634415 26 C 4.024347 4.365370 4.423073 11.339432 4.652807 27 C 4.398195 4.471400 5.180075 11.507105 4.775508 28 C 5.483744 5.048001 6.529367 12.820883 5.623653 29 C 6.175336 5.506990 7.203678 13.910733 6.298128 30 C 5.915793 5.416898 6.684519 13.782178 6.205072 31 C 4.909003 4.866027 5.359353 12.562636 5.432108 32 H 2.100039 2.150098 6.347618 9.643246 1.081838 33 H 3.230380 2.148553 6.153833 12.274433 3.145358 34 H 3.243618 5.022884 1.912373 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889744 8.921498 3.349247 7.712525 8.190132 37 H 6.907950 9.116564 4.071851 5.633648 8.111546 38 H 8.093488 10.325595 5.833749 3.490123 9.132586 39 H 6.614051 8.664801 4.888198 3.492589 7.469688 40 H 5.108734 7.194903 2.520193 5.646024 6.196282 41 H 4.188010 4.537490 4.923207 10.699308 4.577865 42 H 7.123002 6.232875 8.277093 14.912507 7.123522 43 H 6.712353 6.088912 7.445593 14.694865 6.974692 44 H 3.258277 3.957386 4.081758 10.967688 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632350 6.953057 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559634 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782509 4.812233 3.912267 4.669649 18 C 6.666154 4.379554 4.264953 3.667700 4.343322 19 C 10.368306 8.960329 8.921263 8.914421 9.256571 20 C 7.381181 5.359481 5.277399 4.930074 5.474198 21 C 8.374826 6.405207 6.524103 6.142547 6.763524 22 C 9.253536 7.483980 7.589957 7.340135 7.878862 23 C 9.250479 7.671631 7.622060 7.537870 7.927691 24 C 8.360655 6.825197 6.589763 6.593712 6.867655 25 C 7.383509 5.626581 5.334344 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717939 3.581828 2.532475 3.619808 3.661768 28 C 4.380896 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108361 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581278 4.861184 5.902129 34 H 4.384348 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125002 5.740463 5.871530 4.948571 5.669216 37 H 8.621376 6.561144 6.817619 6.309320 7.040841 38 H 10.093688 8.347096 8.552891 8.271611 8.857398 39 H 8.606940 7.280575 6.930184 7.069572 7.210349 40 H 6.829377 5.136002 4.615301 4.607073 4.786769 41 H 4.007827 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172759 6.058686 43 H 5.004202 5.073350 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935452 7.048814 8.888701 7.142669 33 H 5.722141 7.618961 7.213457 11.283111 8.076524 34 H 2.428647 4.176598 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135204 5.003147 9.874849 6.123348 45 H 2.552589 3.919495 3.531086 8.120787 4.475391 46 H 2.763941 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480672 4.392888 9.428872 5.578471 48 H 3.434301 5.703893 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072279 9.025011 7.915828 6.705349 27 C 8.696283 9.603538 9.356625 8.133940 7.049402 28 C 10.079068 10.986590 10.715478 9.471069 8.410976 29 C 10.840786 11.847958 11.703192 10.513519 9.372102 30 C 10.323628 11.430715 11.448783 10.353765 9.123389 31 C 8.969960 10.100847 10.180204 9.137465 7.875337 32 H 7.923981 8.372053 8.095474 7.325220 6.817631 33 H 9.097297 10.060777 10.115152 9.208465 8.151344 34 H 5.105031 5.998753 5.843248 4.725095 3.531856 35 H 6.800762 8.070043 8.397787 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387658 6.404432 42 H 11.918163 12.914327 12.740725 11.530516 10.411036 43 H 11.054337 12.213629 12.314748 11.265666 10.002670 44 H 7.090163 8.247369 8.557005 7.778492 6.542489 45 H 5.419011 6.518346 6.813476 6.092261 4.902038 46 H 6.434163 7.420869 7.299969 6.144544 4.914868 47 H 6.773742 7.929623 8.085242 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608482 6.429642 7.194215 7.206756 33 H 3.141585 3.656978 4.065562 4.061787 3.593020 34 H 3.193583 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336223 9.142086 10.511772 11.159773 10.518185 38 H 10.051643 10.628421 12.013638 12.845585 12.382242 39 H 8.137886 8.171031 9.453975 10.588985 10.571211 40 H 5.884056 6.111590 7.450801 8.461084 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187351 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960219 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739701 8.543086 5.218981 5.204583 37 H 9.141252 8.386704 9.278495 5.635013 6.814618 38 H 11.036388 9.131580 10.904485 7.023350 8.939197 39 H 9.432226 7.372419 9.479925 5.012380 8.078922 40 H 7.115632 6.447209 7.558642 2.743510 5.623991 41 H 3.368800 5.267288 4.217317 3.169806 4.519809 42 H 3.389592 7.975405 4.828795 6.929638 6.059532 43 H 2.135646 7.996789 4.100765 6.553034 4.571490 44 H 2.804011 5.153283 2.682092 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023850 46 H 4.246711 7.401176 6.238237 2.643507 3.062083 47 H 4.425516 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871553 5.722856 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804678 10.087222 7.322779 5.421496 42 H 11.087156 12.242938 13.917234 11.564546 9.479893 43 H 9.721111 11.165613 13.133879 11.535412 9.225502 44 H 6.026065 7.104834 9.056886 8.291855 6.097293 45 H 4.824832 5.524801 7.339140 6.661947 4.586977 46 H 5.804353 6.869480 8.445808 6.372183 4.036748 47 H 5.371362 6.958470 8.858180 7.542250 5.155848 48 H 6.700585 8.106199 9.917873 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906838 4.821750 48 H 3.550197 5.130729 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829809457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000034 -0.000005 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3253 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2282 255. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000102 0.000000218 -0.000000002 2 9 0.000000245 0.000000817 0.000000459 3 9 -0.000000019 0.000000755 0.000000103 4 8 -0.000000009 0.000000108 -0.000000183 5 7 0.000000336 0.000000081 0.000000394 6 7 0.000000438 -0.000000380 0.000000543 7 7 0.000000355 -0.000000116 0.000000585 8 7 -0.000000200 -0.000000005 -0.000000144 9 7 -0.000000431 -0.000001672 -0.000000890 10 6 0.000000418 -0.000000523 0.000000557 11 6 0.000000520 0.000000097 0.000000707 12 6 0.000000352 0.000000005 0.000000323 13 6 0.000000136 0.000000391 0.000000190 14 6 -0.000000030 0.000000394 0.000000028 15 6 -0.000000267 0.000000568 -0.000000205 16 6 -0.000000092 0.000000129 -0.000000153 17 6 -0.000000013 -0.000000065 -0.000000275 18 6 -0.000000173 -0.000000433 -0.000000075 19 6 -0.000000339 -0.000001503 -0.000000729 20 6 -0.000000234 -0.000000519 -0.000000384 21 6 -0.000000197 -0.000000793 -0.000000506 22 6 -0.000000202 -0.000001060 -0.000000530 23 6 -0.000000390 -0.000001110 -0.000000615 24 6 -0.000000409 -0.000000918 -0.000000737 25 6 -0.000000257 -0.000000657 -0.000000457 26 6 0.000000128 0.000000529 0.000000213 27 6 0.000000080 0.000000511 0.000000085 28 6 0.000000005 0.000000772 0.000000207 29 6 0.000000164 0.000001014 0.000000364 30 6 0.000000221 0.000001014 0.000000468 31 6 0.000000098 0.000000865 0.000000321 32 1 0.000000491 -0.000000610 0.000000540 33 1 0.000000543 0.000000294 0.000000802 34 1 -0.000000142 -0.000000071 0.000000017 35 1 0.000000045 0.000000621 0.000000152 36 1 -0.000000076 -0.000000236 -0.000000186 37 1 -0.000000113 -0.000000730 -0.000000293 38 1 -0.000000214 -0.000001252 -0.000000519 39 1 -0.000000409 -0.000000993 -0.000000709 40 1 -0.000000320 -0.000000491 -0.000000496 41 1 -0.000000060 0.000000354 0.000000002 42 1 0.000000166 0.000001177 0.000000441 43 1 0.000000282 0.000001207 0.000000605 44 1 0.000000334 0.000000280 0.000000484 45 1 0.000000208 -0.000000011 0.000000350 46 1 -0.000000316 0.000000463 -0.000000364 47 1 -0.000000329 0.000000679 -0.000000325 48 1 -0.000000224 0.000000804 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -3.73D-11 DEPred=-1.70D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00295 0.00326 0.00403 0.00748 Eigenvalues --- 0.00954 0.00962 0.01139 0.01375 0.01637 Eigenvalues --- 0.01804 0.01909 0.02049 0.02075 0.02079 Eigenvalues --- 0.02139 0.02149 0.02173 0.02185 0.02193 Eigenvalues --- 0.02198 0.02211 0.02218 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02409 Eigenvalues --- 0.02456 0.02499 0.03175 0.04571 0.04720 Eigenvalues --- 0.04889 0.05022 0.05412 0.05544 0.05600 Eigenvalues --- 0.05676 0.05916 0.06494 0.06714 0.07104 Eigenvalues --- 0.07409 0.08530 0.08596 0.09771 0.12675 Eigenvalues --- 0.14965 0.15454 0.15757 0.15889 0.15955 Eigenvalues --- 0.15976 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16020 0.16047 0.16150 0.16822 0.18259 Eigenvalues --- 0.18965 0.19356 0.20614 0.21913 0.22188 Eigenvalues --- 0.22254 0.22902 0.23136 0.23398 0.23909 Eigenvalues --- 0.24328 0.24550 0.24811 0.24937 0.25001 Eigenvalues --- 0.25104 0.25146 0.25763 0.26063 0.26746 Eigenvalues --- 0.27491 0.28550 0.29504 0.29793 0.30717 Eigenvalues --- 0.32343 0.33369 0.34456 0.34500 0.34557 Eigenvalues --- 0.34691 0.34744 0.34824 0.34972 0.35337 Eigenvalues --- 0.35419 0.35464 0.35478 0.35490 0.35497 Eigenvalues --- 0.35662 0.35873 0.35976 0.36538 0.36856 Eigenvalues --- 0.39917 0.40611 0.41073 0.41906 0.42426 Eigenvalues --- 0.42961 0.44296 0.45504 0.45864 0.46728 Eigenvalues --- 0.46889 0.46971 0.47498 0.47719 0.47833 Eigenvalues --- 0.48095 0.48245 0.49179 0.51410 0.52317 Eigenvalues --- 0.52649 0.54076 0.54448 0.56587 0.59546 Eigenvalues --- 0.62897 0.68235 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.56165640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93998856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.745612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975537 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382602 9.366918 -0.039967 4 8 0 1.081473 8.427445 4.474812 5 7 0 1.112727 11.201109 5.092208 6 7 0 2.117576 10.929018 5.949304 7 7 0 2.699218 12.613281 4.557544 8 7 0 -0.488849 7.381084 6.490148 9 7 0 3.764178 4.213631 11.972959 10 6 0 3.042217 11.800598 5.588985 11 6 0 1.476776 12.202173 4.271323 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055618 9.193675 4.182002 14 6 0 -1.352209 8.341257 4.377537 15 6 0 -1.363535 7.116940 3.455191 16 6 0 -1.474793 7.893210 5.807157 17 6 0 -2.183718 7.277526 8.049445 18 6 0 -0.864189 7.032599 7.768890 19 6 0 2.979993 4.694075 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114978 6.362643 10.059543 22 6 0 0.815621 5.789159 10.909371 23 6 0 2.015261 5.284081 10.388636 24 6 0 2.268876 5.361886 9.013070 25 6 0 1.328586 5.934718 8.171804 26 6 0 0.066466 9.647614 2.732748 27 6 0 1.182926 9.292709 1.975278 28 6 0 1.296069 9.724356 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996886 11.854832 6.094988 33 1 0 0.828054 12.596905 3.501725 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974565 4.140772 36 1 0 -2.733750 7.069974 8.956133 37 1 0 -1.028766 6.770057 10.479515 38 1 0 0.624102 5.737072 11.975688 39 1 0 3.197496 4.971184 8.610942 40 1 0 1.519665 5.988926 7.105919 41 1 0 1.957305 8.680204 2.419938 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575996 11.482670 0.371982 44 1 0 -0.940591 11.085155 4.835920 45 1 0 -0.253851 10.109007 6.146636 46 1 0 -0.481161 6.499087 3.637250 47 1 0 -2.256672 6.513193 3.635041 48 1 0 -1.363550 7.424949 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439565 3.884174 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195302 3.083100 1.348469 7 N 7.625224 5.329492 5.637041 4.488337 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371713 9 N 9.343262 12.684794 13.144410 9.009736 10.158730 10 C 7.206047 5.845270 6.167901 4.057592 2.080651 11 C 6.591848 4.021888 5.238933 3.800822 1.344810 12 C 4.083767 3.010825 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521315 4.976121 5.916613 18 C 2.540814 6.345490 8.773195 4.072118 5.333788 19 C 8.183771 11.568649 12.244539 7.975557 9.159452 20 C 3.979953 7.629227 9.471606 4.749109 6.043874 21 C 4.695788 8.720685 10.828835 6.073229 7.042189 22 C 6.069737 9.945698 11.625137 6.959510 7.950903 23 C 6.759701 10.211073 11.205367 6.762101 7.992368 24 C 6.292597 9.302082 9.900035 5.603870 7.127859 25 C 4.977782 7.982734 8.962373 4.465703 6.104538 26 C 5.259926 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708990 31 C 5.599934 1.353007 4.065834 3.683852 3.679083 32 H 7.991429 6.920442 6.814199 4.782425 3.122707 33 H 6.776747 3.415746 5.039150 4.289000 2.135163 34 H 4.102361 4.776291 5.736520 0.976913 3.230744 35 H 2.842510 2.285094 6.224171 3.355001 4.112743 36 H 2.448123 7.241668 10.601077 6.039941 6.840437 37 H 4.419719 8.732396 11.359606 6.576968 7.296801 38 H 6.766781 10.808866 12.674544 7.981881 8.802088 39 H 7.118225 9.741439 9.737801 5.790584 7.452498 40 H 4.921524 7.361538 7.951049 3.614016 5.602454 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115123 43 H 7.361159 2.554501 4.507395 5.764526 5.439581 44 H 4.149043 2.310303 6.145749 3.358953 2.072496 45 H 3.492319 3.839084 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472433 2.619523 5.173625 47 H 3.462980 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877634 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435516 6.424533 0.000000 9 N 9.170177 11.255072 7.627727 0.000000 10 C 1.320773 1.357194 5.728231 9.941751 0.000000 11 C 2.201628 1.321097 5.659485 11.329793 2.085210 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733296 6.923216 3.169513 10.357366 6.774982 16 C 4.705470 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031608 2.305366 7.756215 7.336378 18 C 5.232963 7.358983 1.377499 6.858758 6.538027 19 C 8.236743 10.379959 6.482613 1.162374 9.093437 20 C 5.620835 7.858191 2.461103 5.390008 6.842572 21 C 6.536830 8.789890 3.730627 4.829831 7.715252 22 C 7.260545 9.511167 4.874977 3.508204 8.330764 23 C 7.182163 9.390773 5.085882 2.591265 8.158203 24 C 6.356298 8.521716 4.248216 3.509325 7.333445 25 C 5.523138 7.716522 2.867580 4.831462 6.634458 26 C 4.024336 4.365369 4.423074 11.339433 4.652797 27 C 4.398177 4.471403 5.180077 11.507108 4.775495 28 C 5.483724 5.047999 6.529369 12.820886 5.623635 29 C 6.175318 5.506982 7.203679 13.910735 6.298109 30 C 5.915779 5.416887 6.684520 13.782179 6.205056 31 C 4.908993 4.866018 5.359353 12.562637 5.432097 32 H 2.100039 2.150098 6.347629 9.643270 1.081838 33 H 3.230380 2.148552 6.153836 12.274442 3.145358 34 H 3.243617 5.022897 1.912374 8.158650 4.380870 35 H 5.082662 6.126275 3.320696 10.941708 6.139024 36 H 6.889747 8.921490 3.349247 7.712522 8.190133 37 H 6.907912 9.116517 4.071845 5.633649 8.111506 38 H 8.093459 10.325562 5.833745 3.490123 9.132557 39 H 6.614101 8.664870 4.888203 3.492588 7.469754 40 H 5.108794 7.194974 2.520200 5.646024 6.196352 41 H 4.187991 4.537498 4.923209 10.699312 4.577854 42 H 7.122983 6.232865 8.277094 14.912510 7.123502 43 H 6.712341 6.088897 7.445593 14.694865 6.974675 44 H 3.258280 3.957382 4.081751 10.967681 4.116032 45 H 2.516947 4.185358 2.759491 9.211192 3.746534 46 H 5.632346 6.953066 2.986135 9.629655 6.658039 47 H 6.632449 7.913466 3.468439 10.538477 7.736458 48 H 6.078359 6.931868 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669653 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368315 8.960324 8.921262 8.914421 9.256571 20 C 7.381182 5.359474 5.277397 4.930074 5.474199 21 C 8.374800 6.405182 6.524090 6.142543 6.763529 22 C 9.253516 7.483958 7.589947 7.340133 7.878866 23 C 9.250486 7.671626 7.622059 7.537870 7.927692 24 C 8.360689 6.825209 6.589773 6.593714 6.867652 25 C 7.383543 5.626595 5.334355 5.232070 5.558022 26 C 3.298782 2.514298 1.523581 2.534667 2.995186 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625633 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384361 2.658528 1.921932 2.474184 3.066786 35 H 4.903007 2.737001 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621327 6.561103 6.817597 6.309312 7.040848 38 H 10.093653 8.347065 8.552875 8.271607 8.857404 39 H 8.606996 7.280600 6.930202 7.069577 7.210343 40 H 6.829438 5.136036 4.615325 4.607080 4.786760 41 H 4.007842 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812209 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750404 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742905 29 C 6.573631 8.983751 8.546845 12.902636 9.541018 30 C 5.868765 8.213548 7.959215 12.722954 9.089300 31 C 4.527306 6.851782 6.606903 11.482586 7.761151 32 H 6.761403 7.935459 7.048824 8.888724 7.142683 33 H 5.722138 7.618945 7.213452 11.283118 8.076522 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738006 2.728278 4.581732 2.162463 38 H 6.863313 5.066777 4.646563 2.673443 3.406810 39 H 6.183020 5.881493 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267912 9.752880 6.897269 42 H 7.638075 10.050685 9.623496 13.920342 10.611524 43 H 6.514261 8.774737 8.661643 13.617504 9.866466 44 H 3.378933 5.135188 5.003135 9.874841 6.123337 45 H 2.552588 3.919484 3.531077 8.120780 4.475382 46 H 2.763942 4.792925 4.183514 8.565965 5.078978 47 H 2.689585 4.480679 4.392892 9.428873 5.578474 48 H 3.434301 5.703897 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072269 9.025012 7.915839 6.705361 27 C 8.696274 9.603531 9.356627 8.133952 7.049416 28 C 10.079059 10.986582 10.715481 9.471082 8.410990 29 C 10.840776 11.847950 11.703194 10.513531 9.372114 30 C 10.323616 11.430706 11.448783 10.353775 9.123400 31 C 8.969948 10.100836 10.180203 9.137475 7.875347 32 H 7.923968 8.372044 8.095494 7.325269 6.817678 33 H 9.097269 10.060755 10.115157 9.208496 8.151375 34 H 5.105021 5.998745 5.843248 4.725105 3.531869 35 H 6.800757 8.070039 8.397787 7.540985 6.166331 36 H 2.928446 4.248960 5.272057 5.286499 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662399 7.387672 6.404447 42 H 11.918153 12.914319 12.740727 11.530529 10.411048 43 H 11.054324 12.213619 12.314747 11.265676 10.002680 44 H 7.090134 8.247343 8.556996 7.778501 6.542499 45 H 5.418982 6.518321 6.813468 6.092270 4.902051 46 H 6.434170 7.420875 7.299970 6.144540 4.914863 47 H 6.773753 7.929634 8.085244 7.122449 5.811276 48 H 7.826410 8.928561 8.928058 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608464 6.429618 7.194191 7.206737 33 H 3.141602 3.657006 4.065589 4.061806 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336202 9.142068 10.511754 11.159753 10.518164 38 H 10.051628 10.628408 12.013625 12.845571 12.382226 39 H 8.137905 8.171053 9.453997 10.589006 10.571230 40 H 5.884081 6.111616 7.450826 8.461107 8.304419 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662980 3.187355 3.924480 4.233587 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012218 4.960234 0.000000 35 H 2.828393 7.117701 4.771786 3.478053 0.000000 36 H 7.849491 8.739707 8.543066 5.218979 5.204583 37 H 9.141230 8.386668 9.278443 5.634996 6.814609 38 H 11.036371 9.131555 10.904447 7.023338 8.939191 39 H 9.432244 7.372493 9.479978 5.012398 8.078928 40 H 7.115654 6.447284 7.558699 2.743540 5.623998 41 H 3.368800 5.267271 4.217348 3.169807 4.519809 42 H 3.389592 7.975378 4.828813 6.929638 6.059532 43 H 2.135645 7.996770 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640361 2.559997 45 H 4.103362 4.595578 3.788893 2.553409 3.023854 46 H 4.246714 7.401175 6.238253 2.643506 3.062083 47 H 4.425519 8.584372 6.822380 3.876357 2.513193 48 H 3.063953 7.871547 5.722870 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305995 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762720 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804662 10.087210 7.322802 5.421524 42 H 11.087155 12.242919 13.917219 11.564567 9.479916 43 H 9.721108 11.165591 13.133862 11.535430 9.225522 44 H 6.026049 7.104789 9.056851 8.291876 6.097320 45 H 4.824821 5.524756 7.339105 6.661969 4.587009 46 H 5.804359 6.869489 8.445816 6.372175 4.036735 47 H 5.371371 6.958488 8.858195 7.542237 5.155829 48 H 6.700590 8.106204 9.917878 8.081840 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821751 48 H 3.550200 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828877895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000023 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2362 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2304 2105. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000006 0.000000188 0.000000021 2 9 0.000000251 0.000000812 0.000000493 3 9 -0.000000016 0.000000741 0.000000107 4 8 -0.000000006 0.000000074 -0.000000049 5 7 0.000000278 -0.000000177 0.000000535 6 7 0.000000301 -0.000000228 0.000000389 7 7 0.000000710 -0.000000202 0.000000808 8 7 -0.000000078 -0.000000134 -0.000000304 9 7 -0.000000465 -0.000001672 -0.000000912 10 6 0.000000468 -0.000000330 0.000000470 11 6 0.000000477 0.000000052 0.000000677 12 6 0.000000246 0.000000165 0.000000350 13 6 0.000000021 0.000000312 0.000000093 14 6 -0.000000065 0.000000382 -0.000000029 15 6 -0.000000223 0.000000649 -0.000000212 16 6 -0.000000082 0.000000248 0.000000000 17 6 -0.000000211 -0.000000147 -0.000000139 18 6 -0.000000158 -0.000000157 -0.000000291 19 6 -0.000000382 -0.000001430 -0.000000774 20 6 -0.000000183 -0.000000608 -0.000000386 21 6 -0.000000194 -0.000000792 -0.000000338 22 6 -0.000000248 -0.000001111 -0.000000533 23 6 -0.000000296 -0.000001171 -0.000000635 24 6 -0.000000319 -0.000000920 -0.000000572 25 6 -0.000000314 -0.000000625 -0.000000547 26 6 0.000000074 0.000000538 0.000000219 27 6 0.000000001 0.000000536 0.000000139 28 6 0.000000039 0.000000772 0.000000196 29 6 0.000000158 0.000000997 0.000000377 30 6 0.000000214 0.000001021 0.000000466 31 6 0.000000195 0.000000775 0.000000402 32 1 0.000000436 -0.000000625 0.000000515 33 1 0.000000470 0.000000319 0.000000689 34 1 -0.000000052 -0.000000104 -0.000000074 35 1 0.000000022 0.000000591 0.000000141 36 1 -0.000000131 -0.000000238 -0.000000214 37 1 -0.000000125 -0.000000765 -0.000000295 38 1 -0.000000235 -0.000001261 -0.000000531 39 1 -0.000000406 -0.000000968 -0.000000741 40 1 -0.000000298 -0.000000451 -0.000000514 41 1 -0.000000049 0.000000339 -0.000000008 42 1 0.000000158 0.000001184 0.000000426 43 1 0.000000281 0.000001213 0.000000592 44 1 0.000000333 0.000000311 0.000000524 45 1 0.000000252 -0.000000065 0.000000301 46 1 -0.000000320 0.000000452 -0.000000355 47 1 -0.000000314 0.000000703 -0.000000308 48 1 -0.000000221 0.000000806 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000508 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 0.000000033 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= 9.09D-13 DEPred=-8.75D-12 R=-1.04D-01 Trust test=-1.04D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00306 0.00325 0.00405 0.00740 Eigenvalues --- 0.00949 0.00963 0.01132 0.01381 0.01637 Eigenvalues --- 0.01805 0.01907 0.02049 0.02075 0.02079 Eigenvalues --- 0.02139 0.02149 0.02172 0.02185 0.02193 Eigenvalues --- 0.02198 0.02211 0.02218 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02294 0.02406 Eigenvalues --- 0.02456 0.02499 0.03171 0.04572 0.04720 Eigenvalues --- 0.04855 0.05024 0.05419 0.05545 0.05598 Eigenvalues --- 0.05698 0.05901 0.06478 0.06714 0.07113 Eigenvalues --- 0.07406 0.08529 0.08596 0.09770 0.12683 Eigenvalues --- 0.14999 0.15458 0.15739 0.15879 0.15954 Eigenvalues --- 0.15975 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16020 0.16047 0.16151 0.16833 0.18219 Eigenvalues --- 0.18934 0.19359 0.20635 0.21894 0.22185 Eigenvalues --- 0.22207 0.22900 0.23127 0.23397 0.23912 Eigenvalues --- 0.24336 0.24563 0.24814 0.24934 0.25004 Eigenvalues --- 0.25107 0.25153 0.25763 0.26031 0.26769 Eigenvalues --- 0.27503 0.28560 0.29508 0.29812 0.30731 Eigenvalues --- 0.32353 0.33371 0.34455 0.34500 0.34556 Eigenvalues --- 0.34690 0.34737 0.34822 0.34982 0.35337 Eigenvalues --- 0.35419 0.35464 0.35479 0.35490 0.35497 Eigenvalues --- 0.35662 0.35880 0.35976 0.36539 0.36841 Eigenvalues --- 0.39910 0.40601 0.41047 0.41902 0.42427 Eigenvalues --- 0.42969 0.44278 0.45505 0.45855 0.46733 Eigenvalues --- 0.46890 0.46972 0.47487 0.47725 0.47797 Eigenvalues --- 0.48098 0.48252 0.49195 0.51335 0.52286 Eigenvalues --- 0.52706 0.54083 0.54434 0.56599 0.59547 Eigenvalues --- 0.62916 0.68195 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.98247449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92273421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.755106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975538 6.693354 2 9 0 -1.999296 10.813152 2.800567 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081470 8.427449 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117570 10.929022 5.949317 7 7 0 2.699239 12.613262 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213636 11.972955 10 6 0 3.042222 11.800590 5.588996 11 6 0 1.476797 12.202159 4.271313 12 6 0 -0.110676 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114992 6.362613 10.059539 22 6 0 0.815609 5.789129 10.909366 23 6 0 2.015264 5.284084 10.388634 24 6 0 2.268892 5.361921 9.013073 25 6 0 1.328601 5.934752 8.171808 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438702 2.107757 32 1 0 3.996886 11.854824 6.095009 33 1 0 0.828086 12.596885 3.501702 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069970 8.956133 37 1 0 -1.028792 6.769999 10.479511 38 1 0 0.624079 5.737017 11.975680 39 1 0 3.197524 4.971245 8.610947 40 1 0 1.519690 5.988984 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940586 11.085166 4.835914 45 1 0 -0.253854 10.109017 6.146634 46 1 0 -0.481168 6.499092 3.637253 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884179 5.596080 2.841714 0.000000 6 N 5.924570 5.184269 6.195323 3.083104 1.348469 7 N 7.625231 5.329502 5.637040 4.488324 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144404 9.009734 10.158724 10 C 7.206047 5.845278 6.167918 4.057589 2.080651 11 C 6.591859 4.021897 5.238922 3.800806 1.344810 12 C 4.083775 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595715 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975555 9.159447 20 C 3.979954 7.629229 9.471603 4.749108 6.043874 21 C 4.695788 8.720698 10.828842 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302074 9.900021 5.603858 7.127833 25 C 4.977783 7.982726 8.962359 4.465689 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920198 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991425 6.920450 6.814225 4.782424 3.122707 33 H 6.776764 3.415756 5.039119 4.288980 2.135163 34 H 4.102361 4.776291 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840444 37 H 4.419718 8.732419 11.359620 6.576985 7.296842 38 H 6.766781 10.808883 12.674554 7.981894 8.802118 39 H 7.118226 9.741423 9.737777 5.790563 7.452455 40 H 4.921526 7.361520 7.951024 3.613987 5.602403 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649287 5.472427 2.619524 5.173622 47 H 3.462973 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255052 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941732 0.000000 11 C 2.201628 1.321097 5.659480 11.329781 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705466 6.423623 1.304161 8.888377 5.976504 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232957 7.358979 1.377499 6.858758 6.538020 19 C 8.236733 10.379940 6.482613 1.162374 9.093419 20 C 5.620829 7.858183 2.461103 5.390009 6.842562 21 C 6.536846 8.789909 3.730630 4.829831 7.715267 22 C 7.260558 9.511180 4.874979 3.508204 8.330774 23 C 7.182154 9.390758 5.085882 2.591265 8.158187 24 C 6.356266 8.521673 4.248214 3.509325 7.333403 25 C 5.523104 7.716481 2.867576 4.831462 6.634415 26 C 4.024347 4.365369 4.423073 11.339431 4.652806 27 C 4.398194 4.471400 5.180075 11.507104 4.775507 28 C 5.483743 5.048000 6.529367 12.820882 5.623651 29 C 6.175335 5.506990 7.203678 13.910732 6.298126 30 C 5.915792 5.416897 6.684520 13.782177 6.205071 31 C 4.909003 4.866026 5.359353 12.562636 5.432108 32 H 2.100039 2.150098 6.347618 9.643245 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243617 5.022884 1.912373 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889744 8.921497 3.349247 7.712525 8.190132 37 H 6.907947 9.116560 4.071850 5.633648 8.111543 38 H 8.093485 10.325591 5.833749 3.490123 9.132583 39 H 6.614052 8.664803 4.888199 3.492589 7.469689 40 H 5.108736 7.194906 2.520193 5.646024 6.196285 41 H 4.188008 4.537489 4.923207 10.699307 4.577863 42 H 7.123001 6.232874 8.277093 14.912506 7.123521 43 H 6.712353 6.088911 7.445593 14.694865 6.974691 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516942 4.185358 2.759494 9.211198 3.746531 46 H 5.632350 6.953056 2.986135 9.629655 6.658037 47 H 6.632450 7.913462 3.468439 10.538476 7.736456 48 H 6.078365 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782508 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368305 8.960327 8.921262 8.914421 9.256571 20 C 7.381180 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405205 6.524102 6.142547 6.763524 22 C 9.253533 7.483978 7.589956 7.340135 7.878862 23 C 9.250477 7.671630 7.622059 7.537870 7.927691 24 C 8.360655 6.825197 6.589763 6.593712 6.867655 25 C 7.383510 5.626581 5.334344 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717939 3.581828 2.532475 3.619808 3.661769 28 C 4.380896 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581278 4.861184 5.902129 34 H 4.384349 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125001 5.740462 5.871530 4.948571 5.669216 37 H 8.621372 6.561141 6.817617 6.309319 7.040841 38 H 10.093685 8.347093 8.552890 8.271611 8.857398 39 H 8.606941 7.280576 6.930184 7.069572 7.210349 40 H 6.829379 5.136003 4.615302 4.607073 4.786769 41 H 4.007827 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004202 5.073351 4.697584 5.095393 5.348915 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089300 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935452 7.048814 8.888700 7.142668 33 H 5.722140 7.618960 7.213456 11.283110 8.076523 34 H 2.428647 4.176598 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699555 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135203 5.003146 9.874848 6.123347 45 H 2.552589 3.919494 3.531085 8.120786 4.475390 46 H 2.763941 4.792920 4.183512 8.565965 5.078977 47 H 2.689584 4.480672 4.392889 9.428873 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915829 6.705350 27 C 8.696282 9.603537 9.356625 8.133940 7.049402 28 C 10.079067 10.986589 10.715478 9.471069 8.410977 29 C 10.840785 11.847957 11.703191 10.513519 9.372102 30 C 10.323627 11.430714 11.448783 10.353765 9.123390 31 C 8.969960 10.100846 10.180203 9.137465 7.875337 32 H 7.923978 8.372050 8.095472 7.325220 6.817631 33 H 9.097295 10.060775 10.115151 9.208465 8.151345 34 H 5.105030 5.998752 5.843247 4.725095 3.531856 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387658 6.404432 42 H 11.918162 12.914326 12.740724 11.530516 10.411036 43 H 11.054336 12.213628 12.314747 11.265666 10.002670 44 H 7.090161 8.247367 8.557004 7.778492 6.542489 45 H 5.419009 6.518344 6.813475 6.092260 4.902038 46 H 6.434164 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929624 8.085243 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623593 5.608481 6.429640 7.194214 7.206755 33 H 3.141586 3.656979 4.065563 4.061788 3.593020 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336222 9.142085 10.511771 11.159771 10.518184 38 H 10.051642 10.628419 12.013636 12.845584 12.382241 39 H 8.137886 8.171032 9.453975 10.588986 10.571212 40 H 5.884057 6.111591 7.450802 8.461084 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662977 3.187352 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431599 5.012213 4.960219 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739701 8.543085 5.218980 5.204583 37 H 9.141251 8.386701 9.278492 5.635012 6.814618 38 H 11.036387 9.131577 10.904481 7.023349 8.939197 39 H 9.432227 7.372420 9.479926 5.012381 8.078922 40 H 7.115633 6.447212 7.558644 2.743511 5.623991 41 H 3.368800 5.267287 4.217318 3.169806 4.519809 42 H 3.389592 7.975404 4.828796 6.929638 6.059533 43 H 2.135646 7.996788 4.100766 6.553034 4.571490 44 H 2.804011 5.153283 2.682092 3.640364 2.560001 45 H 4.103360 4.595574 3.788897 2.553412 3.023850 46 H 4.246711 7.401175 6.238237 2.643507 3.062083 47 H 4.425517 8.584371 6.822374 3.876357 2.513193 48 H 3.063950 7.871553 5.722857 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322779 5.421497 42 H 11.087156 12.242936 13.917232 11.564547 9.479894 43 H 9.721112 11.165612 13.133878 11.535413 9.225503 44 H 6.026065 7.104831 9.056884 8.291855 6.097294 45 H 4.824831 5.524798 7.339137 6.661948 4.586979 46 H 5.804354 6.869481 8.445809 6.372183 4.036747 47 H 5.371363 6.958472 8.858181 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830066966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000054 0.000000221 -0.000000015 2 9 0.000000249 0.000000812 0.000000470 3 9 -0.000000018 0.000000754 0.000000107 4 8 -0.000000018 0.000000094 -0.000000131 5 7 0.000000340 0.000000076 0.000000385 6 7 0.000000435 -0.000000424 0.000000544 7 7 0.000000364 -0.000000172 0.000000660 8 7 -0.000000141 -0.000000006 -0.000000180 9 7 -0.000000381 -0.000001708 -0.000000842 10 6 0.000000448 -0.000000433 0.000000506 11 6 0.000000515 0.000000137 0.000000664 12 6 0.000000299 0.000000045 0.000000335 13 6 0.000000109 0.000000334 0.000000176 14 6 -0.000000027 0.000000403 0.000000031 15 6 -0.000000265 0.000000577 -0.000000209 16 6 -0.000000135 0.000000155 -0.000000165 17 6 -0.000000060 -0.000000069 -0.000000259 18 6 -0.000000195 -0.000000420 -0.000000073 19 6 -0.000000593 -0.000001339 -0.000000959 20 6 -0.000000210 -0.000000536 -0.000000387 21 6 -0.000000186 -0.000000799 -0.000000431 22 6 -0.000000071 -0.000001124 -0.000000572 23 6 -0.000000290 -0.000001170 -0.000000558 24 6 -0.000000412 -0.000000941 -0.000000549 25 6 -0.000000222 -0.000000678 -0.000000464 26 6 0.000000112 0.000000542 0.000000210 27 6 0.000000071 0.000000518 0.000000090 28 6 0.000000019 0.000000770 0.000000206 29 6 0.000000156 0.000001012 0.000000370 30 6 0.000000226 0.000001015 0.000000459 31 6 0.000000122 0.000000842 0.000000347 32 1 0.000000485 -0.000000625 0.000000545 33 1 0.000000534 0.000000288 0.000000805 34 1 -0.000000129 -0.000000051 -0.000000037 35 1 0.000000043 0.000000616 0.000000149 36 1 -0.000000084 -0.000000232 -0.000000180 37 1 -0.000000121 -0.000000716 -0.000000294 38 1 -0.000000225 -0.000001228 -0.000000545 39 1 -0.000000446 -0.000000989 -0.000000728 40 1 -0.000000329 -0.000000496 -0.000000510 41 1 -0.000000061 0.000000353 -0.000000002 42 1 0.000000165 0.000001181 0.000000436 43 1 0.000000281 0.000001208 0.000000604 44 1 0.000000342 0.000000277 0.000000488 45 1 0.000000218 -0.000000024 0.000000349 46 1 -0.000000317 0.000000459 -0.000000362 47 1 -0.000000322 0.000000686 -0.000000322 48 1 -0.000000223 0.000000803 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001708 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000047 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -4.55D-13 DEPred=-7.76D-12 R= 5.86D-02 Trust test= 5.86D-02 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00291 0.00326 0.00404 0.00755 Eigenvalues --- 0.00956 0.00960 0.01131 0.01376 0.01637 Eigenvalues --- 0.01804 0.01910 0.02050 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02185 0.02193 Eigenvalues --- 0.02198 0.02210 0.02218 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02410 Eigenvalues --- 0.02455 0.02499 0.03178 0.04572 0.04720 Eigenvalues --- 0.04910 0.05020 0.05412 0.05543 0.05600 Eigenvalues --- 0.05674 0.05932 0.06518 0.06718 0.07109 Eigenvalues --- 0.07411 0.08530 0.08592 0.09775 0.12672 Eigenvalues --- 0.14949 0.15459 0.15760 0.15886 0.15954 Eigenvalues --- 0.15973 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16021 0.16047 0.16149 0.16829 0.18298 Eigenvalues --- 0.18960 0.19347 0.20600 0.21928 0.22191 Eigenvalues --- 0.22291 0.22906 0.23133 0.23403 0.23907 Eigenvalues --- 0.24331 0.24559 0.24815 0.24935 0.25005 Eigenvalues --- 0.25109 0.25158 0.25761 0.26063 0.26745 Eigenvalues --- 0.27485 0.28561 0.29504 0.29779 0.30714 Eigenvalues --- 0.32344 0.33366 0.34456 0.34501 0.34556 Eigenvalues --- 0.34692 0.34745 0.34824 0.34983 0.35338 Eigenvalues --- 0.35419 0.35464 0.35477 0.35490 0.35498 Eigenvalues --- 0.35662 0.35878 0.35977 0.36539 0.36856 Eigenvalues --- 0.39932 0.40606 0.40970 0.41884 0.42432 Eigenvalues --- 0.42958 0.44298 0.45501 0.45930 0.46734 Eigenvalues --- 0.46900 0.46973 0.47492 0.47718 0.47830 Eigenvalues --- 0.48098 0.48258 0.49183 0.51411 0.52323 Eigenvalues --- 0.52628 0.54068 0.54446 0.56590 0.59533 Eigenvalues --- 0.62806 0.68221 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.31411927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93593434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -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 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.740125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.975539 6.693351 2 9 0 -1.999296 10.813145 2.800568 3 9 0 2.382607 9.366924 -0.039965 4 8 0 1.081475 8.427444 4.474812 5 7 0 1.112723 11.201110 5.092208 6 7 0 2.117577 10.929018 5.949297 7 7 0 2.699207 12.613293 4.557546 8 7 0 -0.488848 7.381080 6.490146 9 7 0 3.764175 4.213626 11.972959 10 6 0 3.042213 11.800604 5.588981 11 6 0 1.476765 12.202181 4.271328 12 6 0 -0.110677 10.433578 5.114465 13 6 0 -0.055617 9.193673 4.182002 14 6 0 -1.352207 8.341254 4.377536 15 6 0 -1.363531 7.116936 3.455189 16 6 0 -1.474791 7.893207 5.807155 17 6 0 -2.183716 7.277528 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979991 4.694071 11.262085 20 6 0 0.123380 6.438854 8.679762 21 6 0 -0.114970 6.362659 10.059545 22 6 0 0.815628 5.789174 10.909373 23 6 0 2.015260 5.284078 10.388636 24 6 0 2.268867 5.361866 9.013068 25 6 0 1.328579 5.934700 8.171802 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182928 9.292711 1.975279 28 6 0 1.296073 9.724360 0.662989 29 6 0 0.330581 10.509361 0.053113 30 6 0 -0.787955 10.870533 0.796548 31 6 0 -0.899098 10.438700 2.107759 32 1 0 3.996885 11.854839 6.094980 33 1 0 0.828038 12.596916 3.501735 34 1 0 0.904314 7.985724 5.327958 35 1 0 -2.211717 8.974561 4.140770 36 1 0 -2.733748 7.069978 8.956134 37 1 0 -1.028751 6.770087 10.479518 38 1 0 0.624115 5.737100 11.975692 39 1 0 3.197481 4.971151 8.610939 40 1 0 1.519651 5.988895 7.105915 41 1 0 1.957309 8.680207 2.419939 42 1 0 0.453416 10.828092 -0.975812 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940594 11.085151 4.835922 45 1 0 -0.253850 10.109004 6.146637 46 1 0 -0.481157 6.499084 3.637250 47 1 0 -2.256668 6.513189 3.635039 48 1 0 -1.363545 7.424946 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912912 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439561 3.884172 5.596074 2.841721 0.000000 6 N 5.924572 5.184261 6.195292 3.083097 1.348469 7 N 7.625219 5.329487 5.637043 4.488344 2.190217 8 N 2.553774 5.260562 7.404808 2.760863 4.371715 9 N 9.343261 12.684794 13.144412 9.009737 10.158734 10 C 7.206045 5.845266 6.167894 4.057595 2.080651 11 C 6.591842 4.021884 5.238939 3.800829 1.344810 12 C 4.083762 3.010825 5.824291 2.419702 1.444407 13 C 4.031161 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712796 3.807188 5.595721 2.955523 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331296 9.521315 4.976121 5.916609 18 C 2.540814 6.345488 8.773195 4.072118 5.333788 19 C 8.183771 11.568649 12.244540 7.975557 9.159456 20 C 3.979953 7.629226 9.471607 4.749109 6.043875 21 C 4.695789 8.720679 10.828832 6.073224 7.042179 22 C 6.069738 9.945693 11.625134 6.959506 7.950895 23 C 6.759701 10.211073 11.205369 6.762101 7.992371 24 C 6.292597 9.302086 9.900042 5.603877 7.127874 25 C 4.977781 7.982739 8.962380 4.465710 6.104554 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672515 29 C 7.833788 3.615124 2.350454 4.944658 5.146138 30 C 6.920193 2.342378 3.607361 4.795110 4.708987 31 C 5.599932 1.353007 4.065834 3.683851 3.679080 32 H 7.991429 6.920437 6.814189 4.782426 3.122707 33 H 6.776738 3.415741 5.039164 4.289010 2.135163 34 H 4.102361 4.776291 5.736520 0.976913 3.230746 35 H 2.842510 2.285094 6.224171 3.355001 4.112743 36 H 2.448124 7.241665 10.601077 6.039941 6.840433 37 H 4.419720 8.732385 11.359598 6.576958 7.296780 38 H 6.766782 10.808858 12.674539 7.981875 8.802074 39 H 7.118224 9.741447 9.737812 5.790595 7.452522 40 H 4.921523 7.361548 7.951061 3.614031 5.602481 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115120 43 H 7.361157 2.554501 4.507395 5.764526 5.439578 44 H 4.149034 2.310303 6.145749 3.358953 2.072496 45 H 3.492315 3.839085 6.765769 2.721348 2.042557 46 H 4.205341 4.649290 5.472436 2.619523 5.173626 47 H 3.462984 4.387733 6.570565 3.938628 5.954221 48 H 4.608693 3.469751 4.877635 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435520 6.424538 0.000000 9 N 9.170184 11.255084 7.627726 0.000000 10 C 1.320773 1.357193 5.728236 9.941763 0.000000 11 C 2.201628 1.321097 5.659488 11.329801 2.085210 12 C 2.430540 3.599550 3.369459 10.036993 3.469098 13 C 3.295077 4.407253 2.966600 10.004534 4.286284 14 C 4.605037 5.890388 2.475974 10.045155 5.722380 15 C 5.733294 6.923219 3.169512 10.357364 6.774983 16 C 4.705472 6.423628 1.304161 8.888376 5.976511 17 C 6.020393 8.031605 2.305366 7.756215 7.336378 18 C 5.232965 7.358984 1.377499 6.858757 6.538030 19 C 8.236749 10.379969 6.482612 1.162374 9.093448 20 C 5.620839 7.858195 2.461103 5.390008 6.842578 21 C 6.536822 8.789881 3.730626 4.829831 7.715244 22 C 7.260539 9.511160 4.874976 3.508203 8.330759 23 C 7.182169 9.390782 5.085882 2.591264 8.158213 24 C 6.356316 8.521740 4.248217 3.509324 7.333470 25 C 5.523157 7.716545 2.867581 4.831462 6.634481 26 C 4.024330 4.365370 4.423074 11.339433 4.652794 27 C 4.398169 4.471405 5.180077 11.507109 4.775490 28 C 5.483715 5.048000 6.529370 12.820887 5.623628 29 C 6.175310 5.506980 7.203680 13.910736 6.298102 30 C 5.915773 5.416883 6.684520 13.782179 6.205049 31 C 4.908988 4.866015 5.359353 12.562637 5.432092 32 H 2.100039 2.150098 6.347635 9.643284 1.081838 33 H 3.230380 2.148552 6.153839 12.274448 3.145358 34 H 3.243617 5.022904 1.912375 8.158650 4.380874 35 H 5.082663 6.126274 3.320697 10.941708 6.139023 36 H 6.889747 8.921486 3.349247 7.712521 8.190132 37 H 6.907893 9.116495 4.071842 5.633649 8.111486 38 H 8.093446 10.325547 5.833744 3.490123 9.132544 39 H 6.614130 8.664906 4.888204 3.492588 7.469790 40 H 5.108826 7.195011 2.520203 5.646024 6.196390 41 H 4.187983 4.537503 4.923210 10.699313 4.577851 42 H 7.122975 6.232862 8.277095 14.912511 7.123493 43 H 6.712336 6.088891 7.445593 14.694866 6.974668 44 H 3.258281 3.957380 4.081749 10.967680 4.116032 45 H 2.516950 4.185357 2.759491 9.211191 3.746535 46 H 5.632344 6.953071 2.986133 9.629653 6.658040 47 H 6.632448 7.913468 3.468438 10.538475 7.736459 48 H 6.078355 6.931871 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377469 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881588 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205935 4.782494 4.812228 3.912268 4.669655 18 C 6.666152 4.379544 4.264950 3.667700 4.343325 19 C 10.368322 8.960324 8.921262 8.914421 9.256570 20 C 7.381184 5.359472 5.277397 4.930074 5.474199 21 C 8.374789 6.405171 6.524085 6.142542 6.763531 22 C 9.253508 7.483949 7.589942 7.340131 7.878868 23 C 9.250492 7.671626 7.622059 7.537870 7.927691 24 C 8.360708 6.825218 6.589778 6.593716 6.867649 25 C 7.383562 5.626604 5.334362 5.232071 5.558019 26 C 3.298785 2.514297 1.523581 2.534667 2.995187 27 C 3.717956 3.581827 2.532475 3.619810 3.661774 28 C 4.380909 4.722031 3.806855 4.766994 4.654947 29 C 4.687506 5.081115 4.350621 5.121826 5.094378 30 C 4.356184 4.392498 3.848308 4.420306 4.635639 31 C 3.665463 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581294 4.861188 5.902145 34 H 4.384368 2.658529 1.921932 2.474184 3.066786 35 H 4.903006 2.737002 2.167597 1.093569 2.154115 36 H 8.124982 5.740447 5.871525 4.948571 5.669223 37 H 8.621304 6.561084 6.817586 6.309309 7.040851 38 H 10.093637 8.347051 8.552868 8.271605 8.857407 39 H 8.607026 7.280615 6.930211 7.069580 7.210338 40 H 6.829470 5.136054 4.615338 4.607083 4.786754 41 H 4.007850 3.822479 2.724038 3.860048 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004191 5.073351 4.697584 5.095393 5.348919 44 H 2.722158 1.091281 2.188260 2.812208 4.222798 45 H 3.300486 1.091433 2.176446 2.731492 4.174656 46 H 6.063071 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862252 4.237132 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227634 0.000000 21 C 4.719588 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798744 24 C 5.540807 4.942046 3.762361 2.451474 2.423657 25 C 4.157666 3.762230 2.485145 3.717011 1.401678 26 C 3.860751 6.240825 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517685 7.363235 28 C 6.123174 8.523829 7.899755 11.852436 8.742906 29 C 6.573632 8.983750 8.546845 12.902636 9.541018 30 C 5.868765 8.213547 7.959215 12.722954 9.089299 31 C 4.527305 6.851780 6.606902 11.482586 7.761150 32 H 6.761406 7.935461 7.048829 8.888737 7.142690 33 H 5.722138 7.618938 7.213450 11.283124 8.076523 34 H 2.428648 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826109 2.738009 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673442 3.406809 39 H 6.183021 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033083 2.685431 4.591613 2.151519 41 H 4.885889 7.127898 6.267912 9.752882 6.897270 42 H 7.638075 10.050684 9.623496 13.920343 10.611524 43 H 6.514260 8.774735 8.661642 13.617504 9.866466 44 H 3.378930 5.135181 5.003131 9.874840 6.123334 45 H 2.552587 3.919479 3.531074 8.120778 4.475379 46 H 2.763942 4.792927 4.183514 8.565963 5.078978 47 H 2.689586 4.480683 4.392893 9.428872 5.578475 48 H 3.434301 5.703899 5.399618 10.234305 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031549 9.072265 9.025012 7.915845 6.705367 27 C 8.696270 9.603527 9.356629 8.133959 7.049422 28 C 10.079055 10.986579 10.715482 9.471088 8.410996 29 C 10.840772 11.847946 11.703194 10.513536 9.372120 30 C 10.323611 11.430701 11.448784 10.353781 9.123406 31 C 8.969943 10.100832 10.180203 9.137480 7.875353 32 H 7.923961 8.372041 8.095506 7.325297 6.817704 33 H 9.097257 10.060746 10.115162 9.208513 8.151392 34 H 5.105017 5.998742 5.843249 4.725111 3.531876 35 H 6.800755 8.070037 8.397787 7.540987 6.166333 36 H 2.928448 4.248962 5.272056 5.286496 4.290283 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040575 8.662400 7.387679 6.404454 42 H 11.918149 12.914315 12.740728 11.530534 10.411054 43 H 11.054319 12.213614 12.314747 11.265681 10.002685 44 H 7.090121 8.247333 8.556994 7.778507 6.542506 45 H 5.418970 6.518311 6.813466 6.092277 4.902059 46 H 6.434172 7.420876 7.299969 6.144536 4.914858 47 H 6.773759 7.929638 8.085243 7.122444 5.811270 48 H 7.826411 8.928562 8.928057 7.816278 6.534847 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623577 5.608457 6.429608 7.194181 7.206728 33 H 3.141610 3.657018 4.065602 4.061815 3.593031 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294925 8.307421 9.594866 10.024133 9.209190 37 H 8.336192 9.142060 10.511745 11.159744 10.518154 38 H 10.051621 10.628401 12.013618 12.845564 12.382219 39 H 8.137915 8.171064 9.454008 10.589016 10.571240 40 H 5.884093 6.111629 7.450838 8.461118 8.304429 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321333 3.651805 4.733622 5.439419 5.222382 47 H 4.004461 4.723492 5.636193 5.957638 5.403757 48 H 2.662981 3.187356 3.924482 4.233588 3.846571 31 32 33 34 35 31 C 0.000000 32 H 6.471014 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012222 4.960241 0.000000 35 H 2.828393 7.117701 4.771784 3.478054 0.000000 36 H 7.849489 8.739709 8.543057 5.218979 5.204583 37 H 9.141219 8.386649 9.278419 5.634988 6.814605 38 H 11.036364 9.131543 10.904430 7.023332 8.939189 39 H 9.432253 7.372534 9.480006 5.012408 8.078931 40 H 7.115664 6.447323 7.558729 2.743556 5.624001 41 H 3.368800 5.267265 4.217362 3.169807 4.519809 42 H 3.389592 7.975367 4.828821 6.929638 6.059532 43 H 2.135645 7.996762 4.100764 6.553034 4.571489 44 H 2.804014 5.153284 2.682078 3.640361 2.559996 45 H 4.103362 4.595580 3.788891 2.553408 3.023856 46 H 4.246716 7.401176 6.238261 2.643505 3.062083 47 H 4.425519 8.584373 6.822383 3.876357 2.513193 48 H 3.063955 7.871545 5.722876 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306002 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301088 4.958710 4.304702 0.000000 40 H 4.762715 4.299514 4.957834 2.473057 0.000000 41 H 8.204919 8.804654 10.087204 7.322813 5.421538 42 H 11.087155 12.242909 13.917213 11.564577 9.479926 43 H 9.721106 11.165581 13.133854 11.535439 9.225532 44 H 6.026041 7.104768 9.056836 8.291888 6.097335 45 H 4.824815 5.524735 7.339090 6.661982 4.587027 46 H 5.804361 6.869493 8.445819 6.372169 4.036726 47 H 5.371375 6.958497 8.858201 7.542228 5.155817 48 H 6.700592 8.106206 9.917880 8.081836 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982106 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490739 6.394848 6.057786 4.762342 4.402296 47 H 4.891834 6.871892 5.983861 4.906833 4.821752 48 H 3.550200 5.130737 4.544285 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304981 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828282626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000031 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3148 1517. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000007 0.000000185 0.000000021 2 9 0.000000276 0.000000798 0.000000478 3 9 -0.000000004 0.000000737 0.000000089 4 8 0.000000013 0.000000111 -0.000000119 5 7 0.000000371 -0.000000180 0.000000560 6 7 0.000000195 -0.000000144 0.000000390 7 7 0.000000763 -0.000000133 0.000000729 8 7 -0.000000129 -0.000000134 -0.000000296 9 7 -0.000000497 -0.000001652 -0.000000946 10 6 0.000000445 -0.000000442 0.000000501 11 6 0.000000376 -0.000000024 0.000000729 12 6 0.000000307 0.000000165 0.000000326 13 6 0.000000014 0.000000388 0.000000054 14 6 -0.000000060 0.000000320 -0.000000048 15 6 -0.000000216 0.000000668 -0.000000202 16 6 -0.000000076 0.000000241 0.000000088 17 6 -0.000000176 -0.000000140 -0.000000145 18 6 -0.000000100 -0.000000149 -0.000000342 19 6 -0.000000237 -0.000001515 -0.000000634 20 6 -0.000000192 -0.000000600 -0.000000428 21 6 -0.000000196 -0.000000782 -0.000000349 22 6 -0.000000324 -0.000001081 -0.000000525 23 6 -0.000000331 -0.000001152 -0.000000666 24 6 -0.000000330 -0.000000893 -0.000000657 25 6 -0.000000346 -0.000000612 -0.000000556 26 6 0.000000085 0.000000520 0.000000216 27 6 -0.000000015 0.000000533 0.000000165 28 6 0.000000026 0.000000766 0.000000213 29 6 0.000000179 0.000001000 0.000000353 30 6 0.000000188 0.000001026 0.000000502 31 6 0.000000175 0.000000779 0.000000408 32 1 0.000000466 -0.000000611 0.000000522 33 1 0.000000485 0.000000333 0.000000685 34 1 -0.000000065 -0.000000164 0.000000028 35 1 0.000000019 0.000000592 0.000000141 36 1 -0.000000151 -0.000000247 -0.000000203 37 1 -0.000000135 -0.000000780 -0.000000294 38 1 -0.000000239 -0.000001274 -0.000000521 39 1 -0.000000391 -0.000000963 -0.000000740 40 1 -0.000000289 -0.000000445 -0.000000502 41 1 -0.000000057 0.000000343 -0.000000013 42 1 0.000000157 0.000001185 0.000000420 43 1 0.000000281 0.000001214 0.000000583 44 1 0.000000335 0.000000314 0.000000538 45 1 0.000000267 -0.000000063 0.000000277 46 1 -0.000000322 0.000000459 -0.000000358 47 1 -0.000000319 0.000000696 -0.000000312 48 1 -0.000000220 0.000000808 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001652 RMS 0.000000510 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 0.000000050 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= -1.82D-11 DEPred=-1.74D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00310 0.00327 0.00406 0.00741 Eigenvalues --- 0.00950 0.00961 0.01119 0.01386 0.01637 Eigenvalues --- 0.01805 0.01908 0.02049 0.02075 0.02079 Eigenvalues --- 0.02139 0.02149 0.02172 0.02185 0.02193 Eigenvalues --- 0.02198 0.02211 0.02218 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02294 0.02405 Eigenvalues --- 0.02456 0.02499 0.03171 0.04571 0.04719 Eigenvalues --- 0.04856 0.05024 0.05425 0.05545 0.05598 Eigenvalues --- 0.05707 0.05903 0.06479 0.06715 0.07118 Eigenvalues --- 0.07406 0.08530 0.08587 0.09770 0.12686 Eigenvalues --- 0.15012 0.15464 0.15721 0.15876 0.15954 Eigenvalues --- 0.15973 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16021 0.16047 0.16154 0.16842 0.18236 Eigenvalues --- 0.18927 0.19356 0.20631 0.21900 0.22179 Eigenvalues --- 0.22209 0.22904 0.23126 0.23401 0.23913 Eigenvalues --- 0.24342 0.24564 0.24819 0.24932 0.25009 Eigenvalues --- 0.25113 0.25165 0.25762 0.26031 0.26786 Eigenvalues --- 0.27506 0.28578 0.29507 0.29810 0.30733 Eigenvalues --- 0.32347 0.33376 0.34455 0.34500 0.34555 Eigenvalues --- 0.34689 0.34737 0.34823 0.34999 0.35337 Eigenvalues --- 0.35419 0.35464 0.35476 0.35491 0.35497 Eigenvalues --- 0.35662 0.35884 0.35976 0.36533 0.36837 Eigenvalues --- 0.39914 0.40594 0.40980 0.41891 0.42428 Eigenvalues --- 0.42971 0.44261 0.45506 0.45852 0.46731 Eigenvalues --- 0.46901 0.46973 0.47484 0.47727 0.47794 Eigenvalues --- 0.48101 0.48264 0.49200 0.51292 0.52261 Eigenvalues --- 0.52715 0.54069 0.54427 0.56606 0.59545 Eigenvalues --- 0.62860 0.68173 1.26419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.97522560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91166451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 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0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.001818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693354 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366903 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117569 10.929023 5.949319 7 7 0 2.699241 12.613261 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213636 11.972955 10 6 0 3.042221 11.800590 5.588999 11 6 0 1.476799 12.202158 4.271311 12 6 0 -0.110676 10.433589 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807161 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114992 6.362611 10.059539 22 6 0 0.815609 5.789127 10.909366 23 6 0 2.015265 5.284084 10.388634 24 6 0 2.268893 5.361923 9.013073 25 6 0 1.328602 5.934754 8.171808 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724346 0.662984 29 6 0 0.330573 10.509349 0.053108 30 6 0 -0.787961 10.870528 0.796544 31 6 0 -0.899102 10.438702 2.107757 32 1 0 3.996885 11.854825 6.095012 33 1 0 0.828089 12.596883 3.501699 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069970 8.956133 37 1 0 -1.028794 6.769996 10.479511 38 1 0 0.624078 5.737013 11.975679 39 1 0 3.197526 4.971248 8.610947 40 1 0 1.519692 5.988987 7.105926 41 1 0 1.957299 8.680198 2.419937 42 1 0 0.453406 10.828076 -0.975820 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940586 11.085167 4.835913 45 1 0 -0.253854 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884179 5.596080 2.841713 0.000000 6 N 5.924568 5.184269 6.195325 3.083105 1.348469 7 N 7.625231 5.329503 5.637040 4.488322 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343262 12.684795 13.144404 9.009734 10.158724 10 C 7.206046 5.845279 6.167921 4.057589 2.080651 11 C 6.591859 4.021898 5.238921 3.800804 1.344810 12 C 4.083775 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975555 9.159447 20 C 3.979954 7.629230 9.471603 4.749108 6.043874 21 C 4.695788 8.720699 10.828842 6.073239 7.042213 22 C 6.069737 9.945710 11.625141 6.959518 7.950922 23 C 6.759702 10.211075 11.205362 6.762099 7.992364 24 C 6.292599 9.302073 9.900020 5.603858 7.127832 25 C 4.977784 7.982726 8.962358 4.465688 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920198 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814229 4.782424 3.122707 33 H 6.776765 3.415757 5.039115 4.288977 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224170 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840444 37 H 4.419718 8.732420 11.359621 6.576986 7.296844 38 H 6.766780 10.808884 12.674555 7.981894 8.802120 39 H 7.118226 9.741423 9.737776 5.790563 7.452453 40 H 4.921526 7.361519 7.951023 3.613985 5.602401 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149058 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649287 5.472426 2.619525 5.173622 47 H 3.462973 4.387732 6.570558 3.938629 5.954220 48 H 4.608687 3.469746 4.877629 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424524 0.000000 9 N 9.170167 11.255051 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941731 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369463 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888376 5.976503 17 C 6.020388 8.031612 2.305366 7.756217 7.336375 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236733 10.379939 6.482613 1.162374 9.093418 20 C 5.620828 7.858182 2.461103 5.390008 6.842561 21 C 6.536847 8.789910 3.730631 4.829831 7.715267 22 C 7.260558 9.511180 4.874979 3.508203 8.330774 23 C 7.182153 9.390756 5.085882 2.591264 8.158186 24 C 6.356264 8.521670 4.248214 3.509325 7.333400 25 C 5.523102 7.716478 2.867576 4.831462 6.634413 26 C 4.024348 4.365370 4.423073 11.339431 4.652807 27 C 4.398196 4.471400 5.180075 11.507104 4.775509 28 C 5.483745 5.048001 6.529367 12.820882 5.623654 29 C 6.175337 5.506991 7.203678 13.910732 6.298129 30 C 5.915794 5.416899 6.684520 13.782177 6.205073 31 C 4.909004 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347617 9.643243 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126279 3.320697 10.941708 6.139025 36 H 6.889743 8.921497 3.349247 7.712526 8.190131 37 H 6.907948 9.116563 4.071851 5.633648 8.111544 38 H 8.093486 10.325593 5.833749 3.490123 9.132583 39 H 6.614050 8.664799 4.888198 3.492589 7.469685 40 H 5.108734 7.194901 2.520193 5.646024 6.196281 41 H 4.188011 4.537489 4.923206 10.699307 4.577866 42 H 7.123003 6.232876 8.277093 14.912506 7.123524 43 H 6.712354 6.088913 7.445593 14.694865 6.974693 44 H 3.258277 3.957386 4.081758 10.967688 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632350 6.953056 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559634 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960328 8.921262 8.914421 9.256571 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374825 6.405207 6.524103 6.142547 6.763524 22 C 9.253535 7.483980 7.589957 7.340135 7.878862 23 C 9.250477 7.671631 7.622059 7.537870 7.927691 24 C 8.360653 6.825197 6.589763 6.593711 6.867655 25 C 7.383508 5.626580 5.334344 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661768 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108361 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125002 5.740462 5.871530 4.948571 5.669216 37 H 8.621375 6.561144 6.817619 6.309320 7.040841 38 H 10.093687 8.347095 8.552891 8.271611 8.857398 39 H 8.606938 7.280575 6.930184 7.069572 7.210348 40 H 6.829376 5.136002 4.615301 4.607073 4.786769 41 H 4.007825 3.822480 2.724038 3.860045 3.813593 42 H 5.519766 6.129056 5.434472 6.172759 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284733 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363233 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902632 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935450 7.048812 8.888698 7.142666 33 H 5.722141 7.618962 7.213457 11.283109 8.076523 34 H 2.428646 4.176598 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183016 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897266 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135204 5.003147 9.874848 6.123348 45 H 2.552589 3.919494 3.531086 8.120787 4.475391 46 H 2.763941 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480672 4.392888 9.428872 5.578471 48 H 3.434301 5.703893 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072278 9.025011 7.915828 6.705349 27 C 8.696283 9.603538 9.356625 8.133939 7.049402 28 C 10.079067 10.986589 10.715477 9.471068 8.410976 29 C 10.840786 11.847958 11.703191 10.513518 9.372101 30 C 10.323628 11.430715 11.448783 10.353764 9.123389 31 C 8.969960 10.100847 10.180204 9.137465 7.875337 32 H 7.923978 8.372049 8.095470 7.325217 6.817628 33 H 9.097297 10.060776 10.115151 9.208463 8.151343 34 H 5.105030 5.998752 5.843247 4.725094 3.531856 35 H 6.800762 8.070043 8.397787 7.540982 6.166327 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387657 6.404432 42 H 11.918163 12.914327 12.740724 11.530516 10.411035 43 H 11.054337 12.213629 12.314748 11.265666 10.002670 44 H 7.090163 8.247369 8.557005 7.778492 6.542489 45 H 5.419011 6.518346 6.813476 6.092261 4.902038 46 H 6.434163 7.420869 7.299969 6.144544 4.914868 47 H 6.773742 7.929624 8.085242 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608484 6.429644 7.194217 7.206758 33 H 3.141584 3.656976 4.065559 4.061786 3.593019 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336223 9.142086 10.511772 11.159772 10.518185 38 H 10.051643 10.628420 12.013637 12.845585 12.382241 39 H 8.137885 8.171031 9.453974 10.588984 10.571211 40 H 5.884056 6.111590 7.450800 8.461083 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439411 5.222376 47 H 4.004458 4.723487 5.636186 5.957632 5.403753 48 H 2.662977 3.187351 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771792 3.478053 0.000000 36 H 7.849494 8.739699 8.543087 5.218980 5.204583 37 H 9.141252 8.386701 9.278495 5.635013 6.814618 38 H 11.036387 9.131577 10.904484 7.023349 8.939197 39 H 9.432226 7.372416 9.479923 5.012380 8.078922 40 H 7.115632 6.447208 7.558641 2.743510 5.623991 41 H 3.368800 5.267290 4.217314 3.169806 4.519809 42 H 3.389592 7.975407 4.828793 6.929637 6.059533 43 H 2.135646 7.996791 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023850 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322778 5.421495 42 H 11.087156 12.242938 13.917233 11.564545 9.479892 43 H 9.721112 11.165613 13.133879 11.535412 9.225502 44 H 6.026066 7.104834 9.056886 8.291855 6.097293 45 H 4.824831 5.524801 7.339139 6.661947 4.586978 46 H 5.804353 6.869480 8.445808 6.372183 4.036748 47 H 5.371363 6.958470 8.858180 7.542250 5.155848 48 H 6.700585 8.106199 9.917873 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762345 4.402297 47 H 4.891828 6.871886 5.983858 4.906838 4.821750 48 H 3.550197 5.130729 4.544279 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830284206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000033 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000121 0.000000223 -0.000000017 2 9 0.000000255 0.000000811 0.000000456 3 9 -0.000000010 0.000000754 0.000000094 4 8 -0.000000023 0.000000093 -0.000000179 5 7 0.000000365 0.000000121 0.000000379 6 7 0.000000445 -0.000000386 0.000000552 7 7 0.000000320 -0.000000107 0.000000559 8 7 -0.000000245 0.000000031 -0.000000157 9 7 -0.000000432 -0.000001672 -0.000000893 10 6 0.000000419 -0.000000562 0.000000585 11 6 0.000000484 0.000000093 0.000000699 12 6 0.000000357 0.000000000 0.000000324 13 6 0.000000146 0.000000394 0.000000184 14 6 -0.000000034 0.000000390 0.000000031 15 6 -0.000000265 0.000000566 -0.000000207 16 6 -0.000000033 0.000000124 -0.000000160 17 6 -0.000000020 -0.000000049 -0.000000270 18 6 -0.000000143 -0.000000468 -0.000000075 19 6 -0.000000385 -0.000001478 -0.000000766 20 6 -0.000000227 -0.000000523 -0.000000378 21 6 -0.000000185 -0.000000797 -0.000000516 22 6 -0.000000134 -0.000001090 -0.000000557 23 6 -0.000000398 -0.000001104 -0.000000619 24 6 -0.000000433 -0.000000914 -0.000000679 25 6 -0.000000247 -0.000000666 -0.000000438 26 6 0.000000136 0.000000530 0.000000194 27 6 0.000000065 0.000000515 0.000000098 28 6 0.000000005 0.000000759 0.000000234 29 6 0.000000168 0.000001020 0.000000345 30 6 0.000000209 0.000001018 0.000000476 31 6 0.000000103 0.000000852 0.000000346 32 1 0.000000501 -0.000000606 0.000000545 33 1 0.000000554 0.000000291 0.000000814 34 1 -0.000000141 -0.000000060 0.000000009 35 1 0.000000046 0.000000624 0.000000151 36 1 -0.000000080 -0.000000243 -0.000000165 37 1 -0.000000122 -0.000000725 -0.000000289 38 1 -0.000000215 -0.000001251 -0.000000522 39 1 -0.000000416 -0.000000991 -0.000000707 40 1 -0.000000324 -0.000000492 -0.000000496 41 1 -0.000000066 0.000000362 -0.000000004 42 1 0.000000167 0.000001179 0.000000434 43 1 0.000000278 0.000001210 0.000000603 44 1 0.000000341 0.000000279 0.000000479 45 1 0.000000206 -0.000000001 0.000000353 46 1 -0.000000320 0.000000466 -0.000000365 47 1 -0.000000329 0.000000678 -0.000000326 48 1 -0.000000223 0.000000802 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000510 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 0.000000043 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= -2.27D-11 DEPred=-2.00D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00295 0.00326 0.00404 0.00751 Eigenvalues --- 0.00954 0.00960 0.01124 0.01380 0.01638 Eigenvalues --- 0.01804 0.01911 0.02050 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02185 0.02193 Eigenvalues --- 0.02198 0.02211 0.02218 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02294 0.02408 Eigenvalues --- 0.02456 0.02499 0.03178 0.04572 0.04723 Eigenvalues --- 0.04896 0.05019 0.05421 0.05544 0.05600 Eigenvalues --- 0.05682 0.05921 0.06509 0.06719 0.07114 Eigenvalues --- 0.07412 0.08533 0.08595 0.09776 0.12679 Eigenvalues --- 0.14963 0.15469 0.15756 0.15887 0.15955 Eigenvalues --- 0.15973 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16021 0.16047 0.16154 0.16836 0.18284 Eigenvalues --- 0.18969 0.19356 0.20635 0.21921 0.22199 Eigenvalues --- 0.22256 0.22911 0.23137 0.23407 0.23909 Eigenvalues --- 0.24338 0.24552 0.24821 0.24938 0.25012 Eigenvalues --- 0.25114 0.25168 0.25761 0.26073 0.26761 Eigenvalues --- 0.27496 0.28580 0.29503 0.29787 0.30714 Eigenvalues --- 0.32335 0.33369 0.34456 0.34501 0.34555 Eigenvalues --- 0.34691 0.34745 0.34826 0.35003 0.35338 Eigenvalues --- 0.35419 0.35463 0.35475 0.35491 0.35498 Eigenvalues --- 0.35662 0.35880 0.35976 0.36536 0.36853 Eigenvalues --- 0.39908 0.40608 0.40999 0.41894 0.42431 Eigenvalues --- 0.42963 0.44280 0.45504 0.45902 0.46720 Eigenvalues --- 0.46890 0.46972 0.47501 0.47715 0.47859 Eigenvalues --- 0.48101 0.48278 0.49184 0.51376 0.52281 Eigenvalues --- 0.52624 0.54046 0.54449 0.56591 0.59551 Eigenvalues --- 0.62773 0.68218 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.92167620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94038041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.946880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382603 9.366918 -0.039967 4 8 0 1.081473 8.427445 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117575 10.929020 5.949304 7 7 0 2.699217 12.613283 4.557544 8 7 0 -0.488849 7.381083 6.490148 9 7 0 3.764177 4.213629 11.972958 10 6 0 3.042216 11.800599 5.588985 11 6 0 1.476775 12.202174 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193675 4.182002 14 6 0 -1.352208 8.341257 4.377537 15 6 0 -1.363534 7.116939 3.455191 16 6 0 -1.474792 7.893210 5.807157 17 6 0 -2.183717 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979993 4.694073 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114977 6.362644 10.059543 22 6 0 0.815622 5.789160 10.909371 23 6 0 2.015261 5.284080 10.388636 24 6 0 2.268875 5.361884 9.013070 25 6 0 1.328586 5.934716 8.171804 26 6 0 0.066466 9.647614 2.732748 27 6 0 1.182926 9.292709 1.975278 28 6 0 1.296069 9.724356 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996885 11.854834 6.094988 33 1 0 0.828053 12.596906 3.501725 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974565 4.140772 36 1 0 -2.733749 7.069975 8.956134 37 1 0 -1.028764 6.770060 10.479516 38 1 0 0.624103 5.737074 11.975688 39 1 0 3.197495 4.971180 8.610942 40 1 0 1.519664 5.988922 7.105918 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453413 10.828088 -0.975815 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940591 11.085155 4.835919 45 1 0 -0.253851 10.109008 6.146636 46 1 0 -0.481160 6.499087 3.637251 47 1 0 -2.256671 6.513192 3.635042 48 1 0 -1.363549 7.424948 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439564 3.884174 5.596076 2.841719 0.000000 6 N 5.924571 5.184264 6.195302 3.083100 1.348469 7 N 7.625223 5.329491 5.637041 4.488337 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371714 9 N 9.343261 12.684794 13.144410 9.009736 10.158731 10 C 7.206046 5.845270 6.167901 4.057593 2.080651 11 C 6.591847 4.021888 5.238934 3.800822 1.344810 12 C 4.083766 3.010825 5.824291 2.419701 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712794 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521315 4.976121 5.916612 18 C 2.540814 6.345489 8.773195 4.072118 5.333788 19 C 8.183771 11.568649 12.244539 7.975557 9.159454 20 C 3.979953 7.629227 9.471606 4.749109 6.043875 21 C 4.695788 8.720685 10.828835 6.073229 7.042189 22 C 6.069738 9.945698 11.625136 6.959509 7.950903 23 C 6.759701 10.211074 11.205368 6.762101 7.992369 24 C 6.292597 9.302082 9.900036 5.603871 7.127861 25 C 4.977782 7.982735 8.962374 4.465704 6.104540 26 C 5.259926 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647008 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708990 31 C 5.599933 1.353007 4.065834 3.683852 3.679082 32 H 7.991428 6.920442 6.814200 4.782425 3.122707 33 H 6.776746 3.415746 5.039150 4.289000 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230744 35 H 2.842510 2.285094 6.224171 3.355001 4.112743 36 H 2.448123 7.241667 10.601077 6.039941 6.840436 37 H 4.419719 8.732395 11.359605 6.576967 7.296799 38 H 6.766781 10.808865 12.674544 7.981881 8.802087 39 H 7.118225 9.741440 9.737802 5.790585 7.452501 40 H 4.921524 7.361539 7.951050 3.614017 5.602457 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988897 6.115123 43 H 7.361158 2.554501 4.507395 5.764526 5.439581 44 H 4.149041 2.310303 6.145749 3.358953 2.072496 45 H 3.492318 3.839084 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472433 2.619523 5.173625 47 H 3.462981 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877634 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424533 0.000000 9 N 9.170179 11.255074 7.627727 0.000000 10 C 1.320773 1.357194 5.728231 9.941753 0.000000 11 C 2.201628 1.321097 5.659485 11.329795 2.085211 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733296 6.923216 3.169513 10.357365 6.774982 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031607 2.305366 7.756215 7.336377 18 C 5.232963 7.358983 1.377499 6.858757 6.538027 19 C 8.236744 10.379960 6.482613 1.162374 9.093439 20 C 5.620836 7.858191 2.461103 5.390008 6.842573 21 C 6.536829 8.789890 3.730627 4.829831 7.715252 22 C 7.260545 9.511167 4.874977 3.508204 8.330764 23 C 7.182164 9.390774 5.085882 2.591265 8.158205 24 C 6.356301 8.521719 4.248216 3.509324 7.333449 25 C 5.523140 7.716525 2.867580 4.831462 6.634461 26 C 4.024336 4.365369 4.423074 11.339433 4.652797 27 C 4.398177 4.471403 5.180077 11.507108 4.775495 28 C 5.483724 5.047999 6.529369 12.820886 5.623635 29 C 6.175318 5.506982 7.203679 13.910735 6.298109 30 C 5.915779 5.416887 6.684520 13.782179 6.205056 31 C 4.908993 4.866018 5.359353 12.562637 5.432097 32 H 2.100039 2.150098 6.347630 9.643272 1.081838 33 H 3.230380 2.148552 6.153837 12.274443 3.145358 34 H 3.243617 5.022898 1.912374 8.158650 4.380870 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889746 8.921489 3.349247 7.712522 8.190132 37 H 6.907910 9.116515 4.071844 5.633649 8.111504 38 H 8.093458 10.325561 5.833745 3.490123 9.132556 39 H 6.614105 8.664874 4.888203 3.492588 7.469759 40 H 5.108798 7.194978 2.520200 5.646024 6.196357 41 H 4.187991 4.537498 4.923209 10.699312 4.577854 42 H 7.122983 6.232866 8.277094 14.912510 7.123502 43 H 6.712341 6.088897 7.445593 14.694866 6.974675 44 H 3.258280 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632346 6.953066 2.986134 9.629653 6.658039 47 H 6.632449 7.913466 3.468438 10.538476 7.736458 48 H 6.078358 6.931869 4.176264 11.318946 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669654 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368317 8.960325 8.921263 8.914421 9.256570 20 C 7.381183 5.359474 5.277397 4.930074 5.474199 21 C 8.374800 6.405181 6.524090 6.142543 6.763529 22 C 9.253516 7.483958 7.589947 7.340132 7.878866 23 C 9.250487 7.671627 7.622059 7.537870 7.927691 24 C 8.360692 6.825211 6.589774 6.593714 6.867651 25 C 7.383545 5.626597 5.334356 5.232070 5.558021 26 C 3.298782 2.514298 1.523581 2.534667 2.995186 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211916 6.626286 7.625633 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384361 2.658529 1.921932 2.474184 3.066786 35 H 4.903007 2.737001 2.167597 1.093569 2.154115 36 H 8.124988 5.740451 5.871527 4.948571 5.669221 37 H 8.621325 6.561102 6.817596 6.309312 7.040848 38 H 10.093652 8.347064 8.552875 8.271606 8.857404 39 H 8.606999 7.280603 6.930203 7.069577 7.210342 40 H 6.829441 5.136038 4.615327 4.607080 4.786759 41 H 4.007843 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348918 44 H 2.722161 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237132 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157666 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750404 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742906 29 C 6.573631 8.983751 8.546845 12.902636 9.541018 30 C 5.868765 8.213548 7.959215 12.722954 9.089300 31 C 4.527305 6.851782 6.606902 11.482586 7.761151 32 H 6.761403 7.935458 7.048825 8.888726 7.142683 33 H 5.722138 7.618945 7.213452 11.283120 8.076523 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066777 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591613 2.151519 41 H 4.885888 7.127898 6.267912 9.752881 6.897269 42 H 7.638075 10.050685 9.623496 13.920342 10.611524 43 H 6.514261 8.774737 8.661643 13.617504 9.866466 44 H 3.378933 5.135187 5.003135 9.874842 6.123337 45 H 2.552588 3.919484 3.531077 8.120780 4.475382 46 H 2.763942 4.792925 4.183514 8.565964 5.078978 47 H 2.689585 4.480680 4.392892 9.428872 5.578474 48 H 3.434301 5.703897 5.399618 10.234306 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072269 9.025012 7.915840 6.705362 27 C 8.696274 9.603530 9.356628 8.133953 7.049416 28 C 10.079059 10.986582 10.715481 9.471082 8.410990 29 C 10.840776 11.847950 11.703194 10.513531 9.372115 30 C 10.323616 11.430705 11.448783 10.353776 9.123401 31 C 8.969948 10.100836 10.180203 9.137476 7.875348 32 H 7.923967 8.372044 8.095496 7.325273 6.817682 33 H 9.097269 10.060755 10.115158 9.208498 8.151377 34 H 5.105021 5.998745 5.843248 4.725106 3.531870 35 H 6.800757 8.070039 8.397787 7.540985 6.166331 36 H 2.928446 4.248960 5.272057 5.286498 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247969 9.040578 8.662399 7.387673 6.404448 42 H 11.918153 12.914319 12.740727 11.530529 10.411049 43 H 11.054324 12.213618 12.314747 11.265676 10.002680 44 H 7.090133 8.247343 8.556997 7.778502 6.542501 45 H 5.418982 6.518321 6.813469 6.092272 4.902053 46 H 6.434170 7.420874 7.299969 6.144538 4.914861 47 H 6.773753 7.929633 8.085243 7.122448 5.811275 48 H 7.826410 8.928561 8.928057 7.816280 6.534849 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608464 6.429618 7.194191 7.206737 33 H 3.141602 3.657006 4.065590 4.061806 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336201 9.142068 10.511753 11.159752 10.518163 38 H 10.051627 10.628407 12.013624 12.845571 12.382225 39 H 8.137906 8.171055 9.453998 10.589007 10.571231 40 H 5.884082 6.111618 7.450827 8.461108 8.304420 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662980 3.187355 3.924480 4.233587 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012219 4.960234 0.000000 35 H 2.828393 7.117701 4.771786 3.478053 0.000000 36 H 7.849490 8.739706 8.543066 5.218979 5.204583 37 H 9.141229 8.386666 9.278441 5.634995 6.814609 38 H 11.036371 9.131554 10.904446 7.023337 8.939191 39 H 9.432245 7.372499 9.479981 5.012400 8.078928 40 H 7.115655 6.447288 7.558702 2.743542 5.623998 41 H 3.368800 5.267271 4.217348 3.169807 4.519809 42 H 3.389592 7.975378 4.828813 6.929638 6.059532 43 H 2.135645 7.996770 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640361 2.559997 45 H 4.103362 4.595578 3.788893 2.553409 3.023854 46 H 4.246714 7.401175 6.238253 2.643506 3.062083 47 H 4.425519 8.584372 6.822380 3.876357 2.513193 48 H 3.063954 7.871547 5.722870 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804661 10.087210 7.322803 5.421525 42 H 11.087155 12.242918 13.917219 11.564568 9.479917 43 H 9.721108 11.165590 13.133861 11.535431 9.225523 44 H 6.026048 7.104787 9.056850 8.291878 6.097322 45 H 4.824820 5.524754 7.339105 6.661971 4.587012 46 H 5.804359 6.869489 8.445816 6.372174 4.036733 47 H 5.371372 6.958489 8.858194 7.542235 5.155827 48 H 6.700590 8.106204 9.917878 8.081838 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490737 6.394846 6.057784 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821751 48 H 3.550200 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828851609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000023 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2653 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3294 3011. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000016 0.000000180 0.000000033 2 9 0.000000244 0.000000816 0.000000492 3 9 -0.000000019 0.000000741 0.000000110 4 8 0.000000002 0.000000079 -0.000000064 5 7 0.000000250 -0.000000204 0.000000544 6 7 0.000000298 -0.000000219 0.000000391 7 7 0.000000735 -0.000000208 0.000000822 8 7 -0.000000073 -0.000000144 -0.000000316 9 7 -0.000000471 -0.000001666 -0.000000918 10 6 0.000000469 -0.000000308 0.000000445 11 6 0.000000497 0.000000054 0.000000690 12 6 0.000000253 0.000000162 0.000000346 13 6 0.000000012 0.000000316 0.000000097 14 6 -0.000000064 0.000000384 -0.000000024 15 6 -0.000000228 0.000000650 -0.000000207 16 6 -0.000000095 0.000000244 -0.000000002 17 6 -0.000000210 -0.000000150 -0.000000150 18 6 -0.000000171 -0.000000147 -0.000000264 19 6 -0.000000323 -0.000001467 -0.000000722 20 6 -0.000000188 -0.000000603 -0.000000390 21 6 -0.000000203 -0.000000789 -0.000000347 22 6 -0.000000305 -0.000001086 -0.000000514 23 6 -0.000000304 -0.000001167 -0.000000638 24 6 -0.000000308 -0.000000917 -0.000000633 25 6 -0.000000325 -0.000000615 -0.000000553 26 6 0.000000072 0.000000538 0.000000230 27 6 0.000000011 0.000000532 0.000000133 28 6 0.000000031 0.000000782 0.000000183 29 6 0.000000159 0.000000994 0.000000385 30 6 0.000000221 0.000001018 0.000000463 31 6 0.000000191 0.000000784 0.000000385 32 1 0.000000428 -0.000000627 0.000000511 33 1 0.000000464 0.000000322 0.000000683 34 1 -0.000000052 -0.000000110 -0.000000059 35 1 0.000000024 0.000000591 0.000000143 36 1 -0.000000125 -0.000000235 -0.000000224 37 1 -0.000000117 -0.000000771 -0.000000295 38 1 -0.000000233 -0.000001264 -0.000000525 39 1 -0.000000398 -0.000000970 -0.000000739 40 1 -0.000000294 -0.000000452 -0.000000512 41 1 -0.000000045 0.000000335 -0.000000004 42 1 0.000000158 0.000001182 0.000000431 43 1 0.000000283 0.000001211 0.000000593 44 1 0.000000332 0.000000311 0.000000524 45 1 0.000000250 -0.000000066 0.000000301 46 1 -0.000000317 0.000000451 -0.000000355 47 1 -0.000000314 0.000000703 -0.000000309 48 1 -0.000000222 0.000000807 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000509 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 0.000000036 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= 5.73D-11 DEPred=-9.95D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00307 0.00325 0.00405 0.00742 Eigenvalues --- 0.00949 0.00960 0.01120 0.01384 0.01638 Eigenvalues --- 0.01805 0.01909 0.02049 0.02075 0.02079 Eigenvalues --- 0.02139 0.02149 0.02173 0.02185 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02294 0.02405 Eigenvalues --- 0.02456 0.02499 0.03174 0.04572 0.04723 Eigenvalues --- 0.04858 0.05021 0.05429 0.05545 0.05598 Eigenvalues --- 0.05710 0.05905 0.06487 0.06719 0.07125 Eigenvalues --- 0.07409 0.08531 0.08593 0.09774 0.12687 Eigenvalues --- 0.14999 0.15471 0.15736 0.15878 0.15954 Eigenvalues --- 0.15972 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16021 0.16047 0.16156 0.16847 0.18240 Eigenvalues --- 0.18935 0.19364 0.20652 0.21903 0.22188 Eigenvalues --- 0.22208 0.22906 0.23127 0.23405 0.23912 Eigenvalues --- 0.24347 0.24572 0.24826 0.24934 0.25013 Eigenvalues --- 0.25118 0.25176 0.25761 0.26044 0.26787 Eigenvalues --- 0.27512 0.28589 0.29508 0.29807 0.30726 Eigenvalues --- 0.32351 0.33373 0.34455 0.34501 0.34555 Eigenvalues --- 0.34690 0.34735 0.34823 0.35016 0.35338 Eigenvalues --- 0.35419 0.35464 0.35474 0.35491 0.35498 Eigenvalues --- 0.35662 0.35888 0.35977 0.36537 0.36837 Eigenvalues --- 0.39898 0.40602 0.41004 0.41899 0.42431 Eigenvalues --- 0.42967 0.44274 0.45506 0.45854 0.46720 Eigenvalues --- 0.46888 0.46972 0.47490 0.47723 0.47818 Eigenvalues --- 0.48103 0.48290 0.49184 0.51302 0.52261 Eigenvalues --- 0.52674 0.54054 0.54431 0.56603 0.59548 Eigenvalues --- 0.62806 0.68179 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.32664005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92238418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 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 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.975012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975538 6.693354 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081470 8.427449 4.474814 5 7 0 1.112732 11.201109 5.092208 6 7 0 2.117570 10.929023 5.949318 7 7 0 2.699240 12.613261 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213636 11.972955 10 6 0 3.042221 11.800590 5.588998 11 6 0 1.476798 12.202158 4.271312 12 6 0 -0.110676 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679762 21 6 0 -0.114992 6.362612 10.059539 22 6 0 0.815609 5.789129 10.909366 23 6 0 2.015265 5.284084 10.388634 24 6 0 2.268892 5.361922 9.013073 25 6 0 1.328601 5.934752 8.171808 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438702 2.107757 32 1 0 3.996886 11.854824 6.095010 33 1 0 0.828087 12.596884 3.501701 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069970 8.956133 37 1 0 -1.028793 6.769999 10.479511 38 1 0 0.624079 5.737016 11.975680 39 1 0 3.197525 4.971246 8.610946 40 1 0 1.519691 5.988985 7.105926 41 1 0 1.957299 8.680199 2.419938 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940586 11.085166 4.835914 45 1 0 -0.253854 10.109017 6.146634 46 1 0 -0.481168 6.499092 3.637253 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884179 5.596080 2.841714 0.000000 6 N 5.924569 5.184269 6.195324 3.083104 1.348469 7 N 7.625231 5.329503 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144404 9.009733 10.158723 10 C 7.206046 5.845279 6.167919 4.057589 2.080651 11 C 6.591859 4.021898 5.238921 3.800805 1.344810 12 C 4.083775 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955524 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975554 9.159447 20 C 3.979954 7.629229 9.471603 4.749108 6.043873 21 C 4.695788 8.720699 10.828841 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205362 6.762099 7.992364 24 C 6.292599 9.302074 9.900021 5.603858 7.127832 25 C 4.977783 7.982726 8.962359 4.465689 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920198 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991425 6.920451 6.814226 4.782424 3.122707 33 H 6.776765 3.415756 5.039117 4.288978 2.135163 34 H 4.102361 4.776291 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448123 7.241673 10.601075 6.039942 6.840444 37 H 4.419718 8.732419 11.359620 6.576985 7.296842 38 H 6.766781 10.808883 12.674554 7.981894 8.802118 39 H 7.118226 9.741423 9.737776 5.790563 7.452454 40 H 4.921526 7.361520 7.951024 3.613986 5.602402 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649287 5.472427 2.619524 5.173622 47 H 3.462973 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170167 11.255051 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941731 0.000000 11 C 2.201628 1.321097 5.659479 11.329780 2.085211 12 C 2.430539 3.599551 3.369462 10.036995 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705466 6.423623 1.304161 8.888376 5.976503 17 C 6.020388 8.031612 2.305366 7.756217 7.336375 18 C 5.232956 7.358979 1.377499 6.858758 6.538019 19 C 8.236732 10.379939 6.482613 1.162374 9.093418 20 C 5.620828 7.858182 2.461103 5.390008 6.842561 21 C 6.536846 8.789909 3.730630 4.829831 7.715267 22 C 7.260557 9.511179 4.874979 3.508204 8.330774 23 C 7.182153 9.390756 5.085882 2.591264 8.158186 24 C 6.356265 8.521671 4.248214 3.509325 7.333401 25 C 5.523103 7.716479 2.867576 4.831462 6.634414 26 C 4.024348 4.365369 4.423073 11.339431 4.652806 27 C 4.398195 4.471399 5.180075 11.507104 4.775508 28 C 5.483744 5.048000 6.529367 12.820881 5.623652 29 C 6.175336 5.506990 7.203678 13.910731 6.298127 30 C 5.915793 5.416898 6.684520 13.782177 6.205072 31 C 4.909003 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347618 9.643243 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243617 5.022884 1.912372 8.158648 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889743 8.921497 3.349247 7.712525 8.190131 37 H 6.907946 9.116560 4.071850 5.633648 8.111543 38 H 8.093484 10.325591 5.833749 3.490123 9.132582 39 H 6.614051 8.664801 4.888198 3.492589 7.469687 40 H 5.108735 7.194904 2.520193 5.646024 6.196283 41 H 4.188009 4.537489 4.923206 10.699306 4.577864 42 H 7.123002 6.232875 8.277093 14.912506 7.123522 43 H 6.712354 6.088912 7.445593 14.694864 6.974692 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516942 4.185358 2.759494 9.211198 3.746531 46 H 5.632350 6.953056 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782508 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264952 3.667700 4.343322 19 C 10.368303 8.960327 8.921262 8.914421 9.256571 20 C 7.381179 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405205 6.524102 6.142547 6.763524 22 C 9.253533 7.483978 7.589956 7.340135 7.878862 23 C 9.250477 7.671630 7.622059 7.537870 7.927691 24 C 8.360654 6.825197 6.589763 6.593711 6.867655 25 C 7.383509 5.626580 5.334344 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380896 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902129 34 H 4.384348 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125001 5.740462 5.871530 4.948571 5.669216 37 H 8.621373 6.561142 6.817618 6.309320 7.040841 38 H 10.093685 8.347094 8.552890 8.271611 8.857398 39 H 8.606940 7.280575 6.930184 7.069572 7.210348 40 H 6.829377 5.136003 4.615301 4.607073 4.786769 41 H 4.007826 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004202 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284733 6.757688 27 C 4.868814 7.231235 6.547114 10.517680 7.363233 28 C 6.123172 8.523829 7.899754 11.852430 8.742904 29 C 6.573631 8.983752 8.546845 12.902632 9.541017 30 C 5.868765 8.213551 7.959217 12.722952 9.089300 31 C 4.527306 6.851785 6.606904 11.482585 7.761152 32 H 6.761396 7.935451 7.048813 8.888698 7.142667 33 H 5.722140 7.618961 7.213456 11.283109 8.076523 34 H 2.428647 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752875 6.897266 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661645 13.617503 9.866468 44 H 3.378941 5.135203 5.003147 9.874847 6.123347 45 H 2.552589 3.919494 3.531085 8.120786 4.475390 46 H 2.763941 4.792920 4.183512 8.565965 5.078976 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915828 6.705349 27 C 8.696282 9.603537 9.356624 8.133939 7.049402 28 C 10.079067 10.986588 10.715477 9.471068 8.410976 29 C 10.840785 11.847957 11.703191 10.513518 9.372102 30 C 10.323627 11.430715 11.448783 10.353765 9.123389 31 C 8.969960 10.100846 10.180203 9.137465 7.875337 32 H 7.923977 8.372049 8.095471 7.325219 6.817630 33 H 9.097295 10.060775 10.115151 9.208464 8.151344 34 H 5.105030 5.998752 5.843247 4.725094 3.531856 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662394 7.387658 6.404432 42 H 11.918162 12.914326 12.740724 11.530516 10.411036 43 H 11.054336 12.213629 12.314747 11.265666 10.002670 44 H 7.090161 8.247367 8.557004 7.778492 6.542489 45 H 5.419009 6.518344 6.813475 6.092260 4.902038 46 H 6.434164 7.420869 7.299970 6.144544 4.914868 47 H 6.773743 7.929624 8.085243 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608482 6.429641 7.194215 7.206756 33 H 3.141585 3.656977 4.065561 4.061787 3.593020 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336222 9.142085 10.511771 11.159771 10.518184 38 H 10.051642 10.628419 12.013636 12.845584 12.382241 39 H 8.137886 8.171031 9.453974 10.588985 10.571211 40 H 5.884057 6.111591 7.450801 8.461084 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662977 3.187352 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431599 5.012213 4.960218 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739700 8.543086 5.218980 5.204583 37 H 9.141251 8.386700 9.278492 5.635012 6.814618 38 H 11.036387 9.131576 10.904482 7.023348 8.939197 39 H 9.432226 7.372418 9.479924 5.012380 8.078922 40 H 7.115633 6.447210 7.558643 2.743511 5.623991 41 H 3.368800 5.267288 4.217316 3.169806 4.519809 42 H 3.389592 7.975405 4.828794 6.929638 6.059533 43 H 2.135646 7.996789 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682092 3.640364 2.560001 45 H 4.103360 4.595574 3.788898 2.553412 3.023850 46 H 4.246711 7.401175 6.238236 2.643507 3.062083 47 H 4.425517 8.584371 6.822373 3.876357 2.513193 48 H 3.063950 7.871553 5.722856 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087220 7.322778 5.421496 42 H 11.087156 12.242937 13.917232 11.564546 9.479893 43 H 9.721112 11.165613 13.133878 11.535412 9.225502 44 H 6.026065 7.104832 9.056884 8.291855 6.097293 45 H 4.824831 5.524799 7.339137 6.661947 4.586978 46 H 5.804354 6.869481 8.445809 6.372183 4.036747 47 H 5.371363 6.958471 8.858181 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830356077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000022 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2202 1115. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000096 0.000000228 -0.000000018 2 9 0.000000253 0.000000809 0.000000469 3 9 -0.000000015 0.000000754 0.000000103 4 8 -0.000000022 0.000000086 -0.000000134 5 7 0.000000351 0.000000104 0.000000365 6 7 0.000000448 -0.000000436 0.000000562 7 7 0.000000332 -0.000000170 0.000000644 8 7 -0.000000167 -0.000000014 -0.000000121 9 7 -0.000000463 -0.000001657 -0.000000918 10 6 0.000000450 -0.000000452 0.000000518 11 6 0.000000505 0.000000141 0.000000661 12 6 0.000000300 0.000000036 0.000000333 13 6 0.000000119 0.000000339 0.000000175 14 6 -0.000000024 0.000000403 0.000000020 15 6 -0.000000264 0.000000577 -0.000000213 16 6 -0.000000092 0.000000150 -0.000000157 17 6 -0.000000014 -0.000000073 -0.000000260 18 6 -0.000000152 -0.000000440 -0.000000082 19 6 -0.000000156 -0.000001608 -0.000000561 20 6 -0.000000218 -0.000000536 -0.000000380 21 6 -0.000000203 -0.000000769 -0.000000567 22 6 -0.000000330 -0.000001009 -0.000000484 23 6 -0.000000445 -0.000001077 -0.000000695 24 6 -0.000000388 -0.000000908 -0.000000854 25 6 -0.000000334 -0.000000628 -0.000000457 26 6 0.000000117 0.000000541 0.000000201 27 6 0.000000067 0.000000519 0.000000093 28 6 0.000000018 0.000000764 0.000000221 29 6 0.000000160 0.000001014 0.000000361 30 6 0.000000222 0.000001017 0.000000461 31 6 0.000000118 0.000000839 0.000000359 32 1 0.000000491 -0.000000624 0.000000549 33 1 0.000000541 0.000000286 0.000000812 34 1 -0.000000135 -0.000000047 -0.000000037 35 1 0.000000039 0.000000621 0.000000147 36 1 -0.000000085 -0.000000232 -0.000000182 37 1 -0.000000098 -0.000000728 -0.000000283 38 1 -0.000000195 -0.000001249 -0.000000485 39 1 -0.000000390 -0.000001022 -0.000000706 40 1 -0.000000316 -0.000000507 -0.000000482 41 1 -0.000000064 0.000000358 -0.000000005 42 1 0.000000165 0.000001182 0.000000433 43 1 0.000000278 0.000001210 0.000000603 44 1 0.000000343 0.000000279 0.000000483 45 1 0.000000216 -0.000000020 0.000000354 46 1 -0.000000317 0.000000460 -0.000000361 47 1 -0.000000324 0.000000685 -0.000000321 48 1 -0.000000222 0.000000803 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001657 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000052 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -1.73D-11 DEPred=-8.98D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00291 0.00326 0.00405 0.00758 Eigenvalues --- 0.00955 0.00960 0.01117 0.01381 0.01638 Eigenvalues --- 0.01805 0.01912 0.02050 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02185 0.02193 Eigenvalues --- 0.02199 0.02210 0.02218 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02295 0.02409 Eigenvalues --- 0.02455 0.02499 0.03180 0.04572 0.04723 Eigenvalues --- 0.04916 0.05017 0.05421 0.05542 0.05600 Eigenvalues --- 0.05678 0.05937 0.06533 0.06723 0.07121 Eigenvalues --- 0.07414 0.08532 0.08590 0.09779 0.12675 Eigenvalues --- 0.14945 0.15470 0.15771 0.15888 0.15955 Eigenvalues --- 0.15972 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16021 0.16048 0.16154 0.16842 0.18312 Eigenvalues --- 0.18967 0.19351 0.20613 0.21929 0.22196 Eigenvalues --- 0.22283 0.22905 0.23139 0.23413 0.23906 Eigenvalues --- 0.24341 0.24562 0.24825 0.24936 0.25015 Eigenvalues --- 0.25117 0.25180 0.25760 0.26090 0.26759 Eigenvalues --- 0.27494 0.28591 0.29503 0.29776 0.30712 Eigenvalues --- 0.32344 0.33364 0.34455 0.34502 0.34554 Eigenvalues --- 0.34692 0.34747 0.34824 0.35017 0.35338 Eigenvalues --- 0.35419 0.35463 0.35476 0.35491 0.35498 Eigenvalues --- 0.35662 0.35885 0.35978 0.36537 0.36858 Eigenvalues --- 0.39894 0.40612 0.41121 0.41945 0.42428 Eigenvalues --- 0.42958 0.44315 0.45507 0.45804 0.46708 Eigenvalues --- 0.46887 0.46973 0.47502 0.47715 0.47843 Eigenvalues --- 0.48103 0.48293 0.49165 0.51377 0.52296 Eigenvalues --- 0.52609 0.54041 0.54448 0.56592 0.59537 Eigenvalues --- 0.62698 0.68210 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.05049110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93669903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.992006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.975539 6.693351 2 9 0 -1.999296 10.813144 2.800568 3 9 0 2.382607 9.366924 -0.039965 4 8 0 1.081475 8.427444 4.474812 5 7 0 1.112723 11.201111 5.092208 6 7 0 2.117577 10.929019 5.949297 7 7 0 2.699205 12.613295 4.557546 8 7 0 -0.488848 7.381080 6.490146 9 7 0 3.764174 4.213624 11.972960 10 6 0 3.042212 11.800605 5.588980 11 6 0 1.476763 12.202183 4.271328 12 6 0 -0.110677 10.433578 5.114465 13 6 0 -0.055617 9.193673 4.182001 14 6 0 -1.352207 8.341254 4.377536 15 6 0 -1.363530 7.116936 3.455189 16 6 0 -1.474791 7.893207 5.807155 17 6 0 -2.183716 7.277528 8.049445 18 6 0 -0.864187 7.032599 7.768890 19 6 0 2.979990 4.694069 11.262086 20 6 0 0.123380 6.438854 8.679762 21 6 0 -0.114969 6.362661 10.059545 22 6 0 0.815629 5.789176 10.909374 23 6 0 2.015259 5.284077 10.388636 24 6 0 2.268865 5.361863 9.013068 25 6 0 1.328577 5.934697 8.171801 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182929 9.292712 1.975279 28 6 0 1.296073 9.724360 0.662989 29 6 0 0.330581 10.509362 0.053113 30 6 0 -0.787955 10.870532 0.796548 31 6 0 -0.899098 10.438700 2.107759 32 1 0 3.996884 11.854841 6.094979 33 1 0 0.828036 12.596917 3.501736 34 1 0 0.904314 7.985724 5.327958 35 1 0 -2.211716 8.974561 4.140770 36 1 0 -2.733747 7.069978 8.956134 37 1 0 -1.028749 6.770092 10.479519 38 1 0 0.624117 5.737104 11.975693 39 1 0 3.197479 4.971145 8.610938 40 1 0 1.519649 5.988890 7.105914 41 1 0 1.957309 8.680208 2.419939 42 1 0 0.453416 10.828093 -0.975812 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940594 11.085150 4.835922 45 1 0 -0.253850 10.109003 6.146637 46 1 0 -0.481156 6.499084 3.637251 47 1 0 -2.256667 6.513188 3.635039 48 1 0 -1.363543 7.424945 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912911 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439560 3.884171 5.596074 2.841721 0.000000 6 N 5.924572 5.184261 6.195291 3.083097 1.348469 7 N 7.625218 5.329486 5.637044 4.488345 2.190217 8 N 2.553774 5.260562 7.404808 2.760863 4.371716 9 N 9.343261 12.684795 13.144413 9.009738 10.158736 10 C 7.206045 5.845265 6.167893 4.057595 2.080651 11 C 6.591841 4.021884 5.238940 3.800830 1.344810 12 C 4.083761 3.010825 5.824291 2.419702 1.444407 13 C 4.031161 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712796 3.807188 5.595721 2.955523 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331296 9.521315 4.976121 5.916609 18 C 2.540814 6.345488 8.773196 4.072118 5.333788 19 C 8.183771 11.568650 12.244542 7.975558 9.159458 20 C 3.979953 7.629226 9.471607 4.749109 6.043876 21 C 4.695789 8.720678 10.828831 6.073224 7.042178 22 C 6.069738 9.945692 11.625134 6.959506 7.950895 23 C 6.759701 10.211073 11.205370 6.762102 7.992373 24 C 6.292597 9.302087 9.900044 5.603878 7.127877 25 C 4.977781 7.982740 8.962381 4.465711 6.104557 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672514 29 C 7.833787 3.615124 2.350454 4.944658 5.146138 30 C 6.920193 2.342378 3.607361 4.795110 4.708986 31 C 5.599931 1.353007 4.065834 3.683851 3.679080 32 H 7.991429 6.920437 6.814188 4.782426 3.122707 33 H 6.776737 3.415741 5.039166 4.289011 2.135163 34 H 4.102361 4.776291 5.736520 0.976913 3.230747 35 H 2.842510 2.285094 6.224171 3.355001 4.112743 36 H 2.448124 7.241665 10.601077 6.039940 6.840433 37 H 4.419720 8.732383 11.359596 6.576957 7.296777 38 H 6.766782 10.808857 12.674538 7.981874 8.802072 39 H 7.118224 9.741448 9.737814 5.790597 7.452526 40 H 4.921522 7.361549 7.951063 3.614034 5.602486 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867516 4.503007 2.594725 5.988896 6.115120 43 H 7.361156 2.554501 4.507395 5.764526 5.439577 44 H 4.149033 2.310303 6.145750 3.358953 2.072496 45 H 3.492314 3.839085 6.765769 2.721348 2.042557 46 H 4.205341 4.649291 5.472437 2.619523 5.173626 47 H 3.462985 4.387733 6.570565 3.938628 5.954221 48 H 4.608693 3.469751 4.877635 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435521 6.424539 0.000000 9 N 9.170187 11.255087 7.627727 0.000000 10 C 1.320773 1.357193 5.728237 9.941766 0.000000 11 C 2.201628 1.321097 5.659489 11.329804 2.085210 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295077 4.407254 2.966600 10.004535 4.286284 14 C 4.605037 5.890388 2.475974 10.045155 5.722380 15 C 5.733294 6.923219 3.169512 10.357364 6.774983 16 C 4.705472 6.423628 1.304161 8.888376 5.976511 17 C 6.020393 8.031605 2.305366 7.756215 7.336378 18 C 5.232966 7.358985 1.377499 6.858758 6.538031 19 C 8.236752 10.379972 6.482613 1.162374 9.093451 20 C 5.620840 7.858196 2.461103 5.390008 6.842579 21 C 6.536821 8.789880 3.730626 4.829831 7.715244 22 C 7.260539 9.511160 4.874976 3.508204 8.330759 23 C 7.182171 9.390784 5.085882 2.591265 8.158215 24 C 6.356320 8.521744 4.248217 3.509325 7.333474 25 C 5.523161 7.716549 2.867581 4.831462 6.634485 26 C 4.024330 4.365370 4.423074 11.339434 4.652793 27 C 4.398169 4.471406 5.180077 11.507110 4.775490 28 C 5.483715 5.048000 6.529370 12.820889 5.623628 29 C 6.175309 5.506980 7.203680 13.910737 6.298101 30 C 5.915772 5.416882 6.684520 13.782181 6.205049 31 C 4.908987 4.866015 5.359353 12.562638 5.432091 32 H 2.100039 2.150098 6.347636 9.643288 1.081838 33 H 3.230380 2.148552 6.153839 12.274451 3.145358 34 H 3.243617 5.022905 1.912375 8.158652 4.380874 35 H 5.082663 6.126274 3.320697 10.941709 6.139023 36 H 6.889747 8.921485 3.349247 7.712521 8.190132 37 H 6.907891 9.116491 4.071841 5.633650 8.111483 38 H 8.093445 10.325545 5.833744 3.490123 9.132542 39 H 6.614135 8.664913 4.888205 3.492588 7.469797 40 H 5.108831 7.195017 2.520203 5.646025 6.196396 41 H 4.187983 4.537504 4.923210 10.699315 4.577851 42 H 7.122974 6.232862 8.277095 14.912512 7.123493 43 H 6.712335 6.088891 7.445593 14.694867 6.974668 44 H 3.258281 3.957380 4.081749 10.967681 4.116032 45 H 2.516950 4.185357 2.759491 9.211192 3.746535 46 H 5.632344 6.953072 2.986133 9.629652 6.658041 47 H 6.632448 7.913469 3.468438 10.538475 7.736459 48 H 6.078355 6.931871 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377469 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881588 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205935 4.782494 4.812228 3.912268 4.669656 18 C 6.666152 4.379544 4.264950 3.667700 4.343325 19 C 10.368325 8.960325 8.921264 8.914422 9.256570 20 C 7.381185 5.359472 5.277397 4.930074 5.474199 21 C 8.374788 6.405170 6.524084 6.142541 6.763531 22 C 9.253508 7.483949 7.589942 7.340131 7.878868 23 C 9.250493 7.671626 7.622059 7.537870 7.927691 24 C 8.360711 6.825220 6.589779 6.593716 6.867648 25 C 7.383565 5.626606 5.334363 5.232071 5.558018 26 C 3.298785 2.514297 1.523581 2.534667 2.995187 27 C 3.717957 3.581827 2.532475 3.619810 3.661774 28 C 4.380909 4.722031 3.806855 4.766994 4.654947 29 C 4.687506 5.081115 4.350621 5.121826 5.094378 30 C 4.356184 4.392498 3.848308 4.420306 4.635639 31 C 3.665463 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625633 33 H 1.081173 2.856941 3.581294 4.861188 5.902145 34 H 4.384368 2.658529 1.921932 2.474184 3.066785 35 H 4.903006 2.737002 2.167597 1.093569 2.154115 36 H 8.124982 5.740446 5.871525 4.948571 5.669224 37 H 8.621301 6.561081 6.817584 6.309308 7.040851 38 H 10.093636 8.347050 8.552867 8.271604 8.857407 39 H 8.607031 7.280618 6.930213 7.069580 7.210338 40 H 6.829475 5.136057 4.615340 4.607084 4.786753 41 H 4.007851 3.822479 2.724038 3.860048 3.813599 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004191 5.073351 4.697584 5.095393 5.348919 44 H 2.722158 1.091281 2.188260 2.812208 4.222798 45 H 3.300486 1.091433 2.176446 2.731492 4.174656 46 H 6.063072 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862253 4.237132 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719587 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540807 4.942046 3.762360 2.451475 2.423657 25 C 4.157666 3.762229 2.485145 3.717012 1.401678 26 C 3.860751 6.240825 5.750403 10.284736 6.757687 27 C 4.868815 7.231235 6.547116 10.517686 7.363236 28 C 6.123174 8.523829 7.899755 11.852437 8.742906 29 C 6.573631 8.983750 8.546845 12.902638 9.541018 30 C 5.868764 8.213547 7.959215 12.722956 9.089300 31 C 4.527305 6.851780 6.606902 11.482587 7.761150 32 H 6.761406 7.935461 7.048830 8.888741 7.142692 33 H 5.722138 7.618937 7.213450 11.283126 8.076523 34 H 2.428648 4.176597 3.161360 7.096288 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826109 2.738010 2.728278 4.581733 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183021 5.881490 4.632037 2.674445 3.407197 40 H 3.778872 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752883 6.897270 42 H 7.638075 10.050684 9.623496 13.920344 10.611525 43 H 6.514260 8.774735 8.661642 13.617505 9.866466 44 H 3.378929 5.135180 5.003130 9.874841 6.123333 45 H 2.552587 3.919479 3.531074 8.120779 4.475379 46 H 2.763942 4.792926 4.183514 8.565963 5.078977 47 H 2.689586 4.480683 4.392893 9.428872 5.578475 48 H 3.434301 5.703899 5.399618 10.234305 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031549 9.072264 9.025013 7.915846 6.705368 27 C 8.696269 9.603527 9.356629 8.133960 7.049424 28 C 10.079054 10.986579 10.715483 9.471089 8.410997 29 C 10.840771 11.847946 11.703195 10.513538 9.372121 30 C 10.323610 11.430701 11.448784 10.353782 9.123407 31 C 8.969942 10.100831 10.180204 9.137481 7.875354 32 H 7.923961 8.372041 8.095509 7.325302 6.817709 33 H 9.097256 10.060745 10.115163 9.208516 8.151394 34 H 5.105016 5.998741 5.843250 4.725112 3.531878 35 H 6.800755 8.070037 8.397787 7.540987 6.166333 36 H 2.928449 4.248962 5.272056 5.286495 4.290282 37 H 1.085068 2.132769 3.388582 3.873997 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873616 39 H 3.873899 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873221 3.393914 2.142831 1.084233 41 H 8.247965 9.040575 8.662401 7.387680 6.404456 42 H 11.918148 12.914315 12.740728 11.530536 10.411055 43 H 11.054318 12.213614 12.314748 11.265682 10.002686 44 H 7.090120 8.247332 8.556995 7.778509 6.542507 45 H 5.418968 6.518310 6.813467 6.092279 4.902061 46 H 6.434172 7.420876 7.299968 6.144534 4.914857 47 H 6.773759 7.929638 8.085243 7.122443 5.811269 48 H 7.826411 8.928562 8.928056 7.816277 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623577 5.608456 6.429607 7.194180 7.206728 33 H 3.141611 3.657020 4.065603 4.061816 3.593031 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294925 8.307421 9.594866 10.024133 9.209189 37 H 8.336191 9.142058 10.511744 11.159742 10.518152 38 H 10.051620 10.628401 12.013618 12.845564 12.382218 39 H 8.137917 8.171066 9.454010 10.589018 10.571242 40 H 5.884095 6.111631 7.450840 8.461120 8.304431 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321333 3.651806 4.733623 5.439420 5.222383 47 H 4.004461 4.723492 5.636193 5.957638 5.403757 48 H 2.662981 3.187356 3.924482 4.233589 3.846572 31 32 33 34 35 31 C 0.000000 32 H 6.471014 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012222 4.960242 0.000000 35 H 2.828393 7.117701 4.771784 3.478054 0.000000 36 H 7.849489 8.739709 8.543056 5.218979 5.204583 37 H 9.141218 8.386647 9.278415 5.634987 6.814604 38 H 11.036363 9.131542 10.904428 7.023332 8.939189 39 H 9.432255 7.372541 9.480011 5.012410 8.078931 40 H 7.115666 6.447330 7.558733 2.743559 5.624002 41 H 3.368800 5.267265 4.217363 3.169807 4.519809 42 H 3.389592 7.975366 4.828822 6.929638 6.059532 43 H 2.135645 7.996761 4.100764 6.553034 4.571489 44 H 2.804014 5.153284 2.682078 3.640361 2.559995 45 H 4.103362 4.595580 3.788891 2.553408 3.023856 46 H 4.246716 7.401176 6.238262 2.643505 3.062083 47 H 4.425519 8.584373 6.822384 3.876357 2.513193 48 H 3.063955 7.871545 5.722876 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306003 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762714 4.299514 4.957834 2.473057 0.000000 41 H 8.204919 8.804653 10.087204 7.322816 5.421540 42 H 11.087155 12.242908 13.917212 11.564579 9.479928 43 H 9.721106 11.165579 13.133853 11.535441 9.225533 44 H 6.026040 7.104765 9.056834 8.291891 6.097338 45 H 4.824815 5.524732 7.339089 6.661985 4.587030 46 H 5.804361 6.869493 8.445819 6.372168 4.036725 47 H 5.371376 6.958498 8.858202 7.542227 5.155815 48 H 6.700593 8.106206 9.917880 8.081835 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982107 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490739 6.394849 6.057786 4.762342 4.402296 47 H 4.891834 6.871892 5.983861 4.906832 4.821752 48 H 3.550200 5.130737 4.544285 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304981 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827675914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000032 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3155 1478. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1013. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000019 0.000000173 0.000000041 2 9 0.000000274 0.000000801 0.000000477 3 9 -0.000000005 0.000000737 0.000000090 4 8 0.000000025 0.000000116 -0.000000146 5 7 0.000000357 -0.000000214 0.000000577 6 7 0.000000185 -0.000000122 0.000000396 7 7 0.000000797 -0.000000137 0.000000739 8 7 -0.000000120 -0.000000123 -0.000000344 9 7 -0.000000477 -0.000001664 -0.000000927 10 6 0.000000436 -0.000000436 0.000000476 11 6 0.000000384 -0.000000020 0.000000743 12 6 0.000000323 0.000000168 0.000000319 13 6 0.000000008 0.000000399 0.000000056 14 6 -0.000000062 0.000000303 -0.000000049 15 6 -0.000000219 0.000000670 -0.000000195 16 6 -0.000000093 0.000000239 0.000000081 17 6 -0.000000209 -0.000000129 -0.000000146 18 6 -0.000000129 -0.000000139 -0.000000333 19 6 -0.000000436 -0.000001392 -0.000000814 20 6 -0.000000178 -0.000000603 -0.000000424 21 6 -0.000000165 -0.000000809 -0.000000301 22 6 -0.000000178 -0.000001148 -0.000000568 23 6 -0.000000307 -0.000001166 -0.000000639 24 6 -0.000000336 -0.000000914 -0.000000488 25 6 -0.000000302 -0.000000631 -0.000000532 26 6 0.000000081 0.000000521 0.000000225 27 6 -0.000000006 0.000000529 0.000000161 28 6 0.000000019 0.000000774 0.000000197 29 6 0.000000182 0.000000998 0.000000362 30 6 0.000000193 0.000001022 0.000000504 31 6 0.000000167 0.000000785 0.000000389 32 1 0.000000460 -0.000000611 0.000000519 33 1 0.000000476 0.000000340 0.000000676 34 1 -0.000000068 -0.000000178 0.000000059 35 1 0.000000023 0.000000593 0.000000145 36 1 -0.000000153 -0.000000247 -0.000000204 37 1 -0.000000147 -0.000000777 -0.000000290 38 1 -0.000000242 -0.000001270 -0.000000555 39 1 -0.000000418 -0.000000948 -0.000000738 40 1 -0.000000286 -0.000000444 -0.000000520 41 1 -0.000000056 0.000000339 -0.000000008 42 1 0.000000157 0.000001183 0.000000424 43 1 0.000000283 0.000001213 0.000000584 44 1 0.000000334 0.000000314 0.000000542 45 1 0.000000267 -0.000000062 0.000000275 46 1 -0.000000321 0.000000459 -0.000000358 47 1 -0.000000317 0.000000696 -0.000000313 48 1 -0.000000220 0.000000810 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001664 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000055 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 8.64D-12 DEPred=-1.99D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00310 0.00327 0.00407 0.00743 Eigenvalues --- 0.00950 0.00959 0.01108 0.01389 0.01638 Eigenvalues --- 0.01805 0.01910 0.02050 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02172 0.02186 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02233 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02294 0.02405 Eigenvalues --- 0.02456 0.02499 0.03174 0.04572 0.04723 Eigenvalues --- 0.04858 0.05022 0.05434 0.05545 0.05597 Eigenvalues --- 0.05717 0.05908 0.06491 0.06720 0.07131 Eigenvalues --- 0.07408 0.08531 0.08585 0.09774 0.12691 Eigenvalues --- 0.15014 0.15474 0.15728 0.15879 0.15955 Eigenvalues --- 0.15972 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16022 0.16048 0.16158 0.16855 0.18247 Eigenvalues --- 0.18930 0.19360 0.20642 0.21901 0.22167 Eigenvalues --- 0.22214 0.22899 0.23129 0.23411 0.23910 Eigenvalues --- 0.24348 0.24571 0.24829 0.24932 0.25016 Eigenvalues --- 0.25120 0.25188 0.25760 0.26053 0.26801 Eigenvalues --- 0.27517 0.28607 0.29508 0.29810 0.30730 Eigenvalues --- 0.32349 0.33373 0.34455 0.34502 0.34554 Eigenvalues --- 0.34689 0.34736 0.34823 0.35031 0.35338 Eigenvalues --- 0.35419 0.35465 0.35478 0.35492 0.35498 Eigenvalues --- 0.35662 0.35893 0.35976 0.36530 0.36836 Eigenvalues --- 0.39888 0.40595 0.41061 0.41927 0.42429 Eigenvalues --- 0.42965 0.44268 0.45506 0.45822 0.46730 Eigenvalues --- 0.46883 0.46974 0.47490 0.47724 0.47808 Eigenvalues --- 0.48105 0.48300 0.49192 0.51252 0.52235 Eigenvalues --- 0.52681 0.54043 0.54425 0.56610 0.59548 Eigenvalues --- 0.62764 0.68164 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.74280768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91067753D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.277371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366902 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117569 10.929024 5.949320 7 7 0 2.699242 12.613260 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213636 11.972955 10 6 0 3.042221 11.800590 5.589000 11 6 0 1.476800 12.202157 4.271311 12 6 0 -0.110676 10.433589 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807161 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679762 21 6 0 -0.114993 6.362610 10.059539 22 6 0 0.815609 5.789127 10.909366 23 6 0 2.015265 5.284084 10.388634 24 6 0 2.268893 5.361924 9.013073 25 6 0 1.328602 5.934754 8.171808 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724346 0.662984 29 6 0 0.330573 10.509349 0.053108 30 6 0 -0.787961 10.870528 0.796543 31 6 0 -0.899102 10.438702 2.107757 32 1 0 3.996884 11.854825 6.095014 33 1 0 0.828091 12.596882 3.501698 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069971 8.956133 37 1 0 -1.028794 6.769995 10.479511 38 1 0 0.624077 5.737012 11.975679 39 1 0 3.197526 4.971249 8.610947 40 1 0 1.519692 5.988988 7.105926 41 1 0 1.957298 8.680198 2.419937 42 1 0 0.453406 10.828075 -0.975820 43 1 0 -1.575999 11.482667 0.371977 44 1 0 -0.940586 11.085168 4.835913 45 1 0 -0.253855 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596081 2.841713 0.000000 6 N 5.924568 5.184269 6.195327 3.083105 1.348469 7 N 7.625231 5.329504 5.637041 4.488322 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343262 12.684795 13.144404 9.009734 10.158724 10 C 7.206045 5.845279 6.167922 4.057588 2.080651 11 C 6.591859 4.021898 5.238920 3.800804 1.344810 12 C 4.083775 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158221 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975555 9.159447 20 C 3.979953 7.629230 9.471602 4.749108 6.043874 21 C 4.695788 8.720700 10.828842 6.073240 7.042213 22 C 6.069737 9.945710 11.625141 6.959518 7.950922 23 C 6.759702 10.211075 11.205362 6.762099 7.992364 24 C 6.292599 9.302073 9.900020 5.603858 7.127831 25 C 4.977784 7.982726 8.962358 4.465688 6.104509 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920198 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920451 6.814231 4.782424 3.122707 33 H 6.776766 3.415757 5.039114 4.288976 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285096 6.224171 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840444 37 H 4.419718 8.732421 11.359621 6.576987 7.296845 38 H 6.766780 10.808884 12.674555 7.981895 8.802120 39 H 7.118227 9.741423 9.737775 5.790562 7.452452 40 H 4.921527 7.361519 7.951022 3.613985 5.602400 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149058 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649287 5.472426 2.619525 5.173622 47 H 3.462973 4.387732 6.570558 3.938629 5.954220 48 H 4.608687 3.469746 4.877629 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424523 0.000000 9 N 9.170167 11.255050 7.627727 0.000000 10 C 1.320773 1.357193 5.728220 9.941730 0.000000 11 C 2.201628 1.321097 5.659479 11.329780 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295085 4.407247 2.966600 10.004534 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031612 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538018 19 C 8.236732 10.379938 6.482613 1.162374 9.093417 20 C 5.620828 7.858182 2.461103 5.390009 6.842560 21 C 6.536847 8.789910 3.730631 4.829831 7.715267 22 C 7.260558 9.511180 4.874979 3.508204 8.330774 23 C 7.182153 9.390756 5.085882 2.591265 8.158185 24 C 6.356264 8.521669 4.248214 3.509325 7.333399 25 C 5.523102 7.716477 2.867576 4.831462 6.634412 26 C 4.024349 4.365370 4.423073 11.339431 4.652808 27 C 4.398197 4.471400 5.180074 11.507104 4.775510 28 C 5.483746 5.048001 6.529367 12.820882 5.623655 29 C 6.175338 5.506991 7.203678 13.910732 6.298130 30 C 5.915795 5.416899 6.684520 13.782177 6.205074 31 C 4.909004 4.866028 5.359353 12.562636 5.432110 32 H 2.100039 2.150098 6.347617 9.643242 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126279 3.320697 10.941708 6.139025 36 H 6.889742 8.921497 3.349247 7.712526 8.190130 37 H 6.907948 9.116563 4.071851 5.633648 8.111544 38 H 8.093486 10.325593 5.833749 3.490123 9.132583 39 H 6.614049 8.664797 4.888198 3.492589 7.469684 40 H 5.108733 7.194900 2.520193 5.646024 6.196280 41 H 4.188012 4.537489 4.923206 10.699307 4.577866 42 H 7.123004 6.232876 8.277093 14.912506 7.123525 43 H 6.712355 6.088914 7.445593 14.694865 6.974694 44 H 3.258277 3.957386 4.081758 10.967688 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632350 6.953055 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078366 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559634 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368303 8.960328 8.921263 8.914421 9.256571 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374825 6.405207 6.524103 6.142547 6.763524 22 C 9.253535 7.483980 7.589957 7.340135 7.878862 23 C 9.250477 7.671631 7.622059 7.537870 7.927691 24 C 8.360653 6.825197 6.589763 6.593711 6.867655 25 C 7.383507 5.626580 5.334344 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661768 28 C 4.380895 4.722032 3.806855 4.766992 4.654940 29 C 4.687502 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108361 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903012 2.737001 2.167596 1.093569 2.154114 36 H 8.125002 5.740462 5.871530 4.948571 5.669216 37 H 8.621376 6.561145 6.817619 6.309320 7.040841 38 H 10.093687 8.347096 8.552891 8.271611 8.857398 39 H 8.606937 7.280575 6.930184 7.069572 7.210349 40 H 6.829374 5.136002 4.615300 4.607073 4.786769 41 H 4.007825 3.822480 2.724038 3.860045 3.813593 42 H 5.519766 6.129056 5.434472 6.172759 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868813 7.231235 6.547114 10.517681 7.363233 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935449 7.048811 8.888697 7.142665 33 H 5.722141 7.618962 7.213457 11.283109 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897266 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378942 5.135204 5.003148 9.874849 6.123348 45 H 2.552589 3.919494 3.531086 8.120787 4.475391 46 H 2.763941 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480672 4.392888 9.428872 5.578471 48 H 3.434301 5.703893 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072278 9.025011 7.915828 6.705349 27 C 8.696283 9.603538 9.356624 8.133939 7.049401 28 C 10.079067 10.986589 10.715477 9.471068 8.410976 29 C 10.840786 11.847958 11.703191 10.513518 9.372101 30 C 10.323628 11.430715 11.448783 10.353764 9.123389 31 C 8.969961 10.100847 10.180204 9.137465 7.875337 32 H 7.923977 8.372048 8.095469 7.325216 6.817627 33 H 9.097297 10.060776 10.115151 9.208462 8.151342 34 H 5.105031 5.998752 5.843247 4.725094 3.531855 35 H 6.800762 8.070043 8.397787 7.540982 6.166327 36 H 2.928442 4.248958 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662394 7.387657 6.404431 42 H 11.918163 12.914327 12.740724 11.530516 10.411035 43 H 11.054337 12.213629 12.314748 11.265666 10.002669 44 H 7.090163 8.247369 8.557005 7.778492 6.542489 45 H 5.419012 6.518346 6.813477 6.092261 4.902038 46 H 6.434163 7.420869 7.299969 6.144544 4.914868 47 H 6.773742 7.929623 8.085242 7.122457 5.811284 48 H 7.826406 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608485 6.429645 7.194218 7.206759 33 H 3.141583 3.656974 4.065558 4.061785 3.593019 34 H 3.193582 3.609195 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336223 9.142086 10.511772 11.159773 10.518185 38 H 10.051643 10.628420 12.013637 12.845585 12.382242 39 H 8.137885 8.171030 9.453973 10.588984 10.571211 40 H 5.884056 6.111589 7.450800 8.461083 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651797 4.733613 5.439411 5.222376 47 H 4.004458 4.723486 5.636186 5.957632 5.403753 48 H 2.662977 3.187351 3.924476 4.233581 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771792 3.478053 0.000000 36 H 7.849494 8.739698 8.543087 5.218980 5.204583 37 H 9.141252 8.386701 9.278496 5.635013 6.814618 38 H 11.036388 9.131576 10.904485 7.023349 8.939197 39 H 9.432226 7.372415 9.479922 5.012380 8.078922 40 H 7.115632 6.447206 7.558640 2.743509 5.623991 41 H 3.368800 5.267291 4.217313 3.169806 4.519809 42 H 3.389592 7.975409 4.828792 6.929637 6.059533 43 H 2.135646 7.996792 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238234 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804678 10.087221 7.322777 5.421495 42 H 11.087156 12.242938 13.917233 11.564545 9.479892 43 H 9.721112 11.165614 13.133879 11.535411 9.225501 44 H 6.026066 7.104835 9.056887 8.291855 6.097292 45 H 4.824831 5.524802 7.339140 6.661947 4.586977 46 H 5.804353 6.869480 8.445808 6.372183 4.036748 47 H 5.371363 6.958470 8.858180 7.542250 5.155848 48 H 6.700585 8.106199 9.917873 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762346 4.402297 47 H 4.891828 6.871886 5.983858 4.906838 4.821750 48 H 3.550197 5.130729 4.544279 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830252673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000035 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000135 0.000000220 -0.000000018 2 9 0.000000259 0.000000808 0.000000454 3 9 -0.000000007 0.000000755 0.000000091 4 8 -0.000000026 0.000000090 -0.000000187 5 7 0.000000363 0.000000139 0.000000367 6 7 0.000000458 -0.000000390 0.000000565 7 7 0.000000298 -0.000000106 0.000000551 8 7 -0.000000259 0.000000031 -0.000000153 9 7 -0.000000438 -0.000001667 -0.000000900 10 6 0.000000420 -0.000000578 0.000000591 11 6 0.000000477 0.000000093 0.000000699 12 6 0.000000364 -0.000000012 0.000000320 13 6 0.000000151 0.000000406 0.000000182 14 6 -0.000000030 0.000000383 0.000000031 15 6 -0.000000263 0.000000568 -0.000000205 16 6 -0.000000013 0.000000127 -0.000000151 17 6 -0.000000010 -0.000000042 -0.000000280 18 6 -0.000000132 -0.000000479 -0.000000061 19 6 -0.000000313 -0.000001524 -0.000000700 20 6 -0.000000228 -0.000000523 -0.000000375 21 6 -0.000000198 -0.000000784 -0.000000547 22 6 -0.000000190 -0.000001065 -0.000000534 23 6 -0.000000408 -0.000001099 -0.000000619 24 6 -0.000000428 -0.000000905 -0.000000757 25 6 -0.000000267 -0.000000659 -0.000000445 26 6 0.000000142 0.000000527 0.000000188 27 6 0.000000064 0.000000514 0.000000099 28 6 -0.000000000 0.000000755 0.000000249 29 6 0.000000173 0.000001021 0.000000337 30 6 0.000000207 0.000001018 0.000000479 31 6 0.000000097 0.000000854 0.000000354 32 1 0.000000505 -0.000000605 0.000000547 33 1 0.000000559 0.000000291 0.000000819 34 1 -0.000000143 -0.000000062 0.000000016 35 1 0.000000045 0.000000627 0.000000148 36 1 -0.000000077 -0.000000246 -0.000000162 37 1 -0.000000119 -0.000000725 -0.000000291 38 1 -0.000000211 -0.000001253 -0.000000513 39 1 -0.000000410 -0.000000996 -0.000000703 40 1 -0.000000326 -0.000000492 -0.000000491 41 1 -0.000000069 0.000000366 -0.000000006 42 1 0.000000167 0.000001180 0.000000433 43 1 0.000000275 0.000001212 0.000000602 44 1 0.000000342 0.000000280 0.000000473 45 1 0.000000205 0.000000003 0.000000359 46 1 -0.000000321 0.000000468 -0.000000365 47 1 -0.000000330 0.000000676 -0.000000327 48 1 -0.000000222 0.000000801 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000046 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= -1.36D-11 DEPred=-2.28D-11 R= 5.99D-01 Trust test= 5.99D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00294 0.00326 0.00404 0.00753 Eigenvalues --- 0.00955 0.00958 0.01112 0.01384 0.01638 Eigenvalues --- 0.01805 0.01912 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02174 0.02186 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02234 0.02238 Eigenvalues --- 0.02245 0.02262 0.02271 0.02294 0.02408 Eigenvalues --- 0.02456 0.02499 0.03181 0.04572 0.04726 Eigenvalues --- 0.04900 0.05017 0.05431 0.05544 0.05599 Eigenvalues --- 0.05688 0.05926 0.06523 0.06724 0.07128 Eigenvalues --- 0.07415 0.08534 0.08594 0.09780 0.12683 Eigenvalues --- 0.14963 0.15478 0.15768 0.15890 0.15955 Eigenvalues --- 0.15972 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16022 0.16048 0.16157 0.16848 0.18294 Eigenvalues --- 0.18976 0.19359 0.20646 0.21921 0.22201 Eigenvalues --- 0.22248 0.22907 0.23139 0.23418 0.23905 Eigenvalues --- 0.24345 0.24557 0.24830 0.24937 0.25019 Eigenvalues --- 0.25120 0.25191 0.25760 0.26098 0.26773 Eigenvalues --- 0.27507 0.28608 0.29504 0.29787 0.30712 Eigenvalues --- 0.32340 0.33363 0.34456 0.34502 0.34554 Eigenvalues --- 0.34691 0.34745 0.34825 0.35033 0.35339 Eigenvalues --- 0.35419 0.35464 0.35478 0.35492 0.35499 Eigenvalues --- 0.35662 0.35889 0.35976 0.36532 0.36855 Eigenvalues --- 0.39888 0.40609 0.41087 0.41931 0.42430 Eigenvalues --- 0.42962 0.44295 0.45506 0.45863 0.46720 Eigenvalues --- 0.46875 0.46975 0.47510 0.47710 0.47872 Eigenvalues --- 0.48104 0.48313 0.49181 0.51338 0.52250 Eigenvalues --- 0.52598 0.54022 0.54449 0.56593 0.59557 Eigenvalues --- 0.62685 0.68209 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.31989534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94134688D-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 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -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 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.134892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382603 9.366919 -0.039967 4 8 0 1.081474 8.427446 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117575 10.929020 5.949303 7 7 0 2.699216 12.613284 4.557544 8 7 0 -0.488849 7.381083 6.490148 9 7 0 3.764177 4.213628 11.972959 10 6 0 3.042216 11.800600 5.588985 11 6 0 1.476774 12.202175 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193675 4.182002 14 6 0 -1.352208 8.341257 4.377537 15 6 0 -1.363533 7.116939 3.455191 16 6 0 -1.474792 7.893210 5.807157 17 6 0 -2.183717 7.277527 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979992 4.694073 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114976 6.362646 10.059543 22 6 0 0.815623 5.789161 10.909372 23 6 0 2.015261 5.284079 10.388636 24 6 0 2.268874 5.361881 9.013070 25 6 0 1.328585 5.934714 8.171804 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292710 1.975278 28 6 0 1.296070 9.724356 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996885 11.854835 6.094988 33 1 0 0.828051 12.596907 3.501726 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211717 8.974564 4.140772 36 1 0 -2.733749 7.069975 8.956134 37 1 0 -1.028763 6.770063 10.479516 38 1 0 0.624104 5.737077 11.975689 39 1 0 3.197493 4.971177 8.610941 40 1 0 1.519662 5.988919 7.105918 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575997 11.482669 0.371981 44 1 0 -0.940591 11.085155 4.835920 45 1 0 -0.253851 10.109007 6.146636 46 1 0 -0.481160 6.499087 3.637251 47 1 0 -2.256671 6.513192 3.635041 48 1 0 -1.363548 7.424948 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791533 0.000000 5 N 5.439564 3.884174 5.596076 2.841719 0.000000 6 N 5.924571 5.184264 6.195301 3.083100 1.348469 7 N 7.625222 5.329491 5.637042 4.488338 2.190217 8 N 2.553774 5.260562 7.404808 2.760862 4.371714 9 N 9.343262 12.684795 13.144411 9.009736 10.158732 10 C 7.206046 5.845269 6.167900 4.057593 2.080651 11 C 6.591847 4.021888 5.238934 3.800822 1.344810 12 C 4.083766 3.010825 5.824291 2.419701 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712794 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521315 4.976121 5.916612 18 C 2.540814 6.345489 8.773195 4.072118 5.333788 19 C 8.183771 11.568649 12.244539 7.975557 9.159454 20 C 3.979953 7.629227 9.471606 4.749109 6.043875 21 C 4.695788 8.720684 10.828835 6.073228 7.042188 22 C 6.069738 9.945697 11.625136 6.959509 7.950903 23 C 6.759701 10.211074 11.205368 6.762101 7.992370 24 C 6.292597 9.302083 9.900037 5.603872 7.127863 25 C 4.977782 7.982735 8.962375 4.465704 6.104542 26 C 5.259926 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647008 3.655430 28 C 7.587694 4.076046 1.342557 4.032127 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146141 30 C 6.920194 2.342378 3.607361 4.795110 4.708989 31 C 5.599933 1.353007 4.065834 3.683852 3.679082 32 H 7.991428 6.920441 6.814199 4.782425 3.122707 33 H 6.776745 3.415745 5.039151 4.289001 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230744 35 H 2.842510 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241667 10.601077 6.039941 6.840436 37 H 4.419719 8.732394 11.359604 6.576966 7.296797 38 H 6.766781 10.808865 12.674544 7.981880 8.802086 39 H 7.118225 9.741441 9.737803 5.790586 7.452504 40 H 4.921524 7.361540 7.951051 3.614019 5.602460 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988897 6.115123 43 H 7.361158 2.554501 4.507395 5.764526 5.439581 44 H 4.149041 2.310303 6.145749 3.358953 2.072496 45 H 3.492318 3.839084 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472434 2.619523 5.173625 47 H 3.462982 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877634 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424534 0.000000 9 N 9.170180 11.255076 7.627727 0.000000 10 C 1.320773 1.357194 5.728231 9.941755 0.000000 11 C 2.201628 1.321097 5.659486 11.329796 2.085211 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295079 4.407251 2.966600 10.004535 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923216 3.169513 10.357365 6.774982 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031607 2.305366 7.756215 7.336377 18 C 5.232963 7.358983 1.377499 6.858758 6.538028 19 C 8.236746 10.379962 6.482613 1.162374 9.093441 20 C 5.620836 7.858192 2.461103 5.390008 6.842573 21 C 6.536829 8.789889 3.730627 4.829831 7.715251 22 C 7.260544 9.511166 4.874977 3.508204 8.330763 23 C 7.182165 9.390775 5.085882 2.591265 8.158206 24 C 6.356303 8.521721 4.248217 3.509325 7.333451 25 C 5.523142 7.716527 2.867580 4.831462 6.634463 26 C 4.024335 4.365369 4.423074 11.339433 4.652797 27 C 4.398177 4.471403 5.180077 11.507109 4.775495 28 C 5.483724 5.047999 6.529369 12.820887 5.623635 29 C 6.175318 5.506982 7.203679 13.910736 6.298109 30 C 5.915779 5.416887 6.684520 13.782179 6.205056 31 C 4.908992 4.866018 5.359353 12.562637 5.432096 32 H 2.100039 2.150098 6.347630 9.643274 1.081838 33 H 3.230380 2.148552 6.153837 12.274444 3.145358 34 H 3.243617 5.022898 1.912374 8.158650 4.380871 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889746 8.921489 3.349247 7.712522 8.190132 37 H 6.907908 9.116513 4.071844 5.633649 8.111502 38 H 8.093457 10.325559 5.833745 3.490123 9.132555 39 H 6.614109 8.664878 4.888203 3.492588 7.469762 40 H 5.108801 7.194982 2.520200 5.646024 6.196361 41 H 4.187991 4.537499 4.923210 10.699312 4.577854 42 H 7.122982 6.232865 8.277094 14.912510 7.123501 43 H 6.712341 6.088897 7.445593 14.694866 6.974675 44 H 3.258280 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632346 6.953067 2.986134 9.629653 6.658039 47 H 6.632449 7.913466 3.468438 10.538476 7.736458 48 H 6.078358 6.931869 4.176264 11.318946 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205939 4.782498 4.812230 3.912268 4.669654 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368318 8.960326 8.921263 8.914421 9.256570 20 C 7.381183 5.359474 5.277397 4.930074 5.474199 21 C 8.374799 6.405180 6.524089 6.142543 6.763529 22 C 9.253515 7.483957 7.589946 7.340132 7.878866 23 C 9.250488 7.671627 7.622059 7.537870 7.927691 24 C 8.360693 6.825212 6.589774 6.593715 6.867651 25 C 7.383547 5.626598 5.334357 5.232070 5.558021 26 C 3.298782 2.514298 1.523581 2.534667 2.995186 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356185 4.392498 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211916 6.626286 7.625633 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384362 2.658529 1.921932 2.474184 3.066786 35 H 4.903007 2.737001 2.167597 1.093569 2.154115 36 H 8.124988 5.740451 5.871527 4.948571 5.669221 37 H 8.621323 6.561100 6.817595 6.309312 7.040848 38 H 10.093651 8.347063 8.552874 8.271606 8.857404 39 H 8.607003 7.280604 6.930204 7.069578 7.210341 40 H 6.829444 5.136040 4.615328 4.607081 4.786758 41 H 4.007843 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063066 4.218964 2.781842 2.168027 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237132 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719588 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762361 2.451475 2.423657 25 C 4.157666 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750404 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517685 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742906 29 C 6.573631 8.983750 8.546845 12.902636 9.541018 30 C 5.868765 8.213548 7.959215 12.722955 9.089300 31 C 4.527305 6.851782 6.606902 11.482587 7.761151 32 H 6.761403 7.935458 7.048825 8.888728 7.142684 33 H 5.722138 7.618944 7.213452 11.283121 8.076523 34 H 2.428647 4.176597 3.161359 7.096287 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267912 9.752881 6.897269 42 H 7.638075 10.050684 9.623496 13.920342 10.611524 43 H 6.514260 8.774736 8.661643 13.617505 9.866466 44 H 3.378933 5.135187 5.003135 9.874842 6.123337 45 H 2.552588 3.919483 3.531077 8.120781 4.475382 46 H 2.763942 4.792925 4.183514 8.565964 5.078977 47 H 2.689585 4.480680 4.392892 9.428872 5.578474 48 H 3.434301 5.703897 5.399617 10.234306 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072268 9.025012 7.915841 6.705363 27 C 8.696273 9.603530 9.356628 8.133954 7.049417 28 C 10.079058 10.986582 10.715481 9.471083 8.410991 29 C 10.840775 11.847949 11.703194 10.513532 9.372115 30 C 10.323615 11.430705 11.448784 10.353776 9.123401 31 C 8.969947 10.100836 10.180204 9.137476 7.875349 32 H 7.923966 8.372044 8.095497 7.325276 6.817684 33 H 9.097267 10.060754 10.115159 9.208500 8.151379 34 H 5.105020 5.998744 5.843249 4.725107 3.531871 35 H 6.800757 8.070039 8.397787 7.540985 6.166332 36 H 2.928446 4.248960 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247969 9.040578 8.662399 7.387674 6.404449 42 H 11.918152 12.914319 12.740727 11.530530 10.411049 43 H 11.054323 12.213618 12.314748 11.265677 10.002681 44 H 7.090132 8.247342 8.556997 7.778503 6.542501 45 H 5.418981 6.518320 6.813469 6.092273 4.902054 46 H 6.434170 7.420874 7.299969 6.144538 4.914861 47 H 6.773754 7.929634 8.085243 7.122447 5.811274 48 H 7.826410 8.928561 8.928057 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608463 6.429617 7.194191 7.206736 33 H 3.141603 3.657007 4.065590 4.061807 3.593028 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336200 9.142067 10.511752 11.159751 10.518162 38 H 10.051627 10.628406 12.013624 12.845570 12.382225 39 H 8.137908 8.171056 9.453999 10.589008 10.571233 40 H 5.884083 6.111619 7.450828 8.461109 8.304421 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662980 3.187355 3.924480 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012219 4.960235 0.000000 35 H 2.828393 7.117701 4.771786 3.478053 0.000000 36 H 7.849490 8.739707 8.543065 5.218979 5.204583 37 H 9.141228 8.386664 9.278439 5.634994 6.814608 38 H 11.036370 9.131553 10.904444 7.023337 8.939191 39 H 9.432246 7.372503 9.479984 5.012401 8.078928 40 H 7.115656 6.447292 7.558705 2.743544 5.623999 41 H 3.368800 5.267271 4.217349 3.169807 4.519809 42 H 3.389592 7.975378 4.828814 6.929638 6.059532 43 H 2.135645 7.996769 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640361 2.559997 45 H 4.103362 4.595578 3.788893 2.553409 3.023854 46 H 4.246714 7.401175 6.238254 2.643505 3.062083 47 H 4.425519 8.584372 6.822380 3.876357 2.513193 48 H 3.063954 7.871547 5.722870 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457146 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804660 10.087209 7.322805 5.421527 42 H 11.087155 12.242917 13.917218 11.564570 9.479918 43 H 9.721107 11.165589 13.133861 11.535432 9.225524 44 H 6.026047 7.104785 9.056849 8.291879 6.097324 45 H 4.824820 5.524752 7.339103 6.661973 4.587014 46 H 5.804359 6.869490 8.445816 6.372173 4.036732 47 H 5.371372 6.958489 8.858195 7.542234 5.155825 48 H 6.700590 8.106204 9.917878 8.081838 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490737 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821751 48 H 3.550200 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828608890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2369 2300. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000021 0.000000179 0.000000037 2 9 0.000000243 0.000000818 0.000000492 3 9 -0.000000018 0.000000740 0.000000109 4 8 0.000000008 0.000000080 -0.000000072 5 7 0.000000245 -0.000000218 0.000000552 6 7 0.000000290 -0.000000208 0.000000391 7 7 0.000000753 -0.000000209 0.000000826 8 7 -0.000000072 -0.000000136 -0.000000325 9 7 -0.000000463 -0.000001671 -0.000000911 10 6 0.000000467 -0.000000304 0.000000435 11 6 0.000000497 0.000000051 0.000000698 12 6 0.000000259 0.000000164 0.000000343 13 6 0.000000007 0.000000321 0.000000097 14 6 -0.000000065 0.000000380 -0.000000025 15 6 -0.000000230 0.000000650 -0.000000205 16 6 -0.000000099 0.000000237 -0.000000005 17 6 -0.000000217 -0.000000147 -0.000000149 18 6 -0.000000177 -0.000000149 -0.000000266 19 6 -0.000000399 -0.000001420 -0.000000790 20 6 -0.000000185 -0.000000602 -0.000000395 21 6 -0.000000196 -0.000000799 -0.000000325 22 6 -0.000000242 -0.000001114 -0.000000537 23 6 -0.000000289 -0.000001177 -0.000000624 24 6 -0.000000317 -0.000000923 -0.000000560 25 6 -0.000000306 -0.000000621 -0.000000549 26 6 0.000000072 0.000000537 0.000000232 27 6 0.000000011 0.000000531 0.000000133 28 6 0.000000029 0.000000785 0.000000177 29 6 0.000000161 0.000000993 0.000000387 30 6 0.000000222 0.000001017 0.000000465 31 6 0.000000191 0.000000784 0.000000379 32 1 0.000000426 -0.000000627 0.000000509 33 1 0.000000461 0.000000325 0.000000679 34 1 -0.000000054 -0.000000114 -0.000000050 35 1 0.000000025 0.000000592 0.000000145 36 1 -0.000000127 -0.000000234 -0.000000223 37 1 -0.000000123 -0.000000769 -0.000000295 38 1 -0.000000237 -0.000001261 -0.000000535 39 1 -0.000000406 -0.000000965 -0.000000743 40 1 -0.000000294 -0.000000451 -0.000000517 41 1 -0.000000044 0.000000333 -0.000000002 42 1 0.000000158 0.000001182 0.000000432 43 1 0.000000284 0.000001211 0.000000593 44 1 0.000000332 0.000000311 0.000000527 45 1 0.000000250 -0.000000066 0.000000299 46 1 -0.000000316 0.000000450 -0.000000355 47 1 -0.000000313 0.000000702 -0.000000310 48 1 -0.000000222 0.000000807 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000509 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 0.000000038 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= 6.68D-11 DEPred=-1.13D-11 R=-5.89D+00 Trust test=-5.89D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00307 0.00325 0.00406 0.00744 Eigenvalues --- 0.00950 0.00958 0.01110 0.01388 0.01638 Eigenvalues --- 0.01805 0.01911 0.02050 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02173 0.02186 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02234 0.02238 Eigenvalues --- 0.02245 0.02262 0.02271 0.02294 0.02405 Eigenvalues --- 0.02456 0.02499 0.03176 0.04572 0.04727 Eigenvalues --- 0.04860 0.05020 0.05437 0.05545 0.05597 Eigenvalues --- 0.05719 0.05910 0.06499 0.06723 0.07139 Eigenvalues --- 0.07411 0.08532 0.08592 0.09778 0.12692 Eigenvalues --- 0.15002 0.15480 0.15745 0.15881 0.15954 Eigenvalues --- 0.15971 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16022 0.16048 0.16157 0.16859 0.18247 Eigenvalues --- 0.18941 0.19368 0.20663 0.21902 0.22176 Eigenvalues --- 0.22210 0.22904 0.23127 0.23415 0.23907 Eigenvalues --- 0.24353 0.24577 0.24834 0.24933 0.25019 Eigenvalues --- 0.25124 0.25198 0.25760 0.26068 0.26801 Eigenvalues --- 0.27524 0.28618 0.29510 0.29810 0.30723 Eigenvalues --- 0.32358 0.33366 0.34455 0.34502 0.34553 Eigenvalues --- 0.34690 0.34733 0.34822 0.35045 0.35339 Eigenvalues --- 0.35419 0.35465 0.35478 0.35493 0.35499 Eigenvalues --- 0.35662 0.35899 0.35977 0.36533 0.36838 Eigenvalues --- 0.39886 0.40602 0.41050 0.41923 0.42432 Eigenvalues --- 0.42965 0.44283 0.45506 0.45844 0.46728 Eigenvalues --- 0.46875 0.46977 0.47496 0.47719 0.47832 Eigenvalues --- 0.48107 0.48330 0.49189 0.51260 0.52233 Eigenvalues --- 0.52640 0.54030 0.54429 0.56605 0.59553 Eigenvalues --- 0.62727 0.68171 1.26451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.60281286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92197705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 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0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.016582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975538 6.693354 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112732 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949319 7 7 0 2.699241 12.613261 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213636 11.972955 10 6 0 3.042221 11.800590 5.588998 11 6 0 1.476798 12.202158 4.271312 12 6 0 -0.110676 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679762 21 6 0 -0.114992 6.362612 10.059539 22 6 0 0.815609 5.789128 10.909366 23 6 0 2.015265 5.284084 10.388634 24 6 0 2.268893 5.361922 9.013073 25 6 0 1.328601 5.934753 8.171808 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438702 2.107757 32 1 0 3.996885 11.854824 6.095011 33 1 0 0.828088 12.596883 3.501701 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069970 8.956133 37 1 0 -1.028793 6.769998 10.479511 38 1 0 0.624078 5.737015 11.975680 39 1 0 3.197525 4.971247 8.610947 40 1 0 1.519691 5.988985 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828076 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940586 11.085167 4.835914 45 1 0 -0.253855 10.109017 6.146634 46 1 0 -0.481168 6.499092 3.637253 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596080 2.841714 0.000000 6 N 5.924569 5.184269 6.195325 3.083105 1.348469 7 N 7.625231 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343262 12.684795 13.144404 9.009734 10.158723 10 C 7.206046 5.845279 6.167920 4.057588 2.080651 11 C 6.591859 4.021898 5.238921 3.800805 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975554 9.159447 20 C 3.979954 7.629230 9.471603 4.749108 6.043873 21 C 4.695788 8.720699 10.828841 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205362 6.762099 7.992364 24 C 6.292599 9.302074 9.900020 5.603858 7.127832 25 C 4.977783 7.982726 8.962358 4.465688 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920198 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814227 4.782424 3.122707 33 H 6.776765 3.415756 5.039116 4.288977 2.135163 34 H 4.102361 4.776291 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448123 7.241673 10.601075 6.039942 6.840444 37 H 4.419718 8.732420 11.359620 6.576986 7.296842 38 H 6.766781 10.808883 12.674554 7.981894 8.802118 39 H 7.118226 9.741423 9.737776 5.790563 7.452454 40 H 4.921526 7.361520 7.951023 3.613986 5.602402 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361163 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649287 5.472426 2.619524 5.173622 47 H 3.462973 4.387732 6.570558 3.938629 5.954220 48 H 4.608687 3.469746 4.877629 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424524 0.000000 9 N 9.170167 11.255051 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941730 0.000000 11 C 2.201628 1.321097 5.659479 11.329780 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020388 8.031612 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236732 10.379939 6.482613 1.162374 9.093417 20 C 5.620828 7.858182 2.461103 5.390009 6.842561 21 C 6.536846 8.789909 3.730630 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182153 9.390756 5.085882 2.591265 8.158185 24 C 6.356264 8.521671 4.248214 3.509325 7.333400 25 C 5.523103 7.716479 2.867576 4.831462 6.634413 26 C 4.024348 4.365370 4.423073 11.339431 4.652807 27 C 4.398195 4.471399 5.180075 11.507104 4.775508 28 C 5.483744 5.048000 6.529367 12.820882 5.623653 29 C 6.175337 5.506990 7.203678 13.910732 6.298128 30 C 5.915794 5.416898 6.684520 13.782177 6.205072 31 C 4.909004 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347617 9.643242 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022883 1.912372 8.158648 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889742 8.921497 3.349247 7.712526 8.190130 37 H 6.907946 9.116561 4.071851 5.633648 8.111543 38 H 8.093484 10.325591 5.833749 3.490123 9.132582 39 H 6.614050 8.664800 4.888199 3.492589 7.469686 40 H 5.108735 7.194903 2.520193 5.646024 6.196282 41 H 4.188010 4.537488 4.923206 10.699307 4.577864 42 H 7.123003 6.232875 8.277093 14.912506 7.123523 43 H 6.712354 6.088912 7.445593 14.694864 6.974692 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632350 6.953056 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176264 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782508 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264952 3.667700 4.343322 19 C 10.368303 8.960328 8.921262 8.914421 9.256571 20 C 7.381179 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405206 6.524103 6.142547 6.763524 22 C 9.253533 7.483978 7.589957 7.340135 7.878862 23 C 9.250476 7.671630 7.622059 7.537870 7.927691 24 C 8.360654 6.825197 6.589763 6.593711 6.867655 25 C 7.383508 5.626580 5.334344 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384348 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125001 5.740462 5.871530 4.948571 5.669216 37 H 8.621373 6.561142 6.817618 6.309320 7.040841 38 H 10.093685 8.347094 8.552890 8.271611 8.857398 39 H 8.606939 7.280575 6.930184 7.069572 7.210349 40 H 6.829377 5.136002 4.615301 4.607073 4.786769 41 H 4.007825 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284733 6.757688 27 C 4.868814 7.231235 6.547114 10.517680 7.363233 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902632 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089300 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935450 7.048812 8.888697 7.142666 33 H 5.722140 7.618961 7.213456 11.283109 8.076523 34 H 2.428647 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752875 6.897266 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135203 5.003147 9.874848 6.123347 45 H 2.552589 3.919494 3.531085 8.120786 4.475390 46 H 2.763941 4.792920 4.183512 8.565965 5.078976 47 H 2.689584 4.480673 4.392889 9.428873 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915828 6.705349 27 C 8.696282 9.603537 9.356624 8.133939 7.049402 28 C 10.079067 10.986589 10.715477 9.471068 8.410976 29 C 10.840785 11.847957 11.703191 10.513518 9.372101 30 C 10.323627 11.430715 11.448783 10.353765 9.123389 31 C 8.969960 10.100846 10.180203 9.137465 7.875337 32 H 7.923977 8.372048 8.095470 7.325218 6.817629 33 H 9.097296 10.060775 10.115150 9.208463 8.151343 34 H 5.105030 5.998752 5.843247 4.725094 3.531856 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662394 7.387657 6.404432 42 H 11.918162 12.914326 12.740724 11.530516 10.411036 43 H 11.054336 12.213629 12.314747 11.265666 10.002670 44 H 7.090162 8.247367 8.557004 7.778492 6.542489 45 H 5.419010 6.518344 6.813476 6.092260 4.902038 46 H 6.434164 7.420869 7.299970 6.144544 4.914868 47 H 6.773743 7.929624 8.085243 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429642 7.194216 7.206757 33 H 3.141584 3.656976 4.065560 4.061786 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336222 9.142085 10.511771 11.159772 10.518184 38 H 10.051642 10.628419 12.013637 12.845584 12.382241 39 H 8.137886 8.171031 9.453974 10.588985 10.571211 40 H 5.884057 6.111590 7.450801 8.461084 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662977 3.187352 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431599 5.012213 4.960218 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739699 8.543086 5.218980 5.204583 37 H 9.141251 8.386700 9.278493 5.635012 6.814618 38 H 11.036387 9.131575 10.904482 7.023349 8.939197 39 H 9.432226 7.372417 9.479924 5.012380 8.078922 40 H 7.115633 6.447209 7.558642 2.743510 5.623991 41 H 3.368800 5.267288 4.217315 3.169806 4.519809 42 H 3.389592 7.975406 4.828794 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023850 46 H 4.246711 7.401175 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087220 7.322778 5.421496 42 H 11.087156 12.242937 13.917233 11.564546 9.479893 43 H 9.721112 11.165613 13.133878 11.535412 9.225502 44 H 6.026065 7.104833 9.056885 8.291855 6.097293 45 H 4.824831 5.524799 7.339138 6.661947 4.586978 46 H 5.804354 6.869481 8.445809 6.372183 4.036748 47 H 5.371363 6.958471 8.858181 7.542250 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906838 4.821750 48 H 3.550197 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830292628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000023 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2217 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2433 611. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000219 -0.000000018 2 9 0.000000255 0.000000807 0.000000468 3 9 -0.000000014 0.000000754 0.000000102 4 8 -0.000000023 0.000000083 -0.000000141 5 7 0.000000345 0.000000113 0.000000356 6 7 0.000000458 -0.000000439 0.000000571 7 7 0.000000318 -0.000000174 0.000000643 8 7 -0.000000158 -0.000000002 -0.000000181 9 7 -0.000000378 -0.000001709 -0.000000841 10 6 0.000000454 -0.000000457 0.000000516 11 6 0.000000505 0.000000145 0.000000663 12 6 0.000000302 0.000000029 0.000000330 13 6 0.000000120 0.000000345 0.000000173 14 6 -0.000000023 0.000000397 0.000000030 15 6 -0.000000264 0.000000578 -0.000000211 16 6 -0.000000105 0.000000164 -0.000000161 17 6 -0.000000058 -0.000000057 -0.000000269 18 6 -0.000000180 -0.000000438 -0.000000053 19 6 -0.000000606 -0.000001334 -0.000000968 20 6 -0.000000209 -0.000000537 -0.000000389 21 6 -0.000000185 -0.000000794 -0.000000451 22 6 -0.000000049 -0.000001132 -0.000000579 23 6 -0.000000289 -0.000001171 -0.000000550 24 6 -0.000000425 -0.000000936 -0.000000545 25 6 -0.000000224 -0.000000683 -0.000000455 26 6 0.000000123 0.000000540 0.000000196 27 6 0.000000067 0.000000518 0.000000093 28 6 0.000000014 0.000000762 0.000000229 29 6 0.000000164 0.000001014 0.000000356 30 6 0.000000221 0.000001017 0.000000461 31 6 0.000000114 0.000000841 0.000000364 32 1 0.000000491 -0.000000624 0.000000549 33 1 0.000000543 0.000000285 0.000000815 34 1 -0.000000132 -0.000000049 -0.000000030 35 1 0.000000042 0.000000620 0.000000146 36 1 -0.000000083 -0.000000237 -0.000000171 37 1 -0.000000123 -0.000000711 -0.000000292 38 1 -0.000000224 -0.000001226 -0.000000545 39 1 -0.000000450 -0.000000991 -0.000000726 40 1 -0.000000332 -0.000000497 -0.000000510 41 1 -0.000000066 0.000000360 -0.000000006 42 1 0.000000165 0.000001182 0.000000433 43 1 0.000000277 0.000001210 0.000000603 44 1 0.000000345 0.000000279 0.000000480 45 1 0.000000216 -0.000000017 0.000000359 46 1 -0.000000317 0.000000461 -0.000000362 47 1 -0.000000323 0.000000685 -0.000000322 48 1 -0.000000222 0.000000802 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001709 RMS 0.000000511 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 0.000000052 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= -4.96D-11 DEPred=-1.02D-11 R= 4.88D+00 Trust test= 4.88D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00291 0.00326 0.00405 0.00760 Eigenvalues --- 0.00954 0.00960 0.01108 0.01385 0.01638 Eigenvalues --- 0.01805 0.01913 0.02051 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02193 Eigenvalues --- 0.02199 0.02210 0.02218 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02271 0.02294 0.02409 Eigenvalues --- 0.02455 0.02499 0.03183 0.04572 0.04727 Eigenvalues --- 0.04920 0.05016 0.05430 0.05542 0.05599 Eigenvalues --- 0.05687 0.05943 0.06546 0.06728 0.07137 Eigenvalues --- 0.07416 0.08533 0.08590 0.09785 0.12680 Eigenvalues --- 0.14946 0.15478 0.15773 0.15886 0.15954 Eigenvalues --- 0.15970 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16023 0.16048 0.16153 0.16854 0.18326 Eigenvalues --- 0.18970 0.19359 0.20625 0.21933 0.22198 Eigenvalues --- 0.22291 0.22912 0.23135 0.23425 0.23902 Eigenvalues --- 0.24347 0.24569 0.24832 0.24933 0.25021 Eigenvalues --- 0.25123 0.25202 0.25759 0.26106 0.26770 Eigenvalues --- 0.27504 0.28619 0.29507 0.29777 0.30709 Eigenvalues --- 0.32353 0.33359 0.34456 0.34503 0.34553 Eigenvalues --- 0.34692 0.34745 0.34824 0.35044 0.35340 Eigenvalues --- 0.35419 0.35463 0.35477 0.35493 0.35500 Eigenvalues --- 0.35662 0.35895 0.35977 0.36532 0.36858 Eigenvalues --- 0.39912 0.40611 0.40966 0.41902 0.42436 Eigenvalues --- 0.42959 0.44298 0.45502 0.45939 0.46733 Eigenvalues --- 0.46886 0.46976 0.47502 0.47711 0.47871 Eigenvalues --- 0.48106 0.48333 0.49184 0.51339 0.52246 Eigenvalues --- 0.52587 0.54018 0.54442 0.56593 0.59543 Eigenvalues --- 0.62626 0.68203 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.31222246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93707593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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-0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-2.165387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964143 7.975539 6.693351 2 9 0 -1.999296 10.813144 2.800568 3 9 0 2.382608 9.366925 -0.039965 4 8 0 1.081475 8.427444 4.474812 5 7 0 1.112722 11.201111 5.092207 6 7 0 2.117578 10.929019 5.949296 7 7 0 2.699204 12.613296 4.557546 8 7 0 -0.488848 7.381079 6.490146 9 7 0 3.764173 4.213623 11.972959 10 6 0 3.042212 11.800606 5.588980 11 6 0 1.476762 12.202184 4.271328 12 6 0 -0.110678 10.433578 5.114465 13 6 0 -0.055617 9.193673 4.182002 14 6 0 -1.352206 8.341253 4.377536 15 6 0 -1.363529 7.116936 3.455189 16 6 0 -1.474791 7.893207 5.807155 17 6 0 -2.183716 7.277528 8.049445 18 6 0 -0.864187 7.032599 7.768890 19 6 0 2.979989 4.694069 11.262085 20 6 0 0.123380 6.438854 8.679762 21 6 0 -0.114969 6.362662 10.059545 22 6 0 0.815630 5.789177 10.909374 23 6 0 2.015259 5.284076 10.388636 24 6 0 2.268864 5.361861 9.013068 25 6 0 1.328577 5.934695 8.171801 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182929 9.292712 1.975279 28 6 0 1.296073 9.724360 0.662989 29 6 0 0.330582 10.509362 0.053114 30 6 0 -0.787955 10.870532 0.796548 31 6 0 -0.899098 10.438700 2.107759 32 1 0 3.996884 11.854842 6.094978 33 1 0 0.828034 12.596918 3.501737 34 1 0 0.904314 7.985724 5.327958 35 1 0 -2.211716 8.974560 4.140769 36 1 0 -2.733747 7.069978 8.956134 37 1 0 -1.028748 6.770095 10.479519 38 1 0 0.624118 5.737107 11.975693 39 1 0 3.197477 4.971142 8.610938 40 1 0 1.519648 5.988887 7.105914 41 1 0 1.957310 8.680208 2.419940 42 1 0 0.453417 10.828093 -0.975812 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940594 11.085150 4.835922 45 1 0 -0.253850 10.109003 6.146637 46 1 0 -0.481156 6.499084 3.637251 47 1 0 -2.256667 6.513188 3.635038 48 1 0 -1.363543 7.424945 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912911 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439560 3.884171 5.596074 2.841722 0.000000 6 N 5.924572 5.184261 6.195290 3.083097 1.348469 7 N 7.625218 5.329485 5.637044 4.488345 2.190217 8 N 2.553774 5.260562 7.404808 2.760863 4.371716 9 N 9.343261 12.684795 13.144413 9.009737 10.158737 10 C 7.206045 5.845265 6.167893 4.057595 2.080651 11 C 6.591840 4.021883 5.238941 3.800831 1.344810 12 C 4.083761 3.010825 5.824291 2.419702 1.444407 13 C 4.031160 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712796 3.807189 5.595721 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331295 9.521315 4.976121 5.916609 18 C 2.540814 6.345488 8.773196 4.072118 5.333788 19 C 8.183770 11.568649 12.244541 7.975558 9.159459 20 C 3.979953 7.629226 9.471607 4.749109 6.043876 21 C 4.695789 8.720678 10.828831 6.073223 7.042177 22 C 6.069738 9.945692 11.625133 6.959505 7.950894 23 C 6.759701 10.211073 11.205370 6.762102 7.992373 24 C 6.292597 9.302087 9.900044 5.603879 7.127879 25 C 4.977781 7.982741 8.962382 4.465712 6.104558 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672514 29 C 7.833787 3.615124 2.350454 4.944658 5.146137 30 C 6.920193 2.342378 3.607361 4.795110 4.708986 31 C 5.599931 1.353007 4.065834 3.683851 3.679079 32 H 7.991429 6.920436 6.814187 4.782426 3.122707 33 H 6.776736 3.415740 5.039167 4.289012 2.135163 34 H 4.102361 4.776291 5.736520 0.976913 3.230747 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241664 10.601077 6.039940 6.840432 37 H 4.419720 8.732382 11.359596 6.576956 7.296775 38 H 6.766782 10.808856 12.674537 7.981873 8.802071 39 H 7.118224 9.741449 9.737815 5.790598 7.452529 40 H 4.921522 7.361550 7.951064 3.614035 5.602489 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867516 4.503007 2.594725 5.988896 6.115120 43 H 7.361156 2.554501 4.507395 5.764526 5.439577 44 H 4.149033 2.310303 6.145750 3.358953 2.072496 45 H 3.492314 3.839085 6.765769 2.721348 2.042558 46 H 4.205341 4.649291 5.472437 2.619523 5.173626 47 H 3.462985 4.387733 6.570565 3.938628 5.954221 48 H 4.608694 3.469751 4.877635 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435521 6.424539 0.000000 9 N 9.170188 11.255088 7.627726 0.000000 10 C 1.320773 1.357193 5.728237 9.941767 0.000000 11 C 2.201628 1.321097 5.659489 11.329804 2.085210 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295076 4.407254 2.966600 10.004535 4.286284 14 C 4.605037 5.890388 2.475974 10.045155 5.722380 15 C 5.733294 6.923220 3.169512 10.357363 6.774983 16 C 4.705473 6.423628 1.304161 8.888376 5.976511 17 C 6.020393 8.031605 2.305366 7.756214 7.336378 18 C 5.232966 7.358985 1.377499 6.858757 6.538032 19 C 8.236752 10.379973 6.482612 1.162374 9.093452 20 C 5.620841 7.858197 2.461103 5.390007 6.842580 21 C 6.536821 8.789879 3.730626 4.829831 7.715243 22 C 7.260538 9.511160 4.874976 3.508203 8.330759 23 C 7.182172 9.390785 5.085882 2.591264 8.158216 24 C 6.356322 8.521747 4.248218 3.509324 7.333477 25 C 5.523163 7.716552 2.867581 4.831462 6.634488 26 C 4.024329 4.365370 4.423074 11.339434 4.652793 27 C 4.398168 4.471406 5.180077 11.507110 4.775490 28 C 5.483714 5.048000 6.529370 12.820888 5.623627 29 C 6.175308 5.506980 7.203680 13.910737 6.298100 30 C 5.915772 5.416882 6.684520 13.782180 6.205048 31 C 4.908987 4.866015 5.359353 12.562637 5.432091 32 H 2.100039 2.150098 6.347637 9.643290 1.081838 33 H 3.230380 2.148552 6.153840 12.274451 3.145358 34 H 3.243618 5.022906 1.912375 8.158651 4.380875 35 H 5.082663 6.126274 3.320697 10.941708 6.139024 36 H 6.889748 8.921485 3.349247 7.712520 8.190133 37 H 6.907889 9.116490 4.071841 5.633649 8.111482 38 H 8.093444 10.325544 5.833744 3.490123 9.132541 39 H 6.614138 8.664916 4.888205 3.492588 7.469801 40 H 5.108835 7.195021 2.520203 5.646024 6.196400 41 H 4.187982 4.537505 4.923210 10.699314 4.577850 42 H 7.122973 6.232862 8.277095 14.912512 7.123492 43 H 6.712334 6.088890 7.445593 14.694866 6.974667 44 H 3.258281 3.957380 4.081749 10.967681 4.116032 45 H 2.516950 4.185357 2.759491 9.211191 3.746535 46 H 5.632344 6.953073 2.986132 9.629651 6.658041 47 H 6.632448 7.913469 3.468438 10.538474 7.736459 48 H 6.078355 6.931871 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377469 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881589 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965486 2.519205 1.503191 2.479258 17 C 7.205935 4.782494 4.812228 3.912268 4.669656 18 C 6.666152 4.379544 4.264950 3.667700 4.343324 19 C 10.368325 8.960325 8.921263 8.914421 9.256569 20 C 7.381185 5.359472 5.277397 4.930074 5.474199 21 C 8.374788 6.405169 6.524083 6.142541 6.763531 22 C 9.253507 7.483948 7.589941 7.340131 7.878868 23 C 9.250494 7.671626 7.622059 7.537870 7.927690 24 C 8.360714 6.825221 6.589780 6.593716 6.867648 25 C 7.383567 5.626607 5.334363 5.232072 5.558018 26 C 3.298785 2.514297 1.523581 2.534667 2.995187 27 C 3.717957 3.581827 2.532475 3.619810 3.661774 28 C 4.380910 4.722031 3.806855 4.766994 4.654947 29 C 4.687506 5.081115 4.350621 5.121826 5.094378 30 C 4.356184 4.392498 3.848308 4.420306 4.635639 31 C 3.665463 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625633 33 H 1.081173 2.856941 3.581295 4.861189 5.902146 34 H 4.384369 2.658529 1.921932 2.474184 3.066785 35 H 4.903006 2.737002 2.167597 1.093569 2.154115 36 H 8.124981 5.740446 5.871525 4.948571 5.669224 37 H 8.621299 6.561080 6.817584 6.309308 7.040852 38 H 10.093634 8.347048 8.552866 8.271604 8.857407 39 H 8.607034 7.280619 6.930214 7.069580 7.210337 40 H 6.829478 5.136059 4.615341 4.607084 4.786752 41 H 4.007852 3.822479 2.724038 3.860048 3.813599 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004191 5.073351 4.697584 5.095393 5.348919 44 H 2.722158 1.091281 2.188260 2.812207 4.222798 45 H 3.300485 1.091433 2.176446 2.731492 4.174656 46 H 6.063072 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862253 4.237132 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227634 0.000000 21 C 4.719587 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798744 24 C 5.540807 4.942046 3.762360 2.451474 2.423657 25 C 4.157666 3.762229 2.485145 3.717011 1.401678 26 C 3.860751 6.240825 5.750403 10.284736 6.757687 27 C 4.868815 7.231235 6.547116 10.517686 7.363236 28 C 6.123174 8.523829 7.899755 11.852437 8.742906 29 C 6.573631 8.983750 8.546845 12.902637 9.541018 30 C 5.868764 8.213547 7.959215 12.722955 9.089300 31 C 4.527305 6.851780 6.606901 11.482587 7.761150 32 H 6.761406 7.935462 7.048831 8.888742 7.142693 33 H 5.722137 7.618937 7.213450 11.283127 8.076524 34 H 2.428648 4.176597 3.161360 7.096287 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603722 2.939026 37 H 4.826109 2.738010 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673442 3.406809 39 H 6.183021 5.881490 4.632037 2.674445 3.407197 40 H 3.778872 4.033082 2.685431 4.591613 2.151519 41 H 4.885889 7.127898 6.267912 9.752883 6.897270 42 H 7.638075 10.050684 9.623496 13.920343 10.611524 43 H 6.514260 8.774735 8.661642 13.617505 9.866466 44 H 3.378929 5.135179 5.003130 9.874840 6.123333 45 H 2.552587 3.919479 3.531074 8.120779 4.475379 46 H 2.763942 4.792927 4.183514 8.565962 5.078977 47 H 2.689586 4.480683 4.392893 9.428871 5.578475 48 H 3.434301 5.703899 5.399618 10.234304 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072264 9.025012 7.915847 6.705369 27 C 8.696269 9.603526 9.356629 8.133961 7.049424 28 C 10.079054 10.986578 10.715482 9.471090 8.410998 29 C 10.840770 11.847945 11.703195 10.513538 9.372121 30 C 10.323610 11.430700 11.448784 10.353782 9.123407 31 C 8.969941 10.100831 10.180204 9.137482 7.875354 32 H 7.923961 8.372041 8.095511 7.325305 6.817712 33 H 9.097255 10.060745 10.115164 9.208518 8.151396 34 H 5.105016 5.998741 5.843249 4.725113 3.531878 35 H 6.800755 8.070037 8.397787 7.540987 6.166334 36 H 2.928449 4.248962 5.272056 5.286495 4.290282 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247965 9.040575 8.662401 7.387681 6.404456 42 H 11.918148 12.914315 12.740728 11.530536 10.411056 43 H 11.054318 12.213613 12.314748 11.265682 10.002686 44 H 7.090119 8.247331 8.556995 7.778509 6.542508 45 H 5.418967 6.518309 6.813467 6.092280 4.902062 46 H 6.434172 7.420876 7.299968 6.144534 4.914856 47 H 6.773759 7.929638 8.085242 7.122442 5.811268 48 H 7.826411 8.928561 8.928056 7.816277 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623576 5.608456 6.429607 7.194179 7.206727 33 H 3.141611 3.657021 4.065605 4.061817 3.593032 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294925 8.307421 9.594866 10.024133 9.209189 37 H 8.336190 9.142057 10.511743 11.159741 10.518151 38 H 10.051619 10.628400 12.013617 12.845563 12.382217 39 H 8.137918 8.171067 9.454010 10.589019 10.571242 40 H 5.884096 6.111632 7.450841 8.461121 8.304432 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321333 3.651806 4.733623 5.439420 5.222383 47 H 4.004461 4.723492 5.636193 5.957638 5.403757 48 H 2.662981 3.187356 3.924482 4.233589 3.846572 31 32 33 34 35 31 C 0.000000 32 H 6.471013 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012223 4.960243 0.000000 35 H 2.828393 7.117701 4.771784 3.478054 0.000000 36 H 7.849488 8.739709 8.543056 5.218979 5.204583 37 H 9.141217 8.386645 9.278413 5.634986 6.814604 38 H 11.036362 9.131541 10.904427 7.023331 8.939188 39 H 9.432256 7.372546 9.480014 5.012411 8.078931 40 H 7.115667 6.447334 7.558736 2.743560 5.624002 41 H 3.368800 5.267264 4.217365 3.169807 4.519809 42 H 3.389592 7.975365 4.828823 6.929638 6.059532 43 H 2.135645 7.996760 4.100764 6.553034 4.571489 44 H 2.804014 5.153284 2.682078 3.640361 2.559995 45 H 4.103362 4.595580 3.788890 2.553409 3.023856 46 H 4.246716 7.401176 6.238263 2.643504 3.062083 47 H 4.425519 8.584373 6.822384 3.876356 2.513193 48 H 3.063956 7.871545 5.722877 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306004 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762714 4.299514 4.957834 2.473057 0.000000 41 H 8.204919 8.804652 10.087203 7.322817 5.421541 42 H 11.087155 12.242907 13.917211 11.564580 9.479929 43 H 9.721105 11.165578 13.133853 11.535441 9.225534 44 H 6.026039 7.104763 9.056833 8.291892 6.097340 45 H 4.824815 5.524730 7.339087 6.661986 4.587032 46 H 5.804361 6.869494 8.445819 6.372166 4.036724 47 H 5.371376 6.958499 8.858202 7.542225 5.155814 48 H 6.700593 8.106206 9.917880 8.081834 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982107 4.526423 0.000000 45 H 4.562779 7.193511 6.081255 1.772697 0.000000 46 H 3.490739 6.394849 6.057787 4.762342 4.402296 47 H 4.891834 6.871892 5.983861 4.906832 4.821752 48 H 3.550200 5.130737 4.544285 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304981 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827880883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000033 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3526 3448. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000010 0.000000177 0.000000045 2 9 0.000000276 0.000000800 0.000000475 3 9 -0.000000003 0.000000736 0.000000088 4 8 0.000000035 0.000000119 -0.000000157 5 7 0.000000361 -0.000000216 0.000000584 6 7 0.000000178 -0.000000113 0.000000404 7 7 0.000000807 -0.000000132 0.000000734 8 7 -0.000000121 -0.000000117 -0.000000321 9 7 -0.000000506 -0.000001646 -0.000000955 10 6 0.000000429 -0.000000444 0.000000471 11 6 0.000000377 -0.000000026 0.000000746 12 6 0.000000332 0.000000164 0.000000313 13 6 0.000000005 0.000000408 0.000000057 14 6 -0.000000057 0.000000300 -0.000000051 15 6 -0.000000224 0.000000669 -0.000000194 16 6 -0.000000097 0.000000223 0.000000093 17 6 -0.000000185 -0.000000128 -0.000000158 18 6 -0.000000119 -0.000000158 -0.000000324 19 6 -0.000000225 -0.000001521 -0.000000622 20 6 -0.000000191 -0.000000593 -0.000000438 21 6 -0.000000200 -0.000000789 -0.000000338 22 6 -0.000000326 -0.000001079 -0.000000530 23 6 -0.000000331 -0.000001153 -0.000000660 24 6 -0.000000331 -0.000000892 -0.000000657 25 6 -0.000000336 -0.000000606 -0.000000562 26 6 0.000000081 0.000000518 0.000000225 27 6 -0.000000003 0.000000527 0.000000161 28 6 0.000000012 0.000000779 0.000000196 29 6 0.000000184 0.000000997 0.000000362 30 6 0.000000194 0.000001021 0.000000508 31 6 0.000000160 0.000000791 0.000000382 32 1 0.000000462 -0.000000610 0.000000519 33 1 0.000000476 0.000000343 0.000000675 34 1 -0.000000075 -0.000000181 0.000000072 35 1 0.000000023 0.000000598 0.000000145 36 1 -0.000000151 -0.000000245 -0.000000208 37 1 -0.000000134 -0.000000785 -0.000000293 38 1 -0.000000242 -0.000001276 -0.000000522 39 1 -0.000000388 -0.000000961 -0.000000742 40 1 -0.000000285 -0.000000447 -0.000000502 41 1 -0.000000056 0.000000339 -0.000000007 42 1 0.000000157 0.000001183 0.000000425 43 1 0.000000284 0.000001213 0.000000583 44 1 0.000000334 0.000000314 0.000000544 45 1 0.000000268 -0.000000063 0.000000273 46 1 -0.000000320 0.000000461 -0.000000358 47 1 -0.000000318 0.000000694 -0.000000315 48 1 -0.000000220 0.000000810 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001646 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000056 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= 3.46D-11 DEPred=-2.17D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00311 0.00327 0.00407 0.00745 Eigenvalues --- 0.00951 0.00957 0.01099 0.01392 0.01638 Eigenvalues --- 0.01805 0.01912 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02235 0.02238 Eigenvalues --- 0.02246 0.02261 0.02271 0.02294 0.02404 Eigenvalues --- 0.02456 0.02499 0.03176 0.04572 0.04726 Eigenvalues --- 0.04860 0.05021 0.05442 0.05545 0.05596 Eigenvalues --- 0.05725 0.05914 0.06503 0.06724 0.07146 Eigenvalues --- 0.07410 0.08532 0.08585 0.09777 0.12696 Eigenvalues --- 0.15015 0.15482 0.15724 0.15879 0.15954 Eigenvalues --- 0.15970 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16023 0.16048 0.16158 0.16867 0.18261 Eigenvalues --- 0.18936 0.19369 0.20655 0.21905 0.22161 Eigenvalues --- 0.22218 0.22908 0.23127 0.23421 0.23907 Eigenvalues --- 0.24356 0.24576 0.24836 0.24929 0.25021 Eigenvalues --- 0.25126 0.25210 0.25759 0.26075 0.26814 Eigenvalues --- 0.27530 0.28636 0.29511 0.29814 0.30728 Eigenvalues --- 0.32359 0.33371 0.34455 0.34503 0.34552 Eigenvalues --- 0.34689 0.34732 0.34822 0.35061 0.35340 Eigenvalues --- 0.35419 0.35464 0.35476 0.35493 0.35500 Eigenvalues --- 0.35662 0.35904 0.35976 0.36525 0.36835 Eigenvalues --- 0.39897 0.40605 0.40972 0.41907 0.42433 Eigenvalues --- 0.42965 0.44263 0.45506 0.45841 0.46730 Eigenvalues --- 0.46886 0.46976 0.47492 0.47722 0.47830 Eigenvalues --- 0.48108 0.48346 0.49192 0.51211 0.52208 Eigenvalues --- 0.52647 0.54019 0.54422 0.56612 0.59555 Eigenvalues --- 0.62699 0.68160 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.06280921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90963412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 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 0.000204 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.460031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366902 -0.039972 4 8 0 1.081470 8.427451 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117568 10.929024 5.949320 7 7 0 2.699242 12.613260 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042221 11.800590 5.589000 11 6 0 1.476800 12.202157 4.271311 12 6 0 -0.110677 10.433589 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807161 17 6 0 -2.183720 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679762 21 6 0 -0.114993 6.362610 10.059539 22 6 0 0.815609 5.789126 10.909366 23 6 0 2.015265 5.284084 10.388634 24 6 0 2.268893 5.361924 9.013073 25 6 0 1.328602 5.934754 8.171808 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724346 0.662983 29 6 0 0.330573 10.509349 0.053108 30 6 0 -0.787961 10.870528 0.796543 31 6 0 -0.899102 10.438702 2.107756 32 1 0 3.996884 11.854825 6.095015 33 1 0 0.828091 12.596881 3.501698 34 1 0 0.904309 7.985732 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069971 8.956134 37 1 0 -1.028794 6.769994 10.479511 38 1 0 0.624077 5.737012 11.975679 39 1 0 3.197527 4.971250 8.610947 40 1 0 1.519692 5.988988 7.105926 41 1 0 1.957298 8.680198 2.419937 42 1 0 0.453406 10.828075 -0.975820 43 1 0 -1.575999 11.482667 0.371977 44 1 0 -0.940586 11.085168 4.835913 45 1 0 -0.253855 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635049 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596081 2.841713 0.000000 6 N 5.924567 5.184269 6.195327 3.083105 1.348469 7 N 7.625230 5.329504 5.637040 4.488321 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343262 12.684795 13.144404 9.009734 10.158724 10 C 7.206045 5.845279 6.167922 4.057588 2.080651 11 C 6.591859 4.021899 5.238920 3.800803 1.344810 12 C 4.083774 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158221 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773192 4.072117 5.333789 19 C 8.183772 11.568650 12.244532 7.975555 9.159447 20 C 3.979954 7.629230 9.471602 4.749108 6.043874 21 C 4.695788 8.720700 10.828842 6.073240 7.042213 22 C 6.069737 9.945710 11.625141 6.959518 7.950923 23 C 6.759702 10.211075 11.205362 6.762099 7.992364 24 C 6.292599 9.302074 9.900020 5.603858 7.127831 25 C 4.977784 7.982726 8.962358 4.465688 6.104509 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920198 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920452 6.814231 4.782424 3.122707 33 H 6.776766 3.415757 5.039113 4.288975 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285096 6.224171 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840444 37 H 4.419718 8.732421 11.359621 6.576987 7.296845 38 H 6.766780 10.808884 12.674555 7.981895 8.802121 39 H 7.118226 9.741422 9.737775 5.790562 7.452452 40 H 4.921527 7.361519 7.951022 3.613985 5.602400 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649287 5.472426 2.619525 5.173622 47 H 3.462973 4.387732 6.570558 3.938629 5.954220 48 H 4.608687 3.469746 4.877629 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424523 0.000000 9 N 9.170167 11.255050 7.627727 0.000000 10 C 1.320773 1.357193 5.728220 9.941730 0.000000 11 C 2.201628 1.321097 5.659479 11.329780 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295085 4.407247 2.966600 10.004534 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888376 5.976502 17 C 6.020387 8.031612 2.305366 7.756217 7.336373 18 C 5.232955 7.358978 1.377499 6.858758 6.538018 19 C 8.236732 10.379938 6.482613 1.162374 9.093417 20 C 5.620827 7.858182 2.461103 5.390008 6.842560 21 C 6.536847 8.789910 3.730631 4.829831 7.715267 22 C 7.260558 9.511180 4.874980 3.508203 8.330774 23 C 7.182153 9.390755 5.085882 2.591264 8.158185 24 C 6.356264 8.521669 4.248214 3.509325 7.333399 25 C 5.523101 7.716477 2.867576 4.831462 6.634412 26 C 4.024349 4.365370 4.423073 11.339431 4.652808 27 C 4.398197 4.471400 5.180074 11.507104 4.775510 28 C 5.483747 5.048001 6.529367 12.820882 5.623655 29 C 6.175338 5.506992 7.203678 13.910732 6.298130 30 C 5.915795 5.416900 6.684520 13.782177 6.205074 31 C 4.909005 4.866028 5.359353 12.562636 5.432110 32 H 2.100039 2.150098 6.347617 9.643241 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022882 1.912372 8.158649 4.380863 35 H 5.082662 6.126279 3.320697 10.941708 6.139025 36 H 6.889741 8.921496 3.349247 7.712526 8.190129 37 H 6.907948 9.116563 4.071851 5.633648 8.111544 38 H 8.093486 10.325593 5.833749 3.490123 9.132583 39 H 6.614049 8.664797 4.888198 3.492589 7.469684 40 H 5.108732 7.194899 2.520193 5.646024 6.196279 41 H 4.188013 4.537489 4.923206 10.699307 4.577867 42 H 7.123004 6.232876 8.277093 14.912506 7.123525 43 H 6.712355 6.088914 7.445594 14.694865 6.974694 44 H 3.258276 3.957386 4.081758 10.967688 4.116032 45 H 2.516940 4.185358 2.759495 9.211200 3.746530 46 H 5.632351 6.953055 2.986135 9.629654 6.658037 47 H 6.632450 7.913461 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368303 8.960329 8.921263 8.914421 9.256570 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374825 6.405208 6.524104 6.142547 6.763524 22 C 9.253535 7.483980 7.589957 7.340136 7.878862 23 C 9.250477 7.671632 7.622060 7.537870 7.927691 24 C 8.360652 6.825197 6.589763 6.593711 6.867655 25 C 7.383507 5.626580 5.334344 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661768 28 C 4.380895 4.722032 3.806855 4.766992 4.654940 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108361 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902127 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903012 2.737001 2.167596 1.093569 2.154114 36 H 8.125001 5.740462 5.871530 4.948571 5.669216 37 H 8.621376 6.561145 6.817619 6.309320 7.040841 38 H 10.093687 8.347096 8.552891 8.271611 8.857398 39 H 8.606936 7.280575 6.930183 7.069572 7.210349 40 H 6.829374 5.136001 4.615300 4.607073 4.786769 41 H 4.007824 3.822480 2.724038 3.860045 3.813593 42 H 5.519766 6.129056 5.434472 6.172759 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501450 3.716056 1.402290 22 C 5.975420 4.403458 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284733 6.757688 27 C 4.868813 7.231235 6.547114 10.517680 7.363233 28 C 6.123172 8.523828 7.899754 11.852430 8.742904 29 C 6.573631 8.983752 8.546845 12.902632 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935449 7.048811 8.888696 7.142665 33 H 5.722141 7.618962 7.213457 11.283109 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183016 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752875 6.897266 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378942 5.135204 5.003148 9.874849 6.123349 45 H 2.552588 3.919494 3.531086 8.120787 4.475391 46 H 2.763941 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480672 4.392888 9.428872 5.578471 48 H 3.434301 5.703893 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072278 9.025011 7.915828 6.705349 27 C 8.696283 9.603538 9.356624 8.133939 7.049401 28 C 10.079067 10.986589 10.715477 9.471068 8.410975 29 C 10.840786 11.847958 11.703191 10.513518 9.372101 30 C 10.323628 11.430715 11.448783 10.353764 9.123389 31 C 8.969961 10.100847 10.180204 9.137465 7.875337 32 H 7.923977 8.372048 8.095469 7.325216 6.817627 33 H 9.097298 10.060777 10.115151 9.208462 8.151342 34 H 5.105031 5.998753 5.843247 4.725094 3.531855 35 H 6.800762 8.070043 8.397787 7.540982 6.166327 36 H 2.928441 4.248958 5.272061 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662394 7.387657 6.404431 42 H 11.918163 12.914327 12.740724 11.530516 10.411035 43 H 11.054337 12.213630 12.314748 11.265666 10.002669 44 H 7.090164 8.247369 8.557005 7.778493 6.542489 45 H 5.419012 6.518346 6.813477 6.092261 4.902038 46 H 6.434163 7.420869 7.299969 6.144544 4.914868 47 H 6.773742 7.929623 8.085242 7.122457 5.811284 48 H 7.826406 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608485 6.429646 7.194219 7.206759 33 H 3.141583 3.656974 4.065557 4.061784 3.593018 34 H 3.193582 3.609195 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336223 9.142087 10.511772 11.159773 10.518186 38 H 10.051643 10.628420 12.013637 12.845585 12.382242 39 H 8.137885 8.171030 9.453973 10.588984 10.571210 40 H 5.884056 6.111589 7.450800 8.461083 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651797 4.733613 5.439411 5.222376 47 H 4.004458 4.723486 5.636186 5.957632 5.403753 48 H 2.662977 3.187351 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960216 0.000000 35 H 2.828394 7.117701 4.771792 3.478053 0.000000 36 H 7.849494 8.739697 8.543087 5.218980 5.204583 37 H 9.141253 8.386701 9.278497 5.635013 6.814618 38 H 11.036388 9.131576 10.904485 7.023350 8.939197 39 H 9.432225 7.372414 9.479921 5.012380 8.078921 40 H 7.115632 6.447206 7.558639 2.743509 5.623991 41 H 3.368800 5.267291 4.217312 3.169806 4.519809 42 H 3.389592 7.975409 4.828792 6.929637 6.059533 43 H 2.135646 7.996792 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560002 45 H 4.103360 4.595572 3.788899 2.553412 3.023849 46 H 4.246711 7.401176 6.238234 2.643507 3.062083 47 H 4.425517 8.584372 6.822372 3.876357 2.513193 48 H 3.063950 7.871555 5.722854 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804678 10.087221 7.322777 5.421494 42 H 11.087156 12.242938 13.917233 11.564545 9.479892 43 H 9.721112 11.165614 13.133879 11.535411 9.225501 44 H 6.026065 7.104836 9.056887 8.291854 6.097292 45 H 4.824831 5.524802 7.339140 6.661947 4.586977 46 H 5.804354 6.869480 8.445808 6.372183 4.036748 47 H 5.371363 6.958470 8.858179 7.542250 5.155848 48 H 6.700585 8.106199 9.917873 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762346 4.402297 47 H 4.891828 6.871886 5.983858 4.906838 4.821750 48 H 3.550197 5.130729 4.544279 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830363591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000036 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3506. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000138 0.000000214 -0.000000017 2 9 0.000000258 0.000000807 0.000000453 3 9 -0.000000007 0.000000755 0.000000090 4 8 -0.000000026 0.000000088 -0.000000198 5 7 0.000000354 0.000000143 0.000000358 6 7 0.000000465 -0.000000388 0.000000569 7 7 0.000000290 -0.000000105 0.000000547 8 7 -0.000000267 0.000000023 -0.000000170 9 7 -0.000000438 -0.000001667 -0.000000900 10 6 0.000000424 -0.000000585 0.000000593 11 6 0.000000478 0.000000093 0.000000706 12 6 0.000000367 -0.000000016 0.000000318 13 6 0.000000153 0.000000415 0.000000181 14 6 -0.000000031 0.000000377 0.000000027 15 6 -0.000000261 0.000000571 -0.000000203 16 6 0.000000001 0.000000141 -0.000000150 17 6 -0.000000020 -0.000000039 -0.000000280 18 6 -0.000000133 -0.000000470 -0.000000052 19 6 -0.000000377 -0.000001487 -0.000000758 20 6 -0.000000227 -0.000000525 -0.000000376 21 6 -0.000000183 -0.000000790 -0.000000534 22 6 -0.000000116 -0.000001097 -0.000000566 23 6 -0.000000409 -0.000001097 -0.000000615 24 6 -0.000000445 -0.000000907 -0.000000679 25 6 -0.000000251 -0.000000673 -0.000000432 26 6 0.000000145 0.000000526 0.000000189 27 6 0.000000064 0.000000513 0.000000100 28 6 -0.000000003 0.000000754 0.000000253 29 6 0.000000177 0.000001021 0.000000334 30 6 0.000000207 0.000001018 0.000000478 31 6 0.000000094 0.000000855 0.000000356 32 1 0.000000505 -0.000000604 0.000000546 33 1 0.000000560 0.000000290 0.000000820 34 1 -0.000000140 -0.000000069 0.000000027 35 1 0.000000043 0.000000627 0.000000148 36 1 -0.000000077 -0.000000250 -0.000000158 37 1 -0.000000125 -0.000000721 -0.000000289 38 1 -0.000000214 -0.000001250 -0.000000521 39 1 -0.000000418 -0.000000992 -0.000000704 40 1 -0.000000326 -0.000000490 -0.000000500 41 1 -0.000000070 0.000000366 -0.000000006 42 1 0.000000167 0.000001179 0.000000433 43 1 0.000000274 0.000001212 0.000000602 44 1 0.000000343 0.000000281 0.000000470 45 1 0.000000204 0.000000005 0.000000364 46 1 -0.000000320 0.000000469 -0.000000366 47 1 -0.000000331 0.000000676 -0.000000326 48 1 -0.000000222 0.000000802 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000047 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= 7.28D-12 DEPred=-2.46D-11 R=-2.96D-01 Trust test=-2.96D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00294 0.00326 0.00404 0.00755 Eigenvalues --- 0.00954 0.00957 0.01104 0.01388 0.01639 Eigenvalues --- 0.01805 0.01914 0.02051 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02174 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02235 0.02238 Eigenvalues --- 0.02246 0.02261 0.02271 0.02294 0.02408 Eigenvalues --- 0.02455 0.02499 0.03183 0.04573 0.04730 Eigenvalues --- 0.04903 0.05016 0.05439 0.05543 0.05599 Eigenvalues --- 0.05695 0.05932 0.06534 0.06729 0.07144 Eigenvalues --- 0.07416 0.08535 0.08594 0.09785 0.12689 Eigenvalues --- 0.14963 0.15485 0.15767 0.15887 0.15954 Eigenvalues --- 0.15970 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16023 0.16048 0.16158 0.16859 0.18308 Eigenvalues --- 0.18978 0.19370 0.20660 0.21925 0.22204 Eigenvalues --- 0.22252 0.22918 0.23137 0.23429 0.23903 Eigenvalues --- 0.24351 0.24564 0.24836 0.24934 0.25025 Eigenvalues --- 0.25126 0.25212 0.25759 0.26122 0.26784 Eigenvalues --- 0.27519 0.28637 0.29509 0.29791 0.30711 Eigenvalues --- 0.32349 0.33364 0.34456 0.34503 0.34553 Eigenvalues --- 0.34691 0.34742 0.34825 0.35064 0.35341 Eigenvalues --- 0.35419 0.35461 0.35475 0.35493 0.35500 Eigenvalues --- 0.35662 0.35899 0.35976 0.36527 0.36854 Eigenvalues --- 0.39894 0.40624 0.40996 0.41910 0.42435 Eigenvalues --- 0.42963 0.44282 0.45505 0.45909 0.46722 Eigenvalues --- 0.46876 0.46976 0.47510 0.47708 0.47902 Eigenvalues --- 0.48107 0.48353 0.49184 0.51297 0.52208 Eigenvalues --- 0.52579 0.54003 0.54442 0.56594 0.59563 Eigenvalues --- 0.62628 0.68203 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.40735805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94129525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.190862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975539 6.693352 2 9 0 -1.999296 10.813146 2.800568 3 9 0 2.382603 9.366919 -0.039967 4 8 0 1.081474 8.427446 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117575 10.929020 5.949303 7 7 0 2.699216 12.613284 4.557544 8 7 0 -0.488849 7.381083 6.490148 9 7 0 3.764177 4.213628 11.972958 10 6 0 3.042215 11.800600 5.588985 11 6 0 1.476773 12.202175 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193675 4.182002 14 6 0 -1.352208 8.341256 4.377537 15 6 0 -1.363533 7.116939 3.455191 16 6 0 -1.474792 7.893210 5.807157 17 6 0 -2.183717 7.277527 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979992 4.694072 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114976 6.362646 10.059543 22 6 0 0.815623 5.789162 10.909372 23 6 0 2.015261 5.284079 10.388635 24 6 0 2.268873 5.361881 9.013070 25 6 0 1.328584 5.934713 8.171803 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182926 9.292710 1.975278 28 6 0 1.296070 9.724356 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996885 11.854835 6.094988 33 1 0 0.828051 12.596907 3.501726 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211717 8.974564 4.140772 36 1 0 -2.733749 7.069976 8.956134 37 1 0 -1.028763 6.770064 10.479516 38 1 0 0.624105 5.737078 11.975689 39 1 0 3.197492 4.971176 8.610941 40 1 0 1.519662 5.988918 7.105918 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940592 11.085155 4.835920 45 1 0 -0.253851 10.109007 6.146636 46 1 0 -0.481159 6.499087 3.637251 47 1 0 -2.256670 6.513191 3.635041 48 1 0 -1.363548 7.424948 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439563 3.884174 5.596076 2.841719 0.000000 6 N 5.924571 5.184264 6.195301 3.083099 1.348469 7 N 7.625222 5.329491 5.637042 4.488338 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371714 9 N 9.343261 12.684794 13.144410 9.009736 10.158732 10 C 7.206046 5.845269 6.167900 4.057593 2.080651 11 C 6.591846 4.021888 5.238934 3.800823 1.344810 12 C 4.083765 3.010825 5.824291 2.419701 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712794 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521315 4.976121 5.916612 18 C 2.540814 6.345489 8.773195 4.072118 5.333788 19 C 8.183771 11.568649 12.244539 7.975557 9.159454 20 C 3.979953 7.629227 9.471606 4.749109 6.043875 21 C 4.695788 8.720684 10.828835 6.073228 7.042188 22 C 6.069738 9.945697 11.625136 6.959509 7.950903 23 C 6.759701 10.211073 11.205368 6.762101 7.992370 24 C 6.292597 9.302083 9.900037 5.603872 7.127863 25 C 4.977782 7.982736 8.962375 4.465704 6.104543 26 C 5.259926 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647008 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146140 30 C 6.920194 2.342378 3.607361 4.795110 4.708989 31 C 5.599933 1.353007 4.065834 3.683852 3.679082 32 H 7.991428 6.920441 6.814199 4.782425 3.122707 33 H 6.776745 3.415745 5.039152 4.289001 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230744 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241667 10.601077 6.039941 6.840436 37 H 4.419719 8.732394 11.359604 6.576965 7.296796 38 H 6.766781 10.808864 12.674543 7.981880 8.802086 39 H 7.118225 9.741441 9.737803 5.790587 7.452504 40 H 4.921524 7.361540 7.951052 3.614019 5.602461 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988897 6.115123 43 H 7.361158 2.554501 4.507395 5.764526 5.439581 44 H 4.149041 2.310303 6.145749 3.358953 2.072496 45 H 3.492318 3.839084 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472434 2.619523 5.173625 47 H 3.462982 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424534 0.000000 9 N 9.170180 11.255076 7.627726 0.000000 10 C 1.320773 1.357194 5.728232 9.941755 0.000000 11 C 2.201628 1.321097 5.659486 11.329796 2.085211 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923216 3.169512 10.357364 6.774982 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031607 2.305366 7.756215 7.336377 18 C 5.232963 7.358983 1.377499 6.858757 6.538028 19 C 8.236746 10.379962 6.482613 1.162374 9.093441 20 C 5.620836 7.858192 2.461103 5.390008 6.842574 21 C 6.536829 8.789889 3.730627 4.829831 7.715251 22 C 7.260544 9.511166 4.874977 3.508204 8.330764 23 C 7.182165 9.390776 5.085882 2.591264 8.158206 24 C 6.356304 8.521722 4.248217 3.509324 7.333452 25 C 5.523143 7.716528 2.867580 4.831462 6.634464 26 C 4.024335 4.365369 4.423074 11.339433 4.652797 27 C 4.398176 4.471403 5.180077 11.507108 4.775495 28 C 5.483723 5.047999 6.529369 12.820886 5.623635 29 C 6.175317 5.506982 7.203679 13.910735 6.298108 30 C 5.915779 5.416887 6.684520 13.782179 6.205055 31 C 4.908992 4.866018 5.359353 12.562637 5.432096 32 H 2.100039 2.150098 6.347631 9.643275 1.081838 33 H 3.230380 2.148552 6.153837 12.274444 3.145358 34 H 3.243618 5.022899 1.912374 8.158650 4.380871 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889746 8.921489 3.349247 7.712522 8.190132 37 H 6.907908 9.116512 4.071844 5.633649 8.111501 38 H 8.093457 10.325559 5.833745 3.490123 9.132555 39 H 6.614110 8.664879 4.888203 3.492588 7.469764 40 H 5.108802 7.194983 2.520200 5.646024 6.196362 41 H 4.187991 4.537499 4.923210 10.699312 4.577854 42 H 7.122982 6.232865 8.277094 14.912510 7.123501 43 H 6.712341 6.088897 7.445593 14.694866 6.974675 44 H 3.258280 3.957381 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953067 2.986134 9.629653 6.658039 47 H 6.632449 7.913466 3.468438 10.538475 7.736458 48 H 6.078358 6.931869 4.176263 11.318945 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205939 4.782498 4.812230 3.912268 4.669654 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368318 8.960325 8.921263 8.914421 9.256570 20 C 7.381183 5.359474 5.277397 4.930074 5.474199 21 C 8.374799 6.405180 6.524089 6.142543 6.763529 22 C 9.253515 7.483957 7.589946 7.340132 7.878866 23 C 9.250488 7.671627 7.622059 7.537870 7.927691 24 C 8.360694 6.825212 6.589774 6.593715 6.867651 25 C 7.383548 5.626598 5.334357 5.232070 5.558020 26 C 3.298782 2.514298 1.523581 2.534667 2.995186 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356185 4.392498 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211916 6.626286 7.625633 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384362 2.658529 1.921932 2.474184 3.066786 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124987 5.740451 5.871527 4.948571 5.669221 37 H 8.621323 6.561099 6.817594 6.309312 7.040848 38 H 10.093650 8.347062 8.552874 8.271606 8.857404 39 H 8.607003 7.280605 6.930204 7.069578 7.210341 40 H 6.829445 5.136041 4.615329 4.607081 4.786758 41 H 4.007843 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004194 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063066 4.218964 2.781842 2.168027 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942047 3.762361 2.451474 2.423657 25 C 4.157666 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742906 29 C 6.573631 8.983750 8.546845 12.902636 9.541018 30 C 5.868764 8.213548 7.959215 12.722954 9.089300 31 C 4.527305 6.851781 6.606902 11.482586 7.761151 32 H 6.761403 7.935459 7.048825 8.888728 7.142685 33 H 5.722138 7.618944 7.213452 11.283121 8.076523 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591613 2.151519 41 H 4.885888 7.127898 6.267912 9.752881 6.897269 42 H 7.638074 10.050684 9.623496 13.920342 10.611524 43 H 6.514260 8.774736 8.661642 13.617504 9.866466 44 H 3.378933 5.135187 5.003135 9.874842 6.123337 45 H 2.552588 3.919483 3.531077 8.120780 4.475382 46 H 2.763942 4.792925 4.183514 8.565963 5.078977 47 H 2.689585 4.480680 4.392892 9.428872 5.578474 48 H 3.434301 5.703898 5.399617 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072268 9.025012 7.915841 6.705363 27 C 8.696273 9.603530 9.356628 8.133954 7.049417 28 C 10.079058 10.986582 10.715481 9.471083 8.410991 29 C 10.840775 11.847949 11.703194 10.513532 9.372115 30 C 10.323615 11.430705 11.448784 10.353777 9.123402 31 C 8.969947 10.100836 10.180203 9.137476 7.875349 32 H 7.923966 8.372044 8.095498 7.325277 6.817685 33 H 9.097267 10.060754 10.115159 9.208501 8.151379 34 H 5.105020 5.998744 5.843249 4.725107 3.531871 35 H 6.800757 8.070039 8.397787 7.540985 6.166332 36 H 2.928446 4.248960 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247969 9.040578 8.662399 7.387674 6.404449 42 H 11.918152 12.914318 12.740727 11.530530 10.411050 43 H 11.054323 12.213618 12.314747 11.265677 10.002681 44 H 7.090132 8.247342 8.556997 7.778503 6.542502 45 H 5.418980 6.518320 6.813469 6.092273 4.902054 46 H 6.434170 7.420874 7.299969 6.144537 4.914860 47 H 6.773754 7.929634 8.085243 7.122447 5.811274 48 H 7.826410 8.928560 8.928057 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608463 6.429617 7.194190 7.206736 33 H 3.141603 3.657007 4.065591 4.061807 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336200 9.142066 10.511752 11.159751 10.518161 38 H 10.051627 10.628406 12.013623 12.845570 12.382224 39 H 8.137908 8.171056 9.453999 10.589008 10.571233 40 H 5.884083 6.111619 7.450828 8.461109 8.304421 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321332 3.651803 4.733620 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662980 3.187355 3.924480 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012220 4.960235 0.000000 35 H 2.828393 7.117701 4.771786 3.478053 0.000000 36 H 7.849490 8.739707 8.543065 5.218979 5.204583 37 H 9.141227 8.386664 9.278438 5.634994 6.814608 38 H 11.036370 9.131553 10.904444 7.023336 8.939191 39 H 9.432247 7.372504 9.479985 5.012401 8.078928 40 H 7.115656 6.447294 7.558706 2.743544 5.623999 41 H 3.368800 5.267271 4.217349 3.169807 4.519809 42 H 3.389592 7.975377 4.828814 6.929638 6.059532 43 H 2.135645 7.996769 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640361 2.559997 45 H 4.103362 4.595578 3.788892 2.553409 3.023854 46 H 4.246714 7.401175 6.238254 2.643505 3.062083 47 H 4.425519 8.584372 6.822380 3.876356 2.513193 48 H 3.063954 7.871547 5.722870 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305997 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804660 10.087209 7.322805 5.421527 42 H 11.087155 12.242917 13.917218 11.564570 9.479918 43 H 9.721107 11.165589 13.133861 11.535432 9.225524 44 H 6.026047 7.104785 9.056849 8.291880 6.097324 45 H 4.824820 5.524752 7.339103 6.661973 4.587015 46 H 5.804359 6.869490 8.445816 6.372172 4.036732 47 H 5.371372 6.958490 8.858195 7.542233 5.155825 48 H 6.700591 8.106204 9.917878 8.081837 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490737 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821751 48 H 3.550199 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828769308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3054 2543. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000022 0.000000181 0.000000040 2 9 0.000000244 0.000000818 0.000000492 3 9 -0.000000017 0.000000740 0.000000108 4 8 0.000000010 0.000000081 -0.000000071 5 7 0.000000247 -0.000000221 0.000000558 6 7 0.000000289 -0.000000207 0.000000392 7 7 0.000000760 -0.000000208 0.000000827 8 7 -0.000000072 -0.000000123 -0.000000317 9 7 -0.000000474 -0.000001665 -0.000000920 10 6 0.000000462 -0.000000304 0.000000431 11 6 0.000000496 0.000000050 0.000000696 12 6 0.000000262 0.000000162 0.000000342 13 6 0.000000007 0.000000321 0.000000098 14 6 -0.000000062 0.000000382 -0.000000022 15 6 -0.000000233 0.000000648 -0.000000205 16 6 -0.000000102 0.000000223 -0.000000006 17 6 -0.000000209 -0.000000144 -0.000000151 18 6 -0.000000178 -0.000000164 -0.000000265 19 6 -0.000000312 -0.000001472 -0.000000711 20 6 -0.000000187 -0.000000600 -0.000000394 21 6 -0.000000207 -0.000000793 -0.000000346 22 6 -0.000000315 -0.000001081 -0.000000511 23 6 -0.000000303 -0.000001169 -0.000000638 24 6 -0.000000307 -0.000000917 -0.000000642 25 6 -0.000000324 -0.000000608 -0.000000556 26 6 0.000000072 0.000000538 0.000000230 27 6 0.000000012 0.000000531 0.000000133 28 6 0.000000027 0.000000786 0.000000176 29 6 0.000000161 0.000000993 0.000000387 30 6 0.000000221 0.000001016 0.000000467 31 6 0.000000191 0.000000785 0.000000377 32 1 0.000000425 -0.000000627 0.000000509 33 1 0.000000459 0.000000327 0.000000677 34 1 -0.000000058 -0.000000109 -0.000000051 35 1 0.000000027 0.000000594 0.000000145 36 1 -0.000000125 -0.000000231 -0.000000226 37 1 -0.000000116 -0.000000774 -0.000000295 38 1 -0.000000233 -0.000001266 -0.000000523 39 1 -0.000000395 -0.000000970 -0.000000740 40 1 -0.000000292 -0.000000454 -0.000000508 41 1 -0.000000044 0.000000334 -0.000000002 42 1 0.000000158 0.000001182 0.000000432 43 1 0.000000284 0.000001211 0.000000593 44 1 0.000000332 0.000000310 0.000000527 45 1 0.000000250 -0.000000066 0.000000297 46 1 -0.000000316 0.000000451 -0.000000355 47 1 -0.000000313 0.000000702 -0.000000310 48 1 -0.000000222 0.000000806 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001665 RMS 0.000000509 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 0.000000039 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= -5.87D-11 DEPred=-1.19D-11 R= 4.93D+00 Trust test= 4.93D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00308 0.00326 0.00406 0.00745 Eigenvalues --- 0.00951 0.00957 0.01102 0.01391 0.01639 Eigenvalues --- 0.01805 0.01913 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02173 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02235 0.02239 Eigenvalues --- 0.02246 0.02261 0.02272 0.02294 0.02404 Eigenvalues --- 0.02455 0.02499 0.03178 0.04573 0.04730 Eigenvalues --- 0.04862 0.05020 0.05444 0.05545 0.05596 Eigenvalues --- 0.05726 0.05916 0.06511 0.06727 0.07155 Eigenvalues --- 0.07412 0.08533 0.08592 0.09781 0.12698 Eigenvalues --- 0.15002 0.15486 0.15742 0.15881 0.15954 Eigenvalues --- 0.15970 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16023 0.16048 0.16160 0.16869 0.18260 Eigenvalues --- 0.18947 0.19380 0.20677 0.21906 0.22172 Eigenvalues --- 0.22214 0.22911 0.23128 0.23426 0.23905 Eigenvalues --- 0.24358 0.24582 0.24840 0.24930 0.25024 Eigenvalues --- 0.25129 0.25220 0.25759 0.26096 0.26812 Eigenvalues --- 0.27538 0.28648 0.29515 0.29815 0.30722 Eigenvalues --- 0.32367 0.33369 0.34455 0.34503 0.34551 Eigenvalues --- 0.34690 0.34728 0.34822 0.35076 0.35341 Eigenvalues --- 0.35419 0.35461 0.35475 0.35494 0.35501 Eigenvalues --- 0.35663 0.35909 0.35977 0.36527 0.36837 Eigenvalues --- 0.39883 0.40622 0.41003 0.41917 0.42435 Eigenvalues --- 0.42965 0.44274 0.45506 0.45844 0.46720 Eigenvalues --- 0.46872 0.46975 0.47497 0.47719 0.47855 Eigenvalues --- 0.48109 0.48372 0.49179 0.51223 0.52201 Eigenvalues --- 0.52607 0.54009 0.54423 0.56607 0.59560 Eigenvalues --- 0.62676 0.68168 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.65844664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92164663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.065971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693354 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366903 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112732 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949319 7 7 0 2.699241 12.613260 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213636 11.972955 10 6 0 3.042221 11.800590 5.588999 11 6 0 1.476798 12.202157 4.271312 12 6 0 -0.110676 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679762 21 6 0 -0.114992 6.362612 10.059539 22 6 0 0.815609 5.789128 10.909366 23 6 0 2.015265 5.284084 10.388634 24 6 0 2.268893 5.361923 9.013073 25 6 0 1.328601 5.934753 8.171808 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438702 2.107757 32 1 0 3.996885 11.854824 6.095012 33 1 0 0.828089 12.596883 3.501700 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069971 8.956133 37 1 0 -1.028793 6.769997 10.479511 38 1 0 0.624078 5.737015 11.975680 39 1 0 3.197525 4.971247 8.610947 40 1 0 1.519691 5.988986 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828076 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085167 4.835914 45 1 0 -0.253855 10.109017 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596080 2.841713 0.000000 6 N 5.924568 5.184269 6.195325 3.083105 1.348469 7 N 7.625230 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343262 12.684795 13.144404 9.009733 10.158723 10 C 7.206045 5.845279 6.167920 4.057588 2.080651 11 C 6.591859 4.021898 5.238921 3.800805 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975554 9.159447 20 C 3.979954 7.629230 9.471603 4.749108 6.043873 21 C 4.695788 8.720699 10.828842 6.073239 7.042212 22 C 6.069737 9.945709 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205362 6.762099 7.992364 24 C 6.292599 9.302074 9.900020 5.603858 7.127832 25 C 4.977784 7.982726 8.962358 4.465688 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920198 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814228 4.782424 3.122707 33 H 6.776765 3.415756 5.039116 4.288977 2.135163 34 H 4.102361 4.776291 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448123 7.241673 10.601075 6.039942 6.840444 37 H 4.419718 8.732420 11.359620 6.576986 7.296843 38 H 6.766780 10.808883 12.674554 7.981894 8.802119 39 H 7.118226 9.741423 9.737776 5.790563 7.452453 40 H 4.921526 7.361520 7.951023 3.613986 5.602401 41 H 6.555858 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472426 2.619525 5.173622 47 H 3.462974 4.387732 6.570558 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424524 0.000000 9 N 9.170167 11.255050 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941730 0.000000 11 C 2.201628 1.321097 5.659479 11.329780 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888376 5.976503 17 C 6.020387 8.031612 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236732 10.379938 6.482613 1.162374 9.093417 20 C 5.620828 7.858182 2.461103 5.390008 6.842560 21 C 6.536846 8.789909 3.730631 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182153 9.390756 5.085882 2.591264 8.158185 24 C 6.356264 8.521670 4.248214 3.509325 7.333400 25 C 5.523102 7.716478 2.867576 4.831462 6.634413 26 C 4.024348 4.365370 4.423073 11.339431 4.652807 27 C 4.398196 4.471399 5.180075 11.507104 4.775508 28 C 5.483745 5.048000 6.529367 12.820881 5.623653 29 C 6.175337 5.506990 7.203678 13.910731 6.298128 30 C 5.915794 5.416898 6.684520 13.782177 6.205073 31 C 4.909004 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347617 9.643242 1.081838 33 H 3.230380 2.148553 6.153832 12.274430 3.145358 34 H 3.243618 5.022883 1.912372 8.158648 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889742 8.921496 3.349247 7.712526 8.190130 37 H 6.907947 9.116561 4.071851 5.633648 8.111543 38 H 8.093484 10.325591 5.833749 3.490123 9.132582 39 H 6.614050 8.664799 4.888198 3.492589 7.469686 40 H 5.108734 7.194902 2.520193 5.646024 6.196282 41 H 4.188011 4.537488 4.923206 10.699306 4.577865 42 H 7.123003 6.232875 8.277093 14.912506 7.123523 43 H 6.712354 6.088912 7.445593 14.694864 6.974693 44 H 3.258277 3.957386 4.081758 10.967687 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632350 6.953056 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368303 8.960328 8.921262 8.914421 9.256571 20 C 7.381179 5.359480 5.277399 4.930074 5.474198 21 C 8.374824 6.405206 6.524103 6.142547 6.763524 22 C 9.253534 7.483979 7.589957 7.340135 7.878862 23 C 9.250476 7.671631 7.622059 7.537870 7.927691 24 C 8.360653 6.825197 6.589763 6.593711 6.867655 25 C 7.383508 5.626580 5.334344 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125001 5.740461 5.871530 4.948571 5.669216 37 H 8.621374 6.561143 6.817618 6.309320 7.040841 38 H 10.093685 8.347094 8.552891 8.271611 8.857398 39 H 8.606939 7.280575 6.930184 7.069572 7.210349 40 H 6.829376 5.136002 4.615301 4.607073 4.786769 41 H 4.007825 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284733 6.757688 27 C 4.868814 7.231235 6.547114 10.517680 7.363233 28 C 6.123172 8.523829 7.899754 11.852430 8.742904 29 C 6.573631 8.983752 8.546845 12.902632 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935450 7.048812 8.888697 7.142666 33 H 5.722140 7.618961 7.213456 11.283109 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752875 6.897266 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661645 13.617503 9.866468 44 H 3.378941 5.135203 5.003147 9.874848 6.123348 45 H 2.552588 3.919494 3.531085 8.120786 4.475391 46 H 2.763941 4.792920 4.183512 8.565965 5.078976 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915828 6.705349 27 C 8.696282 9.603537 9.356624 8.133939 7.049402 28 C 10.079067 10.986589 10.715477 9.471068 8.410976 29 C 10.840786 11.847957 11.703191 10.513518 9.372101 30 C 10.323628 11.430715 11.448783 10.353765 9.123389 31 C 8.969960 10.100846 10.180203 9.137465 7.875337 32 H 7.923977 8.372048 8.095470 7.325217 6.817629 33 H 9.097296 10.060775 10.115150 9.208463 8.151343 34 H 5.105030 5.998752 5.843247 4.725094 3.531856 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662394 7.387657 6.404432 42 H 11.918162 12.914326 12.740724 11.530516 10.411036 43 H 11.054337 12.213629 12.314748 11.265666 10.002670 44 H 7.090162 8.247368 8.557004 7.778492 6.542489 45 H 5.419010 6.518345 6.813476 6.092260 4.902038 46 H 6.434164 7.420869 7.299970 6.144544 4.914868 47 H 6.773742 7.929624 8.085243 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429643 7.194216 7.206757 33 H 3.141584 3.656976 4.065559 4.061786 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336222 9.142086 10.511771 11.159772 10.518185 38 H 10.051642 10.628419 12.013637 12.845585 12.382241 39 H 8.137886 8.171031 9.453974 10.588985 10.571211 40 H 5.884056 6.111590 7.450801 8.461083 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662977 3.187352 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431599 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739698 8.543086 5.218980 5.204583 37 H 9.141251 8.386700 9.278494 5.635012 6.814618 38 H 11.036387 9.131575 10.904483 7.023349 8.939197 39 H 9.432226 7.372417 9.479923 5.012380 8.078922 40 H 7.115632 6.447208 7.558641 2.743510 5.623991 41 H 3.368800 5.267289 4.217314 3.169806 4.519809 42 H 3.389592 7.975406 4.828793 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023850 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087220 7.322778 5.421495 42 H 11.087156 12.242937 13.917233 11.564546 9.479893 43 H 9.721112 11.165613 13.133878 11.535412 9.225502 44 H 6.026065 7.104833 9.056885 8.291855 6.097293 45 H 4.824830 5.524800 7.339138 6.661947 4.586978 46 H 5.804354 6.869481 8.445808 6.372183 4.036748 47 H 5.371363 6.958471 8.858180 7.542250 5.155848 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830377281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2122 320. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 0.000000220 -0.000000015 2 9 0.000000252 0.000000808 0.000000468 3 9 -0.000000016 0.000000755 0.000000102 4 8 -0.000000022 0.000000083 -0.000000150 5 7 0.000000337 0.000000113 0.000000348 6 7 0.000000462 -0.000000441 0.000000576 7 7 0.000000311 -0.000000176 0.000000644 8 7 -0.000000176 -0.000000032 -0.000000129 9 7 -0.000000470 -0.000001652 -0.000000925 10 6 0.000000459 -0.000000456 0.000000513 11 6 0.000000508 0.000000148 0.000000667 12 6 0.000000304 0.000000028 0.000000329 13 6 0.000000124 0.000000350 0.000000174 14 6 -0.000000023 0.000000395 0.000000015 15 6 -0.000000262 0.000000580 -0.000000210 16 6 -0.000000076 0.000000169 -0.000000152 17 6 -0.000000014 -0.000000071 -0.000000268 18 6 -0.000000148 -0.000000431 -0.000000061 19 6 -0.000000133 -0.000001626 -0.000000540 20 6 -0.000000219 -0.000000538 -0.000000378 21 6 -0.000000203 -0.000000763 -0.000000583 22 6 -0.000000332 -0.000001008 -0.000000486 23 6 -0.000000459 -0.000001069 -0.000000698 24 6 -0.000000392 -0.000000903 -0.000000868 25 6 -0.000000343 -0.000000630 -0.000000453 26 6 0.000000123 0.000000538 0.000000200 27 6 0.000000069 0.000000517 0.000000091 28 6 0.000000012 0.000000762 0.000000229 29 6 0.000000166 0.000001014 0.000000357 30 6 0.000000223 0.000001016 0.000000459 31 6 0.000000111 0.000000843 0.000000362 32 1 0.000000492 -0.000000624 0.000000549 33 1 0.000000543 0.000000285 0.000000816 34 1 -0.000000133 -0.000000055 -0.000000023 35 1 0.000000036 0.000000623 0.000000145 36 1 -0.000000082 -0.000000236 -0.000000181 37 1 -0.000000097 -0.000000725 -0.000000282 38 1 -0.000000192 -0.000001249 -0.000000482 39 1 -0.000000388 -0.000001025 -0.000000704 40 1 -0.000000317 -0.000000506 -0.000000485 41 1 -0.000000066 0.000000359 -0.000000005 42 1 0.000000165 0.000001181 0.000000434 43 1 0.000000276 0.000001211 0.000000604 44 1 0.000000343 0.000000281 0.000000478 45 1 0.000000214 -0.000000017 0.000000363 46 1 -0.000000316 0.000000462 -0.000000360 47 1 -0.000000325 0.000000685 -0.000000321 48 1 -0.000000221 0.000000804 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001652 RMS 0.000000511 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 0.000000056 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 9.55D-12 DEPred=-1.07D-11 R=-8.96D-01 Trust test=-8.96D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00194 0.00290 0.00327 0.00405 0.00762 Eigenvalues --- 0.00953 0.00960 0.01099 0.01389 0.01639 Eigenvalues --- 0.01805 0.01915 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02193 Eigenvalues --- 0.02200 0.02210 0.02218 0.02236 0.02239 Eigenvalues --- 0.02247 0.02261 0.02272 0.02294 0.02409 Eigenvalues --- 0.02454 0.02499 0.03185 0.04573 0.04730 Eigenvalues --- 0.04922 0.05016 0.05438 0.05542 0.05599 Eigenvalues --- 0.05692 0.05948 0.06557 0.06732 0.07153 Eigenvalues --- 0.07417 0.08533 0.08591 0.09788 0.12686 Eigenvalues --- 0.14946 0.15484 0.15784 0.15888 0.15954 Eigenvalues --- 0.15970 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16023 0.16049 0.16157 0.16864 0.18334 Eigenvalues --- 0.18974 0.19368 0.20636 0.21932 0.22200 Eigenvalues --- 0.22282 0.22912 0.23138 0.23437 0.23899 Eigenvalues --- 0.24351 0.24574 0.24837 0.24932 0.25026 Eigenvalues --- 0.25127 0.25222 0.25757 0.26146 0.26779 Eigenvalues --- 0.27518 0.28649 0.29512 0.29783 0.30711 Eigenvalues --- 0.32362 0.33360 0.34456 0.34504 0.34551 Eigenvalues --- 0.34692 0.34742 0.34821 0.35076 0.35341 Eigenvalues --- 0.35419 0.35461 0.35477 0.35493 0.35501 Eigenvalues --- 0.35662 0.35905 0.35978 0.36526 0.36861 Eigenvalues --- 0.39880 0.40635 0.41134 0.41972 0.42432 Eigenvalues --- 0.42958 0.44319 0.45508 0.45796 0.46709 Eigenvalues --- 0.46872 0.46976 0.47506 0.47709 0.47880 Eigenvalues --- 0.48108 0.48372 0.49163 0.51300 0.52210 Eigenvalues --- 0.52575 0.54003 0.54438 0.56595 0.59548 Eigenvalues --- 0.62581 0.68198 1.26473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.70171449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93771288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -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 0.000204 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.294568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964143 7.975539 6.693351 2 9 0 -1.999295 10.813144 2.800568 3 9 0 2.382608 9.366925 -0.039965 4 8 0 1.081475 8.427444 4.474812 5 7 0 1.112722 11.201111 5.092207 6 7 0 2.117578 10.929019 5.949296 7 7 0 2.699203 12.613297 4.557547 8 7 0 -0.488848 7.381079 6.490146 9 7 0 3.764173 4.213623 11.972960 10 6 0 3.042212 11.800606 5.588980 11 6 0 1.476762 12.202184 4.271329 12 6 0 -0.110678 10.433578 5.114465 13 6 0 -0.055617 9.193673 4.182002 14 6 0 -1.352206 8.341253 4.377536 15 6 0 -1.363529 7.116936 3.455189 16 6 0 -1.474791 7.893206 5.807155 17 6 0 -2.183716 7.277528 8.049445 18 6 0 -0.864187 7.032598 7.768889 19 6 0 2.979990 4.694068 11.262086 20 6 0 0.123380 6.438854 8.679762 21 6 0 -0.114968 6.362664 10.059545 22 6 0 0.815630 5.789178 10.909374 23 6 0 2.015259 5.284076 10.388636 24 6 0 2.268864 5.361860 9.013068 25 6 0 1.328576 5.934694 8.171801 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182929 9.292712 1.975279 28 6 0 1.296073 9.724360 0.662989 29 6 0 0.330582 10.509362 0.053114 30 6 0 -0.787955 10.870533 0.796548 31 6 0 -0.899098 10.438700 2.107759 32 1 0 3.996884 11.854842 6.094978 33 1 0 0.828033 12.596919 3.501737 34 1 0 0.904314 7.985724 5.327957 35 1 0 -2.211716 8.974560 4.140769 36 1 0 -2.733747 7.069978 8.956134 37 1 0 -1.028747 6.770097 10.479519 38 1 0 0.624119 5.737109 11.975694 39 1 0 3.197476 4.971140 8.610938 40 1 0 1.519647 5.988885 7.105913 41 1 0 1.957310 8.680208 2.419940 42 1 0 0.453417 10.828093 -0.975812 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940594 11.085150 4.835922 45 1 0 -0.253850 10.109003 6.146637 46 1 0 -0.481155 6.499084 3.637251 47 1 0 -2.256667 6.513188 3.635038 48 1 0 -1.363542 7.424945 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912911 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439560 3.884171 5.596073 2.841722 0.000000 6 N 5.924572 5.184260 6.195290 3.083097 1.348469 7 N 7.625218 5.329485 5.637045 4.488346 2.190217 8 N 2.553774 5.260562 7.404808 2.760863 4.371716 9 N 9.343261 12.684795 13.144414 9.009738 10.158737 10 C 7.206045 5.845264 6.167892 4.057595 2.080651 11 C 6.591840 4.021883 5.238941 3.800831 1.344810 12 C 4.083761 3.010825 5.824291 2.419702 1.444407 13 C 4.031160 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712796 3.807189 5.595721 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331295 9.521315 4.976121 5.916609 18 C 2.540814 6.345488 8.773196 4.072118 5.333788 19 C 8.183771 11.568649 12.244542 7.975559 9.159459 20 C 3.979953 7.629225 9.471607 4.749109 6.043876 21 C 4.695789 8.720677 10.828831 6.073223 7.042176 22 C 6.069738 9.945691 11.625133 6.959505 7.950894 23 C 6.759701 10.211073 11.205370 6.762102 7.992374 24 C 6.292596 9.302088 9.900044 5.603879 7.127879 25 C 4.977781 7.982741 8.962382 4.465713 6.104559 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672514 29 C 7.833787 3.615124 2.350454 4.944658 5.146137 30 C 6.920193 2.342378 3.607361 4.795110 4.708986 31 C 5.599931 1.353007 4.065834 3.683851 3.679079 32 H 7.991429 6.920436 6.814187 4.782426 3.122707 33 H 6.776736 3.415740 5.039168 4.289012 2.135163 34 H 4.102361 4.776291 5.736520 0.976913 3.230747 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241664 10.601077 6.039941 6.840433 37 H 4.419720 8.732381 11.359595 6.576956 7.296774 38 H 6.766782 10.808856 12.674537 7.981873 8.802070 39 H 7.118224 9.741450 9.737815 5.790599 7.452530 40 H 4.921522 7.361551 7.951065 3.614036 5.602491 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867516 4.503007 2.594725 5.988896 6.115120 43 H 7.361156 2.554501 4.507395 5.764526 5.439577 44 H 4.149033 2.310303 6.145750 3.358953 2.072496 45 H 3.492314 3.839085 6.765769 2.721347 2.042558 46 H 4.205341 4.649291 5.472437 2.619523 5.173626 47 H 3.462985 4.387733 6.570565 3.938628 5.954221 48 H 4.608694 3.469751 4.877635 3.355594 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435521 6.424539 0.000000 9 N 9.170188 11.255089 7.627727 0.000000 10 C 1.320773 1.357193 5.728237 9.941768 0.000000 11 C 2.201628 1.321097 5.659490 11.329805 2.085210 12 C 2.430540 3.599550 3.369460 10.036995 3.469098 13 C 3.295076 4.407254 2.966600 10.004536 4.286284 14 C 4.605037 5.890388 2.475974 10.045155 5.722380 15 C 5.733294 6.923220 3.169512 10.357364 6.774983 16 C 4.705473 6.423628 1.304161 8.888376 5.976511 17 C 6.020394 8.031605 2.305366 7.756215 7.336379 18 C 5.232966 7.358985 1.377499 6.858757 6.538032 19 C 8.236753 10.379974 6.482613 1.162374 9.093453 20 C 5.620841 7.858197 2.461103 5.390008 6.842580 21 C 6.536820 8.789878 3.730625 4.829831 7.715242 22 C 7.260538 9.511159 4.874976 3.508204 8.330759 23 C 7.182172 9.390786 5.085882 2.591265 8.158217 24 C 6.356323 8.521748 4.248218 3.509325 7.333478 25 C 5.523164 7.716553 2.867581 4.831462 6.634489 26 C 4.024329 4.365370 4.423074 11.339435 4.652793 27 C 4.398167 4.471406 5.180078 11.507111 4.775489 28 C 5.483713 5.048000 6.529370 12.820889 5.623627 29 C 6.175308 5.506980 7.203680 13.910738 6.298100 30 C 5.915771 5.416882 6.684520 13.782181 6.205048 31 C 4.908986 4.866014 5.359353 12.562638 5.432090 32 H 2.100039 2.150098 6.347637 9.643291 1.081838 33 H 3.230380 2.148552 6.153840 12.274452 3.145358 34 H 3.243618 5.022906 1.912375 8.158652 4.380875 35 H 5.082663 6.126274 3.320697 10.941709 6.139024 36 H 6.889748 8.921485 3.349247 7.712521 8.190133 37 H 6.907888 9.116488 4.071841 5.633650 8.111480 38 H 8.093443 10.325543 5.833744 3.490123 9.132541 39 H 6.614140 8.664919 4.888205 3.492588 7.469803 40 H 5.108836 7.195023 2.520203 5.646025 6.196402 41 H 4.187982 4.537505 4.923211 10.699315 4.577850 42 H 7.122972 6.232862 8.277095 14.912512 7.123492 43 H 6.712334 6.088890 7.445593 14.694867 6.974666 44 H 3.258281 3.957380 4.081748 10.967681 4.116032 45 H 2.516950 4.185357 2.759491 9.211192 3.746535 46 H 5.632343 6.953073 2.986132 9.629652 6.658041 47 H 6.632448 7.913469 3.468438 10.538475 7.736459 48 H 6.078354 6.931871 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377469 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881589 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965486 2.519205 1.503191 2.479258 17 C 7.205935 4.782494 4.812228 3.912268 4.669656 18 C 6.666152 4.379544 4.264950 3.667700 4.343324 19 C 10.368326 8.960326 8.921264 8.914422 9.256570 20 C 7.381185 5.359472 5.277397 4.930074 5.474199 21 C 8.374787 6.405168 6.524083 6.142541 6.763531 22 C 9.253507 7.483947 7.589941 7.340131 7.878868 23 C 9.250494 7.671626 7.622059 7.537870 7.927690 24 C 8.360715 6.825221 6.589780 6.593716 6.867648 25 C 7.383568 5.626607 5.334364 5.232072 5.558017 26 C 3.298785 2.514297 1.523581 2.534667 2.995187 27 C 3.717958 3.581827 2.532475 3.619810 3.661774 28 C 4.380910 4.722031 3.806855 4.766994 4.654947 29 C 4.687506 5.081115 4.350621 5.121825 5.094378 30 C 4.356184 4.392498 3.848308 4.420306 4.635639 31 C 3.665463 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581295 4.861189 5.902146 34 H 4.384370 2.658529 1.921932 2.474184 3.066785 35 H 4.903006 2.737002 2.167597 1.093569 2.154115 36 H 8.124982 5.740446 5.871525 4.948571 5.669224 37 H 8.621298 6.561078 6.817583 6.309308 7.040852 38 H 10.093633 8.347048 8.552866 8.271604 8.857407 39 H 8.607036 7.280620 6.930215 7.069580 7.210337 40 H 6.829480 5.136060 4.615342 4.607084 4.786752 41 H 4.007853 3.822479 2.724038 3.860048 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004190 5.073351 4.697584 5.095393 5.348919 44 H 2.722158 1.091281 2.188260 2.812207 4.222798 45 H 3.300485 1.091433 2.176446 2.731492 4.174656 46 H 6.063072 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862253 4.237132 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719587 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540807 4.942046 3.762360 2.451475 2.423657 25 C 4.157666 3.762229 2.485145 3.717012 1.401678 26 C 3.860751 6.240824 5.750403 10.284736 6.757687 27 C 4.868815 7.231235 6.547115 10.517687 7.363236 28 C 6.123174 8.523829 7.899755 11.852437 8.742906 29 C 6.573631 8.983750 8.546845 12.902638 9.541018 30 C 5.868764 8.213546 7.959214 12.722956 9.089299 31 C 4.527305 6.851780 6.606901 11.482587 7.761150 32 H 6.761407 7.935462 7.048831 8.888743 7.142693 33 H 5.722137 7.618937 7.213450 11.283128 8.076524 34 H 2.428648 4.176597 3.161360 7.096288 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603722 2.939026 37 H 4.826108 2.738010 2.728278 4.581733 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183021 5.881490 4.632037 2.674445 3.407197 40 H 3.778872 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752883 6.897271 42 H 7.638075 10.050684 9.623496 13.920344 10.611524 43 H 6.514260 8.774735 8.661641 13.617505 9.866466 44 H 3.378929 5.135179 5.003130 9.874841 6.123333 45 H 2.552587 3.919479 3.531074 8.120779 4.475379 46 H 2.763941 4.792926 4.183514 8.565963 5.078977 47 H 2.689586 4.480683 4.392893 9.428872 5.578475 48 H 3.434301 5.703899 5.399618 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072264 9.025013 7.915847 6.705369 27 C 8.696268 9.603526 9.356629 8.133961 7.049424 28 C 10.079053 10.986578 10.715483 9.471090 8.410998 29 C 10.840770 11.847945 11.703195 10.513538 9.372122 30 C 10.323609 11.430700 11.448784 10.353782 9.123408 31 C 8.969941 10.100831 10.180204 9.137482 7.875355 32 H 7.923960 8.372041 8.095511 7.325307 6.817713 33 H 9.097254 10.060744 10.115164 9.208519 8.151397 34 H 5.105016 5.998741 5.843250 4.725113 3.531879 35 H 6.800754 8.070037 8.397787 7.540987 6.166334 36 H 2.928449 4.248962 5.272055 5.286495 4.290282 37 H 1.085068 2.132769 3.388582 3.873997 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873616 39 H 3.873899 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873221 3.393914 2.142831 1.084233 41 H 8.247965 9.040574 8.662401 7.387681 6.404457 42 H 11.918147 12.914315 12.740728 11.530537 10.411056 43 H 11.054317 12.213613 12.314748 11.265682 10.002686 44 H 7.090118 8.247331 8.556995 7.778510 6.542509 45 H 5.418966 6.518308 6.813467 6.092280 4.902063 46 H 6.434172 7.420876 7.299968 6.144533 4.914856 47 H 6.773760 7.929638 8.085243 7.122442 5.811268 48 H 7.826411 8.928562 8.928056 7.816276 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623576 5.608455 6.429606 7.194179 7.206726 33 H 3.141612 3.657022 4.065605 4.061817 3.593032 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294925 8.307421 9.594866 10.024133 9.209189 37 H 8.336189 9.142057 10.511743 11.159741 10.518150 38 H 10.051619 10.628399 12.013617 12.845563 12.382217 39 H 8.137919 8.171068 9.454011 10.589020 10.571243 40 H 5.884096 6.111633 7.450842 8.461121 8.304433 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486746 5.711446 6.134564 5.430345 46 H 3.321334 3.651806 4.733623 5.439420 5.222383 47 H 4.004461 4.723492 5.636193 5.957638 5.403757 48 H 2.662981 3.187356 3.924482 4.233589 3.846572 31 32 33 34 35 31 C 0.000000 32 H 6.471013 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012223 4.960244 0.000000 35 H 2.828393 7.117701 4.771784 3.478054 0.000000 36 H 7.849488 8.739710 8.543055 5.218980 5.204583 37 H 9.141216 8.386644 9.278412 5.634986 6.814604 38 H 11.036362 9.131540 10.904426 7.023331 8.939188 39 H 9.432257 7.372548 9.480015 5.012411 8.078932 40 H 7.115668 6.447336 7.558738 2.743561 5.624002 41 H 3.368800 5.267264 4.217366 3.169807 4.519809 42 H 3.389592 7.975365 4.828823 6.929638 6.059532 43 H 2.135645 7.996759 4.100764 6.553034 4.571489 44 H 2.804014 5.153284 2.682077 3.640361 2.559995 45 H 4.103362 4.595580 3.788890 2.553409 3.023856 46 H 4.246716 7.401176 6.238263 2.643504 3.062083 47 H 4.425519 8.584373 6.822384 3.876356 2.513193 48 H 3.063956 7.871544 5.722877 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306005 0.000000 38 H 4.708455 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762713 4.299514 4.957834 2.473058 0.000000 41 H 8.204919 8.804651 10.087203 7.322817 5.421542 42 H 11.087155 12.242906 13.917211 11.564581 9.479930 43 H 9.721105 11.165577 13.133852 11.535442 9.225535 44 H 6.026039 7.104762 9.056832 8.291893 6.097341 45 H 4.824815 5.524729 7.339086 6.661987 4.587033 46 H 5.804361 6.869494 8.445819 6.372166 4.036723 47 H 5.371376 6.958499 8.858203 7.542225 5.155813 48 H 6.700593 8.106206 9.917880 8.081834 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982107 4.526423 0.000000 45 H 4.562779 7.193511 6.081255 1.772697 0.000000 46 H 3.490740 6.394849 6.057787 4.762342 4.402296 47 H 4.891834 6.871892 5.983861 4.906832 4.821752 48 H 3.550200 5.130737 4.544286 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304981 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827490306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000035 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2844 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000027 0.000000174 0.000000051 2 9 0.000000280 0.000000799 0.000000474 3 9 -0.000000001 0.000000736 0.000000087 4 8 0.000000037 0.000000119 -0.000000163 5 7 0.000000369 -0.000000220 0.000000592 6 7 0.000000174 -0.000000106 0.000000411 7 7 0.000000813 -0.000000131 0.000000729 8 7 -0.000000118 -0.000000093 -0.000000347 9 7 -0.000000478 -0.000001664 -0.000000930 10 6 0.000000421 -0.000000451 0.000000467 11 6 0.000000373 -0.000000022 0.000000745 12 6 0.000000339 0.000000164 0.000000309 13 6 0.000000007 0.000000409 0.000000057 14 6 -0.000000059 0.000000290 -0.000000047 15 6 -0.000000226 0.000000668 -0.000000192 16 6 -0.000000110 0.000000217 0.000000078 17 6 -0.000000208 -0.000000116 -0.000000154 18 6 -0.000000132 -0.000000167 -0.000000328 19 6 -0.000000438 -0.000001389 -0.000000813 20 6 -0.000000175 -0.000000598 -0.000000434 21 6 -0.000000167 -0.000000813 -0.000000301 22 6 -0.000000175 -0.000001146 -0.000000568 23 6 -0.000000305 -0.000001168 -0.000000639 24 6 -0.000000339 -0.000000913 -0.000000489 25 6 -0.000000297 -0.000000625 -0.000000529 26 6 0.000000081 0.000000520 0.000000221 27 6 -0.000000003 0.000000527 0.000000162 28 6 0.000000012 0.000000778 0.000000192 29 6 0.000000186 0.000000997 0.000000363 30 6 0.000000190 0.000001021 0.000000512 31 6 0.000000157 0.000000789 0.000000380 32 1 0.000000461 -0.000000610 0.000000520 33 1 0.000000475 0.000000345 0.000000675 34 1 -0.000000079 -0.000000180 0.000000081 35 1 0.000000029 0.000000599 0.000000147 36 1 -0.000000156 -0.000000245 -0.000000203 37 1 -0.000000148 -0.000000780 -0.000000288 38 1 -0.000000243 -0.000001272 -0.000000555 39 1 -0.000000418 -0.000000947 -0.000000737 40 1 -0.000000284 -0.000000448 -0.000000516 41 1 -0.000000058 0.000000340 -0.000000006 42 1 0.000000157 0.000001183 0.000000424 43 1 0.000000285 0.000001212 0.000000583 44 1 0.000000335 0.000000313 0.000000547 45 1 0.000000268 -0.000000062 0.000000271 46 1 -0.000000320 0.000000461 -0.000000359 47 1 -0.000000316 0.000000694 -0.000000316 48 1 -0.000000220 0.000000810 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001664 RMS 0.000000511 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 0.000000057 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= 1.68D-11 DEPred=-2.29D-11 R=-7.33D-01 Trust test=-7.33D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00191 0.00311 0.00327 0.00407 0.00746 Eigenvalues --- 0.00952 0.00955 0.01091 0.01395 0.01639 Eigenvalues --- 0.01805 0.01914 0.02051 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02247 0.02261 0.02272 0.02294 0.02404 Eigenvalues --- 0.02456 0.02499 0.03177 0.04573 0.04729 Eigenvalues --- 0.04862 0.05022 0.05448 0.05545 0.05595 Eigenvalues --- 0.05731 0.05920 0.06515 0.06727 0.07162 Eigenvalues --- 0.07411 0.08531 0.08585 0.09780 0.12702 Eigenvalues --- 0.15018 0.15487 0.15733 0.15883 0.15954 Eigenvalues --- 0.15970 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16023 0.16049 0.16161 0.16877 0.18268 Eigenvalues --- 0.18944 0.19375 0.20664 0.21903 0.22150 Eigenvalues --- 0.22219 0.22905 0.23129 0.23433 0.23903 Eigenvalues --- 0.24355 0.24580 0.24841 0.24928 0.25025 Eigenvalues --- 0.25129 0.25231 0.25758 0.26110 0.26822 Eigenvalues --- 0.27543 0.28666 0.29516 0.29820 0.30728 Eigenvalues --- 0.32368 0.33370 0.34455 0.34504 0.34550 Eigenvalues --- 0.34689 0.34727 0.34821 0.35090 0.35341 Eigenvalues --- 0.35419 0.35463 0.35478 0.35494 0.35502 Eigenvalues --- 0.35662 0.35915 0.35976 0.36518 0.36838 Eigenvalues --- 0.39875 0.40619 0.41069 0.41949 0.42432 Eigenvalues --- 0.42962 0.44267 0.45507 0.45809 0.46731 Eigenvalues --- 0.46866 0.46977 0.47493 0.47719 0.47844 Eigenvalues --- 0.48109 0.48380 0.49185 0.51169 0.52175 Eigenvalues --- 0.52611 0.54000 0.54418 0.56614 0.59561 Eigenvalues --- 0.62657 0.68158 1.26446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.31574663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90904798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 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0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000035 0.000004 NO Predicted change in Energy=-2.570381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975540 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366902 -0.039972 4 8 0 1.081470 8.427451 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117568 10.929024 5.949320 7 7 0 2.699242 12.613260 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042221 11.800590 5.589000 11 6 0 1.476800 12.202157 4.271311 12 6 0 -0.110677 10.433589 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807161 17 6 0 -2.183720 7.277525 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679762 21 6 0 -0.114993 6.362610 10.059539 22 6 0 0.815608 5.789126 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268893 5.361924 9.013073 25 6 0 1.328602 5.934754 8.171808 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724346 0.662983 29 6 0 0.330572 10.509349 0.053107 30 6 0 -0.787961 10.870528 0.796543 31 6 0 -0.899102 10.438702 2.107756 32 1 0 3.996884 11.854825 6.095015 33 1 0 0.828091 12.596881 3.501697 34 1 0 0.904309 7.985732 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069972 8.956134 37 1 0 -1.028794 6.769994 10.479511 38 1 0 0.624077 5.737012 11.975679 39 1 0 3.197527 4.971249 8.610947 40 1 0 1.519693 5.988988 7.105926 41 1 0 1.957298 8.680198 2.419937 42 1 0 0.453406 10.828075 -0.975820 43 1 0 -1.575999 11.482667 0.371977 44 1 0 -0.940587 11.085168 4.835913 45 1 0 -0.253855 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635049 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596081 2.841713 0.000000 6 N 5.924567 5.184269 6.195327 3.083105 1.348469 7 N 7.625230 5.329504 5.637041 4.488321 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343262 12.684796 13.144404 9.009734 10.158724 10 C 7.206044 5.845279 6.167923 4.057588 2.080651 11 C 6.591859 4.021899 5.238920 3.800803 1.344810 12 C 4.083774 3.010824 5.824293 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158221 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773192 4.072117 5.333789 19 C 8.183772 11.568651 12.244533 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749108 6.043874 21 C 4.695788 8.720700 10.828842 6.073240 7.042213 22 C 6.069737 9.945710 11.625141 6.959518 7.950923 23 C 6.759702 10.211076 11.205362 6.762099 7.992364 24 C 6.292599 9.302074 9.900020 5.603858 7.127832 25 C 4.977784 7.982726 8.962358 4.465688 6.104509 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920452 6.814232 4.782424 3.122707 33 H 6.776765 3.415757 5.039113 4.288975 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285096 6.224171 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840443 37 H 4.419718 8.732421 11.359621 6.576987 7.296845 38 H 6.766780 10.808884 12.674555 7.981895 8.802121 39 H 7.118227 9.741423 9.737775 5.790562 7.452452 40 H 4.921527 7.361519 7.951022 3.613985 5.602400 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072498 45 H 3.492323 3.839079 6.765772 2.721349 2.042556 46 H 4.205334 4.649287 5.472426 2.619525 5.173622 47 H 3.462974 4.387732 6.570558 3.938629 5.954220 48 H 4.608687 3.469746 4.877629 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424523 0.000000 9 N 9.170167 11.255050 7.627727 0.000000 10 C 1.320773 1.357193 5.728220 9.941730 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295085 4.407247 2.966600 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976502 17 C 6.020386 8.031612 2.305366 7.756217 7.336373 18 C 5.232955 7.358978 1.377499 6.858758 6.538018 19 C 8.236733 10.379938 6.482613 1.162374 9.093417 20 C 5.620827 7.858182 2.461103 5.390009 6.842560 21 C 6.536847 8.789910 3.730631 4.829831 7.715267 22 C 7.260558 9.511180 4.874980 3.508204 8.330774 23 C 7.182153 9.390756 5.085882 2.591265 8.158185 24 C 6.356264 8.521669 4.248214 3.509325 7.333399 25 C 5.523102 7.716477 2.867576 4.831462 6.634412 26 C 4.024349 4.365370 4.423073 11.339432 4.652808 27 C 4.398198 4.471400 5.180074 11.507104 4.775510 28 C 5.483747 5.048001 6.529367 12.820882 5.623656 29 C 6.175339 5.506992 7.203678 13.910732 6.298131 30 C 5.915795 5.416900 6.684520 13.782178 6.205074 31 C 4.909005 4.866028 5.359353 12.562636 5.432110 32 H 2.100039 2.150098 6.347617 9.643242 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022882 1.912372 8.158649 4.380863 35 H 5.082662 6.126279 3.320697 10.941708 6.139025 36 H 6.889741 8.921496 3.349247 7.712526 8.190129 37 H 6.907948 9.116563 4.071851 5.633648 8.111544 38 H 8.093486 10.325593 5.833749 3.490123 9.132583 39 H 6.614049 8.664797 4.888198 3.492589 7.469684 40 H 5.108733 7.194899 2.520193 5.646024 6.196279 41 H 4.188013 4.537489 4.923206 10.699307 4.577867 42 H 7.123005 6.232877 8.277093 14.912506 7.123525 43 H 6.712355 6.088914 7.445594 14.694865 6.974694 44 H 3.258276 3.957387 4.081758 10.967689 4.116032 45 H 2.516940 4.185358 2.759495 9.211200 3.746530 46 H 5.632351 6.953055 2.986135 9.629654 6.658037 47 H 6.632450 7.913461 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960329 8.921263 8.914422 9.256571 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374825 6.405208 6.524104 6.142547 6.763524 22 C 9.253535 7.483981 7.589958 7.340136 7.878862 23 C 9.250477 7.671632 7.622060 7.537870 7.927691 24 C 8.360653 6.825197 6.589763 6.593711 6.867655 25 C 7.383507 5.626580 5.334344 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661768 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108361 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902127 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903012 2.737001 2.167596 1.093569 2.154114 36 H 8.125001 5.740462 5.871530 4.948571 5.669216 37 H 8.621377 6.561145 6.817619 6.309320 7.040841 38 H 10.093688 8.347097 8.552892 8.271611 8.857398 39 H 8.606937 7.280575 6.930184 7.069572 7.210349 40 H 6.829374 5.136002 4.615300 4.607073 4.786770 41 H 4.007824 3.822480 2.724038 3.860045 3.813593 42 H 5.519766 6.129056 5.434472 6.172759 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511237 2.170524 1.092955 48 H 5.862241 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501450 3.716056 1.402290 22 C 5.975420 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363233 28 C 6.123172 8.523828 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935448 7.048811 8.888697 7.142665 33 H 5.722141 7.618962 7.213457 11.283109 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897266 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378942 5.135204 5.003148 9.874849 6.123349 45 H 2.552588 3.919494 3.531086 8.120788 4.475392 46 H 2.763941 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480672 4.392888 9.428872 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072279 9.025011 7.915828 6.705349 27 C 8.696283 9.603538 9.356625 8.133939 7.049401 28 C 10.079068 10.986589 10.715477 9.471068 8.410976 29 C 10.840786 11.847958 11.703191 10.513518 9.372101 30 C 10.323628 11.430716 11.448783 10.353764 9.123389 31 C 8.969961 10.100847 10.180204 9.137465 7.875337 32 H 7.923977 8.372048 8.095469 7.325216 6.817627 33 H 9.097298 10.060777 10.115151 9.208462 8.151342 34 H 5.105031 5.998753 5.843248 4.725094 3.531856 35 H 6.800762 8.070043 8.397787 7.540982 6.166327 36 H 2.928441 4.248958 5.272061 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387657 6.404431 42 H 11.918163 12.914327 12.740724 11.530516 10.411035 43 H 11.054337 12.213630 12.314748 11.265666 10.002670 44 H 7.090164 8.247370 8.557005 7.778493 6.542489 45 H 5.419012 6.518347 6.813477 6.092261 4.902039 46 H 6.434163 7.420869 7.299969 6.144544 4.914868 47 H 6.773742 7.929623 8.085242 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608486 6.429646 7.194219 7.206759 33 H 3.141582 3.656973 4.065557 4.061784 3.593018 34 H 3.193582 3.609195 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209194 37 H 8.336223 9.142087 10.511772 11.159773 10.518186 38 H 10.051643 10.628420 12.013638 12.845586 12.382242 39 H 8.137885 8.171030 9.453974 10.588984 10.571211 40 H 5.884056 6.111589 7.450800 8.461083 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651797 4.733613 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187351 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471037 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960216 0.000000 35 H 2.828394 7.117701 4.771792 3.478053 0.000000 36 H 7.849494 8.739696 8.543087 5.218980 5.204583 37 H 9.141253 8.386700 9.278497 5.635013 6.814618 38 H 11.036388 9.131576 10.904485 7.023350 8.939197 39 H 9.432226 7.372415 9.479921 5.012380 8.078922 40 H 7.115632 6.447206 7.558639 2.743510 5.623991 41 H 3.368800 5.267292 4.217312 3.169806 4.519809 42 H 3.389592 7.975410 4.828791 6.929637 6.059533 43 H 2.135646 7.996792 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595572 3.788899 2.553412 3.023849 46 H 4.246711 7.401176 6.238234 2.643507 3.062083 47 H 4.425517 8.584372 6.822372 3.876357 2.513193 48 H 3.063950 7.871555 5.722854 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804678 10.087221 7.322777 5.421495 42 H 11.087156 12.242938 13.917234 11.564545 9.479892 43 H 9.721112 11.165614 13.133879 11.535412 9.225501 44 H 6.026065 7.104836 9.056887 8.291855 6.097293 45 H 4.824831 5.524802 7.339141 6.661947 4.586977 46 H 5.804354 6.869480 8.445808 6.372183 4.036748 47 H 5.371363 6.958470 8.858180 7.542250 5.155848 48 H 6.700585 8.106199 9.917873 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762346 4.402297 47 H 4.891828 6.871886 5.983858 4.906838 4.821749 48 H 3.550197 5.130729 4.544279 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830193163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000037 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2205. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3148 1517. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000144 0.000000210 -0.000000017 2 9 0.000000256 0.000000807 0.000000453 3 9 -0.000000009 0.000000756 0.000000090 4 8 -0.000000027 0.000000090 -0.000000206 5 7 0.000000345 0.000000142 0.000000353 6 7 0.000000467 -0.000000386 0.000000569 7 7 0.000000286 -0.000000105 0.000000548 8 7 -0.000000273 0.000000010 -0.000000168 9 7 -0.000000445 -0.000001661 -0.000000906 10 6 0.000000429 -0.000000586 0.000000592 11 6 0.000000480 0.000000090 0.000000712 12 6 0.000000371 -0.000000019 0.000000316 13 6 0.000000154 0.000000422 0.000000179 14 6 -0.000000031 0.000000372 0.000000026 15 6 -0.000000259 0.000000574 -0.000000201 16 6 0.000000008 0.000000148 -0.000000140 17 6 -0.000000014 -0.000000042 -0.000000284 18 6 -0.000000126 -0.000000462 -0.000000045 19 6 -0.000000301 -0.000001535 -0.000000690 20 6 -0.000000229 -0.000000527 -0.000000373 21 6 -0.000000196 -0.000000778 -0.000000557 22 6 -0.000000183 -0.000001069 -0.000000541 23 6 -0.000000417 -0.000001092 -0.000000617 24 6 -0.000000433 -0.000000901 -0.000000759 25 6 -0.000000273 -0.000000664 -0.000000443 26 6 0.000000148 0.000000523 0.000000191 27 6 0.000000065 0.000000512 0.000000100 28 6 -0.000000006 0.000000755 0.000000255 29 6 0.000000179 0.000001021 0.000000333 30 6 0.000000209 0.000001017 0.000000477 31 6 0.000000093 0.000000858 0.000000356 32 1 0.000000506 -0.000000603 0.000000546 33 1 0.000000561 0.000000290 0.000000819 34 1 -0.000000137 -0.000000076 0.000000034 35 1 0.000000041 0.000000626 0.000000147 36 1 -0.000000075 -0.000000251 -0.000000160 37 1 -0.000000120 -0.000000722 -0.000000291 38 1 -0.000000210 -0.000001253 -0.000000513 39 1 -0.000000409 -0.000000996 -0.000000701 40 1 -0.000000326 -0.000000488 -0.000000496 41 1 -0.000000070 0.000000366 -0.000000006 42 1 0.000000167 0.000001179 0.000000434 43 1 0.000000274 0.000001212 0.000000602 44 1 0.000000342 0.000000283 0.000000467 45 1 0.000000203 0.000000006 0.000000367 46 1 -0.000000320 0.000000470 -0.000000365 47 1 -0.000000332 0.000000676 -0.000000326 48 1 -0.000000221 0.000000803 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001661 RMS 0.000000512 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 0.000000048 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= 1.91D-11 DEPred=-2.57D-11 R=-7.43D-01 Trust test=-7.43D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00194 0.00294 0.00326 0.00405 0.00757 Eigenvalues --- 0.00953 0.00957 0.01096 0.01391 0.01640 Eigenvalues --- 0.01805 0.01915 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02174 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02248 0.02261 0.02272 0.02294 0.02408 Eigenvalues --- 0.02455 0.02500 0.03185 0.04573 0.04733 Eigenvalues --- 0.04904 0.05017 0.05446 0.05543 0.05598 Eigenvalues --- 0.05702 0.05937 0.06545 0.06732 0.07160 Eigenvalues --- 0.07417 0.08535 0.08595 0.09788 0.12694 Eigenvalues --- 0.14968 0.15490 0.15779 0.15891 0.15954 Eigenvalues --- 0.15970 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16023 0.16049 0.16160 0.16870 0.18314 Eigenvalues --- 0.18982 0.19376 0.20669 0.21924 0.22204 Eigenvalues --- 0.22243 0.22914 0.23138 0.23440 0.23898 Eigenvalues --- 0.24352 0.24569 0.24840 0.24932 0.25028 Eigenvalues --- 0.25129 0.25232 0.25757 0.26156 0.26790 Eigenvalues --- 0.27531 0.28666 0.29514 0.29798 0.30712 Eigenvalues --- 0.32359 0.33360 0.34456 0.34504 0.34551 Eigenvalues --- 0.34691 0.34737 0.34822 0.35091 0.35342 Eigenvalues --- 0.35419 0.35462 0.35478 0.35494 0.35503 Eigenvalues --- 0.35663 0.35910 0.35976 0.36521 0.36858 Eigenvalues --- 0.39876 0.40633 0.41102 0.41954 0.42434 Eigenvalues --- 0.42962 0.44299 0.45507 0.45861 0.46722 Eigenvalues --- 0.46860 0.46978 0.47513 0.47704 0.47912 Eigenvalues --- 0.48109 0.48388 0.49181 0.51254 0.52169 Eigenvalues --- 0.52559 0.53990 0.54438 0.56596 0.59570 Eigenvalues --- 0.62596 0.68200 1.26474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.48868242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94179138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 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0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.237703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975538 6.693352 2 9 0 -1.999296 10.813146 2.800568 3 9 0 2.382603 9.366919 -0.039967 4 8 0 1.081474 8.427445 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117576 10.929020 5.949303 7 7 0 2.699215 12.613284 4.557544 8 7 0 -0.488849 7.381083 6.490148 9 7 0 3.764177 4.213628 11.972959 10 6 0 3.042215 11.800600 5.588985 11 6 0 1.476773 12.202175 4.271324 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193675 4.182002 14 6 0 -1.352208 8.341256 4.377537 15 6 0 -1.363533 7.116939 3.455191 16 6 0 -1.474792 7.893210 5.807156 17 6 0 -2.183717 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979992 4.694072 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114976 6.362647 10.059543 22 6 0 0.815623 5.789163 10.909372 23 6 0 2.015261 5.284079 10.388635 24 6 0 2.268873 5.361880 9.013070 25 6 0 1.328584 5.934713 8.171803 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182926 9.292710 1.975278 28 6 0 1.296070 9.724356 0.662987 29 6 0 0.330579 10.509359 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996885 11.854835 6.094987 33 1 0 0.828050 12.596907 3.501726 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211717 8.974564 4.140772 36 1 0 -2.733749 7.069975 8.956134 37 1 0 -1.028762 6.770065 10.479516 38 1 0 0.624105 5.737079 11.975689 39 1 0 3.197492 4.971174 8.610941 40 1 0 1.519661 5.988917 7.105917 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575996 11.482669 0.371982 44 1 0 -0.940592 11.085155 4.835920 45 1 0 -0.253851 10.109007 6.146636 46 1 0 -0.481159 6.499086 3.637251 47 1 0 -2.256670 6.513191 3.635041 48 1 0 -1.363547 7.424948 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439564 3.884174 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195301 3.083099 1.348469 7 N 7.625222 5.329491 5.637042 4.488338 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371714 9 N 9.343262 12.684795 13.144411 9.009736 10.158732 10 C 7.206046 5.845269 6.167900 4.057593 2.080651 11 C 6.591846 4.021888 5.238934 3.800823 1.344810 12 C 4.083766 3.010825 5.824291 2.419701 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712794 3.807188 5.595719 2.955523 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521314 4.976121 5.916612 18 C 2.540814 6.345489 8.773195 4.072118 5.333788 19 C 8.183771 11.568649 12.244539 7.975557 9.159455 20 C 3.979953 7.629226 9.471606 4.749109 6.043875 21 C 4.695788 8.720684 10.828834 6.073228 7.042187 22 C 6.069738 9.945697 11.625136 6.959509 7.950902 23 C 6.759701 10.211073 11.205368 6.762101 7.992370 24 C 6.292597 9.302083 9.900037 5.603872 7.127864 25 C 4.977782 7.982736 8.962375 4.465705 6.104543 26 C 5.259926 2.372855 3.623704 2.356658 3.012483 27 C 6.418206 3.622067 2.346475 2.647008 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146140 30 C 6.920194 2.342378 3.607361 4.795110 4.708989 31 C 5.599933 1.353007 4.065834 3.683852 3.679082 32 H 7.991429 6.920441 6.814198 4.782425 3.122707 33 H 6.776745 3.415745 5.039152 4.289001 2.135163 34 H 4.102361 4.776291 5.736520 0.976913 3.230745 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241667 10.601077 6.039941 6.840436 37 H 4.419719 8.732393 11.359603 6.576965 7.296795 38 H 6.766781 10.808864 12.674543 7.981880 8.802085 39 H 7.118225 9.741441 9.737804 5.790587 7.452505 40 H 4.921524 7.361541 7.951052 3.614020 5.602462 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988897 6.115123 43 H 7.361158 2.554501 4.507395 5.764526 5.439581 44 H 4.149041 2.310303 6.145749 3.358953 2.072496 45 H 3.492318 3.839084 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472434 2.619523 5.173625 47 H 3.462982 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424534 0.000000 9 N 9.170181 11.255076 7.627727 0.000000 10 C 1.320773 1.357194 5.728232 9.941756 0.000000 11 C 2.201628 1.321097 5.659486 11.329797 2.085211 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295079 4.407251 2.966600 10.004535 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923216 3.169512 10.357364 6.774982 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031607 2.305366 7.756215 7.336377 18 C 5.232963 7.358983 1.377499 6.858758 6.538028 19 C 8.236746 10.379962 6.482613 1.162374 9.093441 20 C 5.620836 7.858192 2.461103 5.390008 6.842574 21 C 6.536828 8.789888 3.730627 4.829831 7.715250 22 C 7.260544 9.511166 4.874977 3.508204 8.330763 23 C 7.182165 9.390776 5.085882 2.591265 8.158206 24 C 6.356304 8.521723 4.248217 3.509325 7.333453 25 C 5.523144 7.716529 2.867580 4.831462 6.634465 26 C 4.024335 4.365369 4.423074 11.339433 4.652797 27 C 4.398176 4.471403 5.180077 11.507108 4.775494 28 C 5.483723 5.047999 6.529369 12.820887 5.623634 29 C 6.175317 5.506982 7.203679 13.910736 6.298108 30 C 5.915778 5.416886 6.684520 13.782179 6.205055 31 C 4.908992 4.866018 5.359353 12.562637 5.432096 32 H 2.100039 2.150098 6.347631 9.643275 1.081838 33 H 3.230380 2.148552 6.153837 12.274445 3.145358 34 H 3.243618 5.022899 1.912374 8.158650 4.380871 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889747 8.921489 3.349247 7.712522 8.190133 37 H 6.907907 9.116511 4.071844 5.633649 8.111500 38 H 8.093456 10.325558 5.833745 3.490123 9.132554 39 H 6.614110 8.664880 4.888203 3.492588 7.469765 40 H 5.108804 7.194984 2.520200 5.646025 6.196363 41 H 4.187990 4.537499 4.923210 10.699312 4.577854 42 H 7.122982 6.232865 8.277094 14.912510 7.123501 43 H 6.712340 6.088897 7.445593 14.694866 6.974674 44 H 3.258280 3.957381 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953067 2.986134 9.629653 6.658039 47 H 6.632449 7.913466 3.468438 10.538475 7.736458 48 H 6.078358 6.931869 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205939 4.782498 4.812229 3.912268 4.669654 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368318 8.960325 8.921263 8.914421 9.256570 20 C 7.381183 5.359474 5.277397 4.930074 5.474199 21 C 8.374798 6.405180 6.524089 6.142543 6.763529 22 C 9.253515 7.483957 7.589946 7.340132 7.878866 23 C 9.250488 7.671627 7.622059 7.537870 7.927691 24 C 8.360695 6.825213 6.589774 6.593715 6.867650 25 C 7.383549 5.626598 5.334357 5.232070 5.558020 26 C 3.298782 2.514297 1.523581 2.534667 2.995186 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356185 4.392498 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211916 6.626286 7.625633 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384362 2.658529 1.921933 2.474184 3.066786 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124987 5.740451 5.871527 4.948571 5.669221 37 H 8.621321 6.561098 6.817594 6.309311 7.040848 38 H 10.093650 8.347062 8.552873 8.271606 8.857404 39 H 8.607005 7.280605 6.930205 7.069578 7.210341 40 H 6.829447 5.136042 4.615329 4.607081 4.786758 41 H 4.007844 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004194 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063066 4.218964 2.781842 2.168027 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762361 2.451475 2.423657 25 C 4.157666 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517685 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742906 29 C 6.573631 8.983750 8.546845 12.902636 9.541018 30 C 5.868764 8.213548 7.959215 12.722955 9.089300 31 C 4.527305 6.851781 6.606902 11.482587 7.761150 32 H 6.761403 7.935459 7.048826 8.888728 7.142685 33 H 5.722138 7.618944 7.213451 11.283121 8.076523 34 H 2.428647 4.176597 3.161359 7.096287 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826110 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267912 9.752881 6.897269 42 H 7.638074 10.050684 9.623495 13.920342 10.611524 43 H 6.514260 8.774736 8.661642 13.617505 9.866466 44 H 3.378932 5.135186 5.003135 9.874842 6.123337 45 H 2.552588 3.919483 3.531077 8.120781 4.475382 46 H 2.763942 4.792925 4.183514 8.565964 5.078977 47 H 2.689585 4.480680 4.392892 9.428872 5.578474 48 H 3.434301 5.703898 5.399617 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072268 9.025012 7.915841 6.705363 27 C 8.696273 9.603530 9.356628 8.133954 7.049417 28 C 10.079058 10.986582 10.715481 9.471083 8.410991 29 C 10.840775 11.847949 11.703194 10.513532 9.372115 30 C 10.323615 11.430704 11.448783 10.353777 9.123402 31 C 8.969947 10.100835 10.180203 9.137476 7.875349 32 H 7.923966 8.372043 8.095498 7.325278 6.817686 33 H 9.097267 10.060753 10.115159 9.208501 8.151380 34 H 5.105020 5.998744 5.843249 4.725107 3.531871 35 H 6.800757 8.070038 8.397787 7.540985 6.166332 36 H 2.928446 4.248960 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040577 8.662399 7.387674 6.404449 42 H 11.918152 12.914318 12.740727 11.530530 10.411050 43 H 11.054323 12.213618 12.314747 11.265677 10.002681 44 H 7.090131 8.247342 8.556997 7.778503 6.542502 45 H 5.418980 6.518319 6.813469 6.092273 4.902054 46 H 6.434170 7.420874 7.299969 6.144537 4.914860 47 H 6.773754 7.929634 8.085243 7.122447 5.811273 48 H 7.826410 8.928560 8.928057 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608463 6.429617 7.194190 7.206736 33 H 3.141603 3.657008 4.065591 4.061808 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336199 9.142066 10.511752 11.159750 10.518161 38 H 10.051626 10.628406 12.013623 12.845569 12.382224 39 H 8.137908 8.171056 9.454000 10.589009 10.571233 40 H 5.884084 6.111620 7.450829 8.461109 8.304421 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321332 3.651803 4.733620 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662980 3.187355 3.924480 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471019 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012220 4.960235 0.000000 35 H 2.828393 7.117701 4.771786 3.478053 0.000000 36 H 7.849490 8.739707 8.543065 5.218979 5.204583 37 H 9.141227 8.386663 9.278437 5.634994 6.814608 38 H 11.036370 9.131552 10.904443 7.023336 8.939191 39 H 9.432247 7.372506 9.479986 5.012401 8.078929 40 H 7.115657 6.447295 7.558707 2.743545 5.623999 41 H 3.368800 5.267271 4.217350 3.169807 4.519809 42 H 3.389592 7.975377 4.828814 6.929638 6.059532 43 H 2.135645 7.996769 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640361 2.559997 45 H 4.103362 4.595578 3.788892 2.553409 3.023854 46 H 4.246714 7.401175 6.238254 2.643505 3.062083 47 H 4.425519 8.584372 6.822381 3.876356 2.513193 48 H 3.063954 7.871547 5.722870 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305997 0.000000 38 H 4.708451 2.457146 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762718 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804659 10.087209 7.322805 5.421528 42 H 11.087155 12.242916 13.917218 11.564570 9.479918 43 H 9.721107 11.165588 13.133860 11.535433 9.225524 44 H 6.026047 7.104784 9.056848 8.291880 6.097325 45 H 4.824820 5.524751 7.339102 6.661974 4.587015 46 H 5.804359 6.869490 8.445816 6.372172 4.036731 47 H 5.371372 6.958490 8.858196 7.542233 5.155824 48 H 6.700591 8.106204 9.917878 8.081837 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490737 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821751 48 H 3.550199 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828622776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000026 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2620. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3294 3011. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000025 0.000000183 0.000000042 2 9 0.000000245 0.000000817 0.000000492 3 9 -0.000000016 0.000000740 0.000000108 4 8 0.000000012 0.000000080 -0.000000070 5 7 0.000000251 -0.000000222 0.000000563 6 7 0.000000288 -0.000000205 0.000000396 7 7 0.000000763 -0.000000208 0.000000827 8 7 -0.000000068 -0.000000110 -0.000000320 9 7 -0.000000462 -0.000001673 -0.000000910 10 6 0.000000457 -0.000000306 0.000000429 11 6 0.000000495 0.000000052 0.000000693 12 6 0.000000264 0.000000161 0.000000342 13 6 0.000000009 0.000000321 0.000000100 14 6 -0.000000061 0.000000381 -0.000000021 15 6 -0.000000235 0.000000646 -0.000000206 16 6 -0.000000108 0.000000216 -0.000000012 17 6 -0.000000216 -0.000000139 -0.000000150 18 6 -0.000000186 -0.000000173 -0.000000270 19 6 -0.000000405 -0.000001414 -0.000000794 20 6 -0.000000184 -0.000000599 -0.000000396 21 6 -0.000000198 -0.000000802 -0.000000322 22 6 -0.000000240 -0.000001113 -0.000000537 23 6 -0.000000284 -0.000001180 -0.000000622 24 6 -0.000000318 -0.000000924 -0.000000558 25 6 -0.000000300 -0.000000617 -0.000000550 26 6 0.000000072 0.000000538 0.000000227 27 6 0.000000013 0.000000532 0.000000132 28 6 0.000000026 0.000000786 0.000000176 29 6 0.000000161 0.000000993 0.000000387 30 6 0.000000220 0.000001017 0.000000469 31 6 0.000000189 0.000000784 0.000000375 32 1 0.000000424 -0.000000627 0.000000509 33 1 0.000000459 0.000000329 0.000000677 34 1 -0.000000063 -0.000000106 -0.000000051 35 1 0.000000029 0.000000595 0.000000145 36 1 -0.000000127 -0.000000231 -0.000000223 37 1 -0.000000123 -0.000000771 -0.000000295 38 1 -0.000000238 -0.000001262 -0.000000535 39 1 -0.000000406 -0.000000964 -0.000000743 40 1 -0.000000294 -0.000000454 -0.000000514 41 1 -0.000000045 0.000000334 -0.000000002 42 1 0.000000158 0.000001182 0.000000431 43 1 0.000000284 0.000001211 0.000000593 44 1 0.000000332 0.000000309 0.000000528 45 1 0.000000250 -0.000000066 0.000000296 46 1 -0.000000316 0.000000451 -0.000000355 47 1 -0.000000313 0.000000701 -0.000000311 48 1 -0.000000222 0.000000806 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000038 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -4.41D-11 DEPred=-1.24D-11 R= 3.56D+00 Trust test= 3.56D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00192 0.00308 0.00326 0.00406 0.00747 Eigenvalues --- 0.00952 0.00955 0.01096 0.01394 0.01640 Eigenvalues --- 0.01805 0.01914 0.02050 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02247 0.02261 0.02272 0.02294 0.02404 Eigenvalues --- 0.02455 0.02499 0.03180 0.04573 0.04733 Eigenvalues --- 0.04864 0.05021 0.05451 0.05545 0.05596 Eigenvalues --- 0.05732 0.05921 0.06523 0.06731 0.07170 Eigenvalues --- 0.07413 0.08533 0.08593 0.09784 0.12704 Eigenvalues --- 0.15007 0.15492 0.15751 0.15885 0.15953 Eigenvalues --- 0.15970 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16024 0.16049 0.16160 0.16879 0.18266 Eigenvalues --- 0.18955 0.19384 0.20686 0.21904 0.22162 Eigenvalues --- 0.22214 0.22910 0.23127 0.23437 0.23900 Eigenvalues --- 0.24359 0.24585 0.24844 0.24928 0.25028 Eigenvalues --- 0.25132 0.25239 0.25758 0.26126 0.26818 Eigenvalues --- 0.27550 0.28677 0.29519 0.29822 0.30723 Eigenvalues --- 0.32377 0.33363 0.34455 0.34504 0.34550 Eigenvalues --- 0.34690 0.34722 0.34820 0.35101 0.35342 Eigenvalues --- 0.35419 0.35463 0.35478 0.35495 0.35503 Eigenvalues --- 0.35663 0.35921 0.35977 0.36520 0.36841 Eigenvalues --- 0.39875 0.40626 0.41062 0.41943 0.42435 Eigenvalues --- 0.42963 0.44283 0.45506 0.45835 0.46730 Eigenvalues --- 0.46860 0.46979 0.47498 0.47713 0.47868 Eigenvalues --- 0.48110 0.48408 0.49185 0.51182 0.52166 Eigenvalues --- 0.52575 0.53993 0.54419 0.56609 0.59567 Eigenvalues --- 0.62646 0.68167 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.68589819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92139892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 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 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.101494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366904 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112732 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949319 7 7 0 2.699241 12.613260 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213636 11.972955 10 6 0 3.042221 11.800590 5.588999 11 6 0 1.476798 12.202157 4.271312 12 6 0 -0.110676 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183720 7.277525 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679762 21 6 0 -0.114992 6.362612 10.059539 22 6 0 0.815609 5.789128 10.909366 23 6 0 2.015265 5.284084 10.388634 24 6 0 2.268893 5.361922 9.013073 25 6 0 1.328601 5.934753 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438702 2.107757 32 1 0 3.996885 11.854824 6.095012 33 1 0 0.828089 12.596883 3.501700 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069971 8.956134 37 1 0 -1.028793 6.769997 10.479511 38 1 0 0.624078 5.737015 11.975680 39 1 0 3.197525 4.971247 8.610947 40 1 0 1.519691 5.988986 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828076 -0.975820 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085167 4.835914 45 1 0 -0.253855 10.109017 6.146633 46 1 0 -0.481168 6.499092 3.637253 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596080 2.841713 0.000000 6 N 5.924568 5.184269 6.195325 3.083105 1.348469 7 N 7.625230 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343263 12.684795 13.144404 9.009734 10.158724 10 C 7.206045 5.845279 6.167920 4.057588 2.080651 11 C 6.591859 4.021898 5.238921 3.800804 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975555 9.159447 20 C 3.979954 7.629230 9.471603 4.749108 6.043873 21 C 4.695788 8.720699 10.828842 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959518 7.950921 23 C 6.759702 10.211075 11.205362 6.762099 7.992364 24 C 6.292599 9.302074 9.900021 5.603858 7.127832 25 C 4.977784 7.982726 8.962359 4.465689 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920198 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920451 6.814228 4.782424 3.122707 33 H 6.776765 3.415757 5.039115 4.288977 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840443 37 H 4.419718 8.732420 11.359620 6.576986 7.296842 38 H 6.766780 10.808883 12.674555 7.981894 8.802119 39 H 7.118227 9.741423 9.737776 5.790563 7.452454 40 H 4.921527 7.361520 7.951023 3.613986 5.602402 41 H 6.555858 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424524 0.000000 9 N 9.170167 11.255051 7.627727 0.000000 10 C 1.320773 1.357193 5.728220 9.941731 0.000000 11 C 2.201628 1.321097 5.659479 11.329780 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031612 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538018 19 C 8.236733 10.379939 6.482613 1.162374 9.093418 20 C 5.620828 7.858182 2.461103 5.390009 6.842560 21 C 6.536846 8.789909 3.730630 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182153 9.390756 5.085882 2.591265 8.158185 24 C 6.356265 8.521671 4.248214 3.509325 7.333400 25 C 5.523103 7.716478 2.867576 4.831462 6.634413 26 C 4.024348 4.365370 4.423073 11.339431 4.652807 27 C 4.398196 4.471399 5.180075 11.507104 4.775508 28 C 5.483745 5.048000 6.529367 12.820882 5.623653 29 C 6.175337 5.506990 7.203678 13.910732 6.298128 30 C 5.915794 5.416898 6.684520 13.782177 6.205073 31 C 4.909004 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347617 9.643243 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889742 8.921496 3.349247 7.712526 8.190130 37 H 6.907946 9.116561 4.071851 5.633648 8.111543 38 H 8.093484 10.325591 5.833749 3.490123 9.132582 39 H 6.614051 8.664800 4.888199 3.492589 7.469686 40 H 5.108735 7.194902 2.520193 5.646024 6.196282 41 H 4.188011 4.537488 4.923206 10.699307 4.577865 42 H 7.123003 6.232875 8.277093 14.912506 7.123523 43 H 6.712355 6.088913 7.445593 14.694865 6.974693 44 H 3.258277 3.957386 4.081758 10.967688 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632350 6.953056 2.986135 9.629655 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078366 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960328 8.921263 8.914421 9.256571 20 C 7.381179 5.359480 5.277399 4.930074 5.474198 21 C 8.374824 6.405206 6.524103 6.142547 6.763524 22 C 9.253534 7.483979 7.589957 7.340135 7.878862 23 C 9.250477 7.671631 7.622059 7.537870 7.927691 24 C 8.360654 6.825197 6.589763 6.593712 6.867655 25 C 7.383508 5.626580 5.334344 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125001 5.740461 5.871530 4.948571 5.669216 37 H 8.621374 6.561143 6.817618 6.309320 7.040841 38 H 10.093686 8.347095 8.552891 8.271611 8.857398 39 H 8.606939 7.280576 6.930184 7.069572 7.210349 40 H 6.829376 5.136003 4.615301 4.607073 4.786769 41 H 4.007825 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363233 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935450 7.048812 8.888697 7.142666 33 H 5.722140 7.618961 7.213456 11.283109 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897266 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135203 5.003147 9.874848 6.123348 45 H 2.552588 3.919493 3.531085 8.120787 4.475391 46 H 2.763941 4.792920 4.183512 8.565965 5.078976 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915828 6.705349 27 C 8.696282 9.603537 9.356625 8.133939 7.049402 28 C 10.079067 10.986589 10.715477 9.471068 8.410976 29 C 10.840786 11.847958 11.703191 10.513518 9.372102 30 C 10.323628 11.430715 11.448783 10.353765 9.123389 31 C 8.969960 10.100846 10.180204 9.137465 7.875337 32 H 7.923977 8.372048 8.095470 7.325218 6.817629 33 H 9.097296 10.060775 10.115151 9.208463 8.151343 34 H 5.105030 5.998752 5.843247 4.725094 3.531856 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387658 6.404432 42 H 11.918162 12.914326 12.740724 11.530516 10.411036 43 H 11.054337 12.213629 12.314748 11.265666 10.002670 44 H 7.090162 8.247368 8.557004 7.778492 6.542489 45 H 5.419010 6.518345 6.813476 6.092261 4.902039 46 H 6.434164 7.420869 7.299970 6.144544 4.914868 47 H 6.773742 7.929624 8.085243 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429643 7.194217 7.206757 33 H 3.141584 3.656975 4.065559 4.061785 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336222 9.142086 10.511771 11.159772 10.518185 38 H 10.051642 10.628420 12.013637 12.845585 12.382241 39 H 8.137886 8.171031 9.453974 10.588985 10.571211 40 H 5.884057 6.111591 7.450801 8.461084 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662977 3.187352 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739698 8.543086 5.218980 5.204583 37 H 9.141251 8.386700 9.278494 5.635012 6.814618 38 H 11.036387 9.131575 10.904483 7.023349 8.939197 39 H 9.432226 7.372418 9.479924 5.012380 8.078922 40 H 7.115633 6.447209 7.558642 2.743511 5.623991 41 H 3.368800 5.267289 4.217314 3.169806 4.519809 42 H 3.389592 7.975407 4.828793 6.929638 6.059533 43 H 2.135646 7.996791 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322778 5.421496 42 H 11.087156 12.242937 13.917233 11.564546 9.479893 43 H 9.721112 11.165613 13.133878 11.535412 9.225502 44 H 6.026064 7.104833 9.056885 8.291855 6.097293 45 H 4.824830 5.524799 7.339138 6.661948 4.586978 46 H 5.804354 6.869481 8.445809 6.372183 4.036748 47 H 5.371363 6.958471 8.858180 7.542250 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830228183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000024 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2362 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000079 0.000000211 -0.000000017 2 9 0.000000251 0.000000807 0.000000467 3 9 -0.000000016 0.000000755 0.000000102 4 8 -0.000000024 0.000000083 -0.000000155 5 7 0.000000331 0.000000111 0.000000346 6 7 0.000000462 -0.000000438 0.000000573 7 7 0.000000312 -0.000000177 0.000000647 8 7 -0.000000165 -0.000000023 -0.000000194 9 7 -0.000000380 -0.000001706 -0.000000843 10 6 0.000000464 -0.000000454 0.000000512 11 6 0.000000507 0.000000145 0.000000672 12 6 0.000000305 0.000000029 0.000000329 13 6 0.000000120 0.000000354 0.000000172 14 6 -0.000000025 0.000000391 0.000000025 15 6 -0.000000261 0.000000581 -0.000000208 16 6 -0.000000092 0.000000182 -0.000000152 17 6 -0.000000062 -0.000000059 -0.000000272 18 6 -0.000000175 -0.000000418 -0.000000042 19 6 -0.000000609 -0.000001335 -0.000000972 20 6 -0.000000210 -0.000000539 -0.000000387 21 6 -0.000000184 -0.000000791 -0.000000453 22 6 -0.000000040 -0.000001137 -0.000000585 23 6 -0.000000291 -0.000001169 -0.000000544 24 6 -0.000000428 -0.000000933 -0.000000539 25 6 -0.000000227 -0.000000687 -0.000000455 26 6 0.000000126 0.000000537 0.000000201 27 6 0.000000067 0.000000517 0.000000094 28 6 0.000000011 0.000000762 0.000000231 29 6 0.000000167 0.000001014 0.000000356 30 6 0.000000223 0.000001016 0.000000459 31 6 0.000000113 0.000000843 0.000000363 32 1 0.000000491 -0.000000624 0.000000548 33 1 0.000000543 0.000000285 0.000000815 34 1 -0.000000126 -0.000000060 -0.000000018 35 1 0.000000038 0.000000619 0.000000146 36 1 -0.000000081 -0.000000241 -0.000000171 37 1 -0.000000124 -0.000000709 -0.000000293 38 1 -0.000000224 -0.000001224 -0.000000546 39 1 -0.000000450 -0.000000991 -0.000000726 40 1 -0.000000333 -0.000000494 -0.000000515 41 1 -0.000000066 0.000000359 -0.000000005 42 1 0.000000165 0.000001181 0.000000434 43 1 0.000000276 0.000001211 0.000000604 44 1 0.000000345 0.000000281 0.000000477 45 1 0.000000215 -0.000000015 0.000000364 46 1 -0.000000316 0.000000462 -0.000000361 47 1 -0.000000324 0.000000685 -0.000000321 48 1 -0.000000221 0.000000804 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001706 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000053 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= 1.32D-11 DEPred=-1.10D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00290 0.00327 0.00405 0.00763 Eigenvalues --- 0.00952 0.00961 0.01093 0.01392 0.01640 Eigenvalues --- 0.01805 0.01916 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02193 Eigenvalues --- 0.02201 0.02210 0.02218 0.02236 0.02240 Eigenvalues --- 0.02248 0.02261 0.02272 0.02294 0.02409 Eigenvalues --- 0.02454 0.02500 0.03187 0.04574 0.04733 Eigenvalues --- 0.04923 0.05018 0.05445 0.05542 0.05599 Eigenvalues --- 0.05702 0.05953 0.06567 0.06735 0.07169 Eigenvalues --- 0.07418 0.08533 0.08592 0.09792 0.12691 Eigenvalues --- 0.14951 0.15489 0.15783 0.15887 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16024 0.16049 0.16155 0.16874 0.18344 Eigenvalues --- 0.18975 0.19377 0.20647 0.21934 0.22200 Eigenvalues --- 0.22288 0.22919 0.23132 0.23448 0.23895 Eigenvalues --- 0.24353 0.24580 0.24841 0.24929 0.25029 Eigenvalues --- 0.25131 0.25242 0.25756 0.26164 0.26785 Eigenvalues --- 0.27528 0.28677 0.29518 0.29789 0.30711 Eigenvalues --- 0.32372 0.33356 0.34456 0.34505 0.34550 Eigenvalues --- 0.34692 0.34737 0.34820 0.35100 0.35343 Eigenvalues --- 0.35419 0.35461 0.35478 0.35495 0.35504 Eigenvalues --- 0.35663 0.35917 0.35977 0.36520 0.36861 Eigenvalues --- 0.39903 0.40633 0.40979 0.41919 0.42440 Eigenvalues --- 0.42959 0.44303 0.45503 0.45939 0.46736 Eigenvalues --- 0.46871 0.46978 0.47503 0.47706 0.47910 Eigenvalues --- 0.48110 0.48406 0.49184 0.51256 0.52155 Eigenvalues --- 0.52562 0.53990 0.54430 0.56598 0.59556 Eigenvalues --- 0.62560 0.68196 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.48766900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93776436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.295056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.975538 6.693351 2 9 0 -1.999295 10.813144 2.800568 3 9 0 2.382608 9.366925 -0.039965 4 8 0 1.081475 8.427444 4.474812 5 7 0 1.112722 11.201111 5.092207 6 7 0 2.117578 10.929019 5.949296 7 7 0 2.699203 12.613297 4.557547 8 7 0 -0.488848 7.381079 6.490146 9 7 0 3.764173 4.213623 11.972959 10 6 0 3.042212 11.800606 5.588979 11 6 0 1.476762 12.202184 4.271329 12 6 0 -0.110678 10.433578 5.114465 13 6 0 -0.055617 9.193673 4.182002 14 6 0 -1.352206 8.341253 4.377536 15 6 0 -1.363529 7.116936 3.455189 16 6 0 -1.474791 7.893206 5.807155 17 6 0 -2.183716 7.277528 8.049445 18 6 0 -0.864187 7.032598 7.768889 19 6 0 2.979989 4.694069 11.262085 20 6 0 0.123380 6.438854 8.679762 21 6 0 -0.114968 6.362664 10.059545 22 6 0 0.815630 5.789178 10.909374 23 6 0 2.015259 5.284076 10.388636 24 6 0 2.268864 5.361860 9.013068 25 6 0 1.328576 5.934694 8.171801 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182929 9.292712 1.975279 28 6 0 1.296073 9.724360 0.662989 29 6 0 0.330582 10.509362 0.053114 30 6 0 -0.787955 10.870532 0.796548 31 6 0 -0.899097 10.438700 2.107759 32 1 0 3.996884 11.854842 6.094978 33 1 0 0.828033 12.596919 3.501738 34 1 0 0.904314 7.985724 5.327958 35 1 0 -2.211716 8.974560 4.140769 36 1 0 -2.733747 7.069978 8.956134 37 1 0 -1.028747 6.770097 10.479519 38 1 0 0.624119 5.737109 11.975693 39 1 0 3.197476 4.971140 8.610937 40 1 0 1.519647 5.988885 7.105913 41 1 0 1.957310 8.680208 2.419940 42 1 0 0.453417 10.828093 -0.975812 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940594 11.085150 4.835922 45 1 0 -0.253850 10.109003 6.146637 46 1 0 -0.481155 6.499084 3.637251 47 1 0 -2.256667 6.513188 3.635038 48 1 0 -1.363542 7.424945 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912911 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439560 3.884171 5.596073 2.841722 0.000000 6 N 5.924572 5.184260 6.195290 3.083097 1.348469 7 N 7.625218 5.329485 5.637045 4.488346 2.190217 8 N 2.553774 5.260562 7.404808 2.760863 4.371716 9 N 9.343261 12.684794 13.144413 9.009737 10.158736 10 C 7.206045 5.845264 6.167892 4.057595 2.080651 11 C 6.591840 4.021883 5.238941 3.800831 1.344810 12 C 4.083761 3.010825 5.824291 2.419702 1.444407 13 C 4.031160 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712796 3.807189 5.595721 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331295 9.521315 4.976121 5.916609 18 C 2.540814 6.345488 8.773195 4.072118 5.333788 19 C 8.183770 11.568649 12.244541 7.975558 9.159459 20 C 3.979953 7.629225 9.471607 4.749109 6.043876 21 C 4.695789 8.720677 10.828830 6.073223 7.042176 22 C 6.069738 9.945691 11.625133 6.959505 7.950894 23 C 6.759701 10.211073 11.205369 6.762102 7.992373 24 C 6.292596 9.302088 9.900044 5.603879 7.127879 25 C 4.977781 7.982741 8.962382 4.465713 6.104559 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672514 29 C 7.833787 3.615124 2.350454 4.944658 5.146137 30 C 6.920193 2.342378 3.607361 4.795110 4.708986 31 C 5.599931 1.353007 4.065834 3.683851 3.679079 32 H 7.991430 6.920436 6.814186 4.782426 3.122707 33 H 6.776736 3.415740 5.039168 4.289012 2.135163 34 H 4.102361 4.776291 5.736519 0.976913 3.230747 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241664 10.601077 6.039941 6.840433 37 H 4.419720 8.732381 11.359595 6.576955 7.296774 38 H 6.766782 10.808856 12.674537 7.981873 8.802070 39 H 7.118224 9.741450 9.737815 5.790598 7.452530 40 H 4.921522 7.361551 7.951064 3.614036 5.602491 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867516 4.503007 2.594725 5.988896 6.115120 43 H 7.361156 2.554501 4.507395 5.764526 5.439577 44 H 4.149033 2.310303 6.145750 3.358953 2.072496 45 H 3.492314 3.839085 6.765769 2.721348 2.042558 46 H 4.205341 4.649291 5.472437 2.619523 5.173626 47 H 3.462985 4.387733 6.570565 3.938628 5.954221 48 H 4.608694 3.469751 4.877634 3.355594 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435521 6.424540 0.000000 9 N 9.170188 11.255089 7.627726 0.000000 10 C 1.320773 1.357193 5.728238 9.941768 0.000000 11 C 2.201628 1.321097 5.659490 11.329804 2.085210 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295076 4.407254 2.966600 10.004535 4.286284 14 C 4.605037 5.890389 2.475974 10.045155 5.722380 15 C 5.733293 6.923220 3.169512 10.357363 6.774983 16 C 4.705473 6.423628 1.304161 8.888376 5.976511 17 C 6.020394 8.031605 2.305366 7.756214 7.336379 18 C 5.232967 7.358985 1.377499 6.858757 6.538032 19 C 8.236753 10.379974 6.482612 1.162374 9.093453 20 C 5.620841 7.858197 2.461103 5.390007 6.842580 21 C 6.536820 8.789878 3.730626 4.829831 7.715242 22 C 7.260538 9.511159 4.874976 3.508203 8.330758 23 C 7.182172 9.390786 5.085882 2.591264 8.158217 24 C 6.356323 8.521748 4.248218 3.509324 7.333478 25 C 5.523164 7.716553 2.867582 4.831462 6.634489 26 C 4.024329 4.365370 4.423074 11.339434 4.652793 27 C 4.398167 4.471406 5.180077 11.507110 4.775489 28 C 5.483713 5.048000 6.529370 12.820888 5.623627 29 C 6.175308 5.506980 7.203680 13.910737 6.298100 30 C 5.915771 5.416882 6.684520 13.782180 6.205047 31 C 4.908986 4.866014 5.359353 12.562637 5.432090 32 H 2.100039 2.150098 6.347637 9.643290 1.081838 33 H 3.230380 2.148552 6.153840 12.274451 3.145358 34 H 3.243618 5.022906 1.912375 8.158651 4.380875 35 H 5.082663 6.126274 3.320697 10.941708 6.139024 36 H 6.889748 8.921486 3.349247 7.712520 8.190133 37 H 6.907888 9.116488 4.071841 5.633649 8.111480 38 H 8.093443 10.325543 5.833743 3.490123 9.132540 39 H 6.614140 8.664919 4.888205 3.492588 7.469803 40 H 5.108836 7.195023 2.520203 5.646024 6.196402 41 H 4.187981 4.537505 4.923210 10.699314 4.577850 42 H 7.122972 6.232862 8.277095 14.912511 7.123492 43 H 6.712334 6.088890 7.445593 14.694866 6.974666 44 H 3.258281 3.957379 4.081748 10.967680 4.116032 45 H 2.516950 4.185357 2.759491 9.211191 3.746535 46 H 5.632343 6.953073 2.986132 9.629651 6.658041 47 H 6.632448 7.913469 3.468438 10.538474 7.736459 48 H 6.078354 6.931871 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377469 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881589 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965486 2.519205 1.503191 2.479258 17 C 7.205935 4.782494 4.812228 3.912268 4.669656 18 C 6.666152 4.379544 4.264950 3.667700 4.343324 19 C 10.368325 8.960325 8.921263 8.914421 9.256569 20 C 7.381185 5.359472 5.277397 4.930074 5.474199 21 C 8.374787 6.405168 6.524083 6.142541 6.763531 22 C 9.253507 7.483947 7.589941 7.340131 7.878868 23 C 9.250494 7.671626 7.622059 7.537870 7.927690 24 C 8.360715 6.825221 6.589780 6.593716 6.867648 25 C 7.383568 5.626607 5.334364 5.232072 5.558017 26 C 3.298785 2.514297 1.523581 2.534667 2.995187 27 C 3.717958 3.581827 2.532475 3.619810 3.661774 28 C 4.380910 4.722031 3.806855 4.766993 4.654947 29 C 4.687506 5.081115 4.350621 5.121825 5.094378 30 C 4.356184 4.392498 3.848308 4.420306 4.635639 31 C 3.665463 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581295 4.861189 5.902146 34 H 4.384370 2.658529 1.921933 2.474184 3.066785 35 H 4.903006 2.737002 2.167597 1.093569 2.154115 36 H 8.124982 5.740446 5.871525 4.948571 5.669224 37 H 8.621298 6.561078 6.817583 6.309308 7.040852 38 H 10.093633 8.347047 8.552866 8.271604 8.857407 39 H 8.607036 7.280620 6.930214 7.069580 7.210336 40 H 6.829480 5.136060 4.615342 4.607084 4.786752 41 H 4.007853 3.822479 2.724038 3.860048 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004190 5.073351 4.697584 5.095393 5.348919 44 H 2.722157 1.091281 2.188260 2.812207 4.222798 45 H 3.300485 1.091433 2.176446 2.731492 4.174656 46 H 6.063073 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862253 4.237132 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227634 0.000000 21 C 4.719587 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798744 24 C 5.540807 4.942046 3.762360 2.451474 2.423657 25 C 4.157666 3.762229 2.485145 3.717011 1.401678 26 C 3.860750 6.240825 5.750403 10.284736 6.757687 27 C 4.868815 7.231235 6.547115 10.517686 7.363236 28 C 6.123174 8.523829 7.899755 11.852436 8.742906 29 C 6.573631 8.983750 8.546845 12.902637 9.541018 30 C 5.868764 8.213547 7.959214 12.722955 9.089299 31 C 4.527305 6.851780 6.606901 11.482587 7.761150 32 H 6.761407 7.935462 7.048831 8.888743 7.142693 33 H 5.722137 7.618937 7.213450 11.283127 8.076524 34 H 2.428648 4.176597 3.161360 7.096287 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603722 2.939026 37 H 4.826108 2.738010 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673442 3.406809 39 H 6.183021 5.881490 4.632037 2.674445 3.407197 40 H 3.778872 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752882 6.897270 42 H 7.638075 10.050684 9.623495 13.920343 10.611524 43 H 6.514260 8.774735 8.661641 13.617504 9.866466 44 H 3.378929 5.135179 5.003130 9.874840 6.123333 45 H 2.552587 3.919479 3.531074 8.120778 4.475379 46 H 2.763941 4.792926 4.183514 8.565962 5.078977 47 H 2.689586 4.480683 4.392893 9.428871 5.578475 48 H 3.434301 5.703899 5.399618 10.234304 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414655 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072263 9.025012 7.915847 6.705369 27 C 8.696268 9.603526 9.356629 8.133961 7.049424 28 C 10.079053 10.986578 10.715482 9.471090 8.410998 29 C 10.840770 11.847945 11.703195 10.513538 9.372122 30 C 10.323609 11.430700 11.448784 10.353782 9.123407 31 C 8.969941 10.100830 10.180203 9.137482 7.875354 32 H 7.923960 8.372040 8.095511 7.325307 6.817713 33 H 9.097254 10.060744 10.115164 9.208519 8.151397 34 H 5.105016 5.998741 5.843249 4.725113 3.531879 35 H 6.800755 8.070037 8.397787 7.540987 6.166334 36 H 2.928449 4.248962 5.272055 5.286495 4.290282 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247964 9.040574 8.662401 7.387681 6.404456 42 H 11.918147 12.914314 12.740728 11.530536 10.411056 43 H 11.054317 12.213613 12.314747 11.265682 10.002686 44 H 7.090118 8.247330 8.556994 7.778510 6.542509 45 H 5.418966 6.518308 6.813467 6.092280 4.902063 46 H 6.434172 7.420876 7.299968 6.144533 4.914856 47 H 6.773760 7.929638 8.085242 7.122442 5.811268 48 H 7.826411 8.928561 8.928056 7.816276 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623576 5.608455 6.429606 7.194179 7.206726 33 H 3.141612 3.657022 4.065606 4.061817 3.593032 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294925 8.307421 9.594866 10.024133 9.209189 37 H 8.336189 9.142057 10.511743 11.159741 10.518150 38 H 10.051619 10.628399 12.013616 12.845562 12.382216 39 H 8.137918 8.171068 9.454011 10.589019 10.571243 40 H 5.884096 6.111633 7.450841 8.461121 8.304432 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486746 5.711446 6.134564 5.430345 46 H 3.321334 3.651806 4.733623 5.439420 5.222383 47 H 4.004461 4.723492 5.636192 5.957637 5.403757 48 H 2.662981 3.187355 3.924482 4.233588 3.846572 31 32 33 34 35 31 C 0.000000 32 H 6.471013 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012223 4.960244 0.000000 35 H 2.828393 7.117701 4.771784 3.478054 0.000000 36 H 7.849488 8.739710 8.543056 5.218980 5.204583 37 H 9.141216 8.386644 9.278412 5.634986 6.814604 38 H 11.036362 9.131540 10.904426 7.023330 8.939188 39 H 9.432256 7.372548 9.480015 5.012411 8.078931 40 H 7.115668 6.447336 7.558738 2.743561 5.624002 41 H 3.368800 5.267264 4.217366 3.169807 4.519809 42 H 3.389592 7.975365 4.828823 6.929638 6.059532 43 H 2.135645 7.996759 4.100764 6.553034 4.571489 44 H 2.804014 5.153284 2.682077 3.640361 2.559995 45 H 4.103362 4.595580 3.788890 2.553409 3.023857 46 H 4.246716 7.401176 6.238264 2.643504 3.062083 47 H 4.425519 8.584373 6.822384 3.876356 2.513193 48 H 3.063956 7.871544 5.722877 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306005 0.000000 38 H 4.708455 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762714 4.299514 4.957834 2.473057 0.000000 41 H 8.204919 8.804651 10.087203 7.322817 5.421542 42 H 11.087155 12.242906 13.917211 11.564581 9.479930 43 H 9.721105 11.165577 13.133852 11.535442 9.225535 44 H 6.026039 7.104762 9.056832 8.291893 6.097340 45 H 4.824815 5.524729 7.339086 6.661987 4.587033 46 H 5.804361 6.869494 8.445819 6.372166 4.036723 47 H 5.371376 6.958499 8.858202 7.542225 5.155813 48 H 6.700593 8.106206 9.917880 8.081834 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982107 4.526423 0.000000 45 H 4.562779 7.193511 6.081255 1.772697 0.000000 46 H 3.490739 6.394849 6.057787 4.762342 4.402296 47 H 4.891834 6.871892 5.983861 4.906832 4.821752 48 H 3.550199 5.130737 4.544286 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304981 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827903229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000035 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2217 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2968 2788. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000017 0.000000182 0.000000048 2 9 0.000000281 0.000000798 0.000000473 3 9 0.000000001 0.000000736 0.000000086 4 8 0.000000041 0.000000119 -0.000000157 5 7 0.000000377 -0.000000211 0.000000594 6 7 0.000000177 -0.000000112 0.000000416 7 7 0.000000808 -0.000000128 0.000000725 8 7 -0.000000119 -0.000000089 -0.000000315 9 7 -0.000000504 -0.000001649 -0.000000954 10 6 0.000000415 -0.000000455 0.000000469 11 6 0.000000370 -0.000000024 0.000000739 12 6 0.000000337 0.000000159 0.000000308 13 6 0.000000006 0.000000407 0.000000059 14 6 -0.000000054 0.000000297 -0.000000046 15 6 -0.000000231 0.000000664 -0.000000195 16 6 -0.000000113 0.000000203 0.000000083 17 6 -0.000000180 -0.000000118 -0.000000163 18 6 -0.000000122 -0.000000189 -0.000000320 19 6 -0.000000226 -0.000001518 -0.000000620 20 6 -0.000000189 -0.000000588 -0.000000444 21 6 -0.000000203 -0.000000792 -0.000000339 22 6 -0.000000328 -0.000001075 -0.000000527 23 6 -0.000000328 -0.000001156 -0.000000661 24 6 -0.000000333 -0.000000893 -0.000000661 25 6 -0.000000331 -0.000000600 -0.000000560 26 6 0.000000081 0.000000519 0.000000217 27 6 -0.000000001 0.000000527 0.000000161 28 6 0.000000009 0.000000779 0.000000195 29 6 0.000000186 0.000000997 0.000000360 30 6 0.000000190 0.000001021 0.000000513 31 6 0.000000154 0.000000792 0.000000379 32 1 0.000000462 -0.000000610 0.000000521 33 1 0.000000478 0.000000345 0.000000677 34 1 -0.000000086 -0.000000173 0.000000077 35 1 0.000000029 0.000000602 0.000000146 36 1 -0.000000152 -0.000000242 -0.000000206 37 1 -0.000000134 -0.000000788 -0.000000292 38 1 -0.000000242 -0.000001277 -0.000000522 39 1 -0.000000388 -0.000000960 -0.000000742 40 1 -0.000000285 -0.000000452 -0.000000497 41 1 -0.000000058 0.000000341 -0.000000007 42 1 0.000000157 0.000001184 0.000000424 43 1 0.000000284 0.000001213 0.000000583 44 1 0.000000334 0.000000312 0.000000547 45 1 0.000000269 -0.000000062 0.000000270 46 1 -0.000000320 0.000000462 -0.000000359 47 1 -0.000000317 0.000000693 -0.000000317 48 1 -0.000000221 0.000000808 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001649 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000056 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= 2.00D-11 DEPred=-2.30D-11 R=-8.72D-01 Trust test=-8.72D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00311 0.00328 0.00407 0.00748 Eigenvalues --- 0.00953 0.00954 0.01086 0.01398 0.01640 Eigenvalues --- 0.01806 0.01915 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02249 0.02261 0.02272 0.02294 0.02404 Eigenvalues --- 0.02455 0.02499 0.03179 0.04573 0.04731 Eigenvalues --- 0.04864 0.05023 0.05454 0.05545 0.05595 Eigenvalues --- 0.05736 0.05925 0.06527 0.06730 0.07176 Eigenvalues --- 0.07412 0.08531 0.08586 0.09784 0.12708 Eigenvalues --- 0.15021 0.15492 0.15728 0.15885 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16024 0.16049 0.16161 0.16887 0.18280 Eigenvalues --- 0.18951 0.19385 0.20675 0.21907 0.22147 Eigenvalues --- 0.22222 0.22914 0.23127 0.23443 0.23900 Eigenvalues --- 0.24359 0.24584 0.24845 0.24925 0.25029 Eigenvalues --- 0.25134 0.25249 0.25757 0.26136 0.26828 Eigenvalues --- 0.27554 0.28694 0.29521 0.29827 0.30729 Eigenvalues --- 0.32379 0.33368 0.34456 0.34505 0.34549 Eigenvalues --- 0.34690 0.34721 0.34820 0.35115 0.35343 Eigenvalues --- 0.35419 0.35460 0.35477 0.35495 0.35505 Eigenvalues --- 0.35663 0.35926 0.35976 0.36512 0.36838 Eigenvalues --- 0.39889 0.40633 0.40978 0.41925 0.42436 Eigenvalues --- 0.42964 0.44264 0.45506 0.45836 0.46733 Eigenvalues --- 0.46870 0.46978 0.47495 0.47717 0.47867 Eigenvalues --- 0.48111 0.48420 0.49185 0.51134 0.52142 Eigenvalues --- 0.52582 0.53986 0.54413 0.56617 0.59569 Eigenvalues --- 0.62636 0.68158 1.26419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.12989416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90873281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000035 0.000004 NO Predicted change in Energy=-2.568931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975540 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366903 -0.039972 4 8 0 1.081470 8.427451 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117568 10.929024 5.949320 7 7 0 2.699242 12.613260 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042220 11.800591 5.589000 11 6 0 1.476800 12.202157 4.271311 12 6 0 -0.110677 10.433589 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807161 17 6 0 -2.183719 7.277525 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679763 21 6 0 -0.114992 6.362610 10.059539 22 6 0 0.815609 5.789126 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268893 5.361923 9.013073 25 6 0 1.328602 5.934754 8.171808 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724346 0.662983 29 6 0 0.330572 10.509349 0.053107 30 6 0 -0.787961 10.870528 0.796543 31 6 0 -0.899102 10.438702 2.107756 32 1 0 3.996884 11.854825 6.095015 33 1 0 0.828091 12.596881 3.501697 34 1 0 0.904309 7.985732 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069972 8.956134 37 1 0 -1.028794 6.769995 10.479511 38 1 0 0.624077 5.737012 11.975679 39 1 0 3.197526 4.971249 8.610947 40 1 0 1.519692 5.988988 7.105926 41 1 0 1.957299 8.680198 2.419937 42 1 0 0.453406 10.828075 -0.975820 43 1 0 -1.575999 11.482667 0.371977 44 1 0 -0.940587 11.085168 4.835913 45 1 0 -0.253855 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635049 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596081 2.841713 0.000000 6 N 5.924567 5.184269 6.195327 3.083105 1.348469 7 N 7.625230 5.329504 5.637040 4.488321 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343262 12.684796 13.144404 9.009734 10.158724 10 C 7.206044 5.845279 6.167923 4.057588 2.080651 11 C 6.591859 4.021899 5.238920 3.800803 1.344810 12 C 4.083774 3.010824 5.824293 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842578 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773192 4.072117 5.333789 19 C 8.183772 11.568650 12.244533 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749108 6.043874 21 C 4.695788 8.720700 10.828842 6.073240 7.042213 22 C 6.069737 9.945710 11.625141 6.959518 7.950923 23 C 6.759702 10.211076 11.205362 6.762100 7.992365 24 C 6.292599 9.302074 9.900020 5.603858 7.127832 25 C 4.977784 7.982726 8.962358 4.465688 6.104509 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920452 6.814232 4.782424 3.122707 33 H 6.776765 3.415757 5.039113 4.288975 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285096 6.224171 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840443 37 H 4.419718 8.732421 11.359621 6.576987 7.296845 38 H 6.766780 10.808884 12.674555 7.981895 8.802121 39 H 7.118227 9.741423 9.737776 5.790563 7.452453 40 H 4.921527 7.361519 7.951022 3.613985 5.602400 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072498 45 H 3.492323 3.839079 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472426 2.619525 5.173622 47 H 3.462974 4.387732 6.570558 3.938630 5.954220 48 H 4.608687 3.469746 4.877629 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424523 0.000000 9 N 9.170167 11.255050 7.627727 0.000000 10 C 1.320773 1.357193 5.728220 9.941730 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295085 4.407247 2.966600 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733300 6.923210 3.169513 10.357365 6.774983 16 C 4.705465 6.423623 1.304161 8.888376 5.976502 17 C 6.020386 8.031611 2.305366 7.756217 7.336373 18 C 5.232955 7.358978 1.377499 6.858758 6.538018 19 C 8.236733 10.379938 6.482613 1.162374 9.093417 20 C 5.620827 7.858182 2.461103 5.390008 6.842560 21 C 6.536847 8.789910 3.730631 4.829831 7.715267 22 C 7.260558 9.511180 4.874980 3.508203 8.330774 23 C 7.182153 9.390756 5.085882 2.591264 8.158185 24 C 6.356264 8.521669 4.248214 3.509325 7.333399 25 C 5.523102 7.716477 2.867576 4.831462 6.634412 26 C 4.024350 4.365370 4.423073 11.339432 4.652808 27 C 4.398198 4.471400 5.180075 11.507104 4.775510 28 C 5.483747 5.048001 6.529367 12.820882 5.623656 29 C 6.175339 5.506992 7.203678 13.910732 6.298131 30 C 5.915795 5.416900 6.684520 13.782178 6.205074 31 C 4.909005 4.866028 5.359353 12.562636 5.432110 32 H 2.100039 2.150098 6.347617 9.643242 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022882 1.912372 8.158649 4.380863 35 H 5.082662 6.126279 3.320697 10.941708 6.139025 36 H 6.889740 8.921496 3.349247 7.712526 8.190128 37 H 6.907948 9.116563 4.071851 5.633648 8.111544 38 H 8.093486 10.325593 5.833749 3.490123 9.132583 39 H 6.614050 8.664797 4.888198 3.492589 7.469684 40 H 5.108733 7.194900 2.520193 5.646024 6.196280 41 H 4.188013 4.537489 4.923206 10.699307 4.577867 42 H 7.123005 6.232876 8.277093 14.912506 7.123525 43 H 6.712355 6.088914 7.445594 14.694865 6.974694 44 H 3.258276 3.957387 4.081758 10.967689 4.116032 45 H 2.516940 4.185358 2.759495 9.211200 3.746530 46 H 5.632351 6.953055 2.986135 9.629654 6.658037 47 H 6.632450 7.913461 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960329 8.921263 8.914421 9.256570 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374825 6.405208 6.524104 6.142547 6.763524 22 C 9.253535 7.483981 7.589958 7.340136 7.878862 23 C 9.250477 7.671632 7.622060 7.537870 7.927691 24 C 8.360653 6.825198 6.589763 6.593712 6.867655 25 C 7.383507 5.626581 5.334344 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661768 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108361 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902127 34 H 4.384346 2.658530 1.921933 2.474184 3.066787 35 H 4.903012 2.737001 2.167596 1.093569 2.154114 36 H 8.125001 5.740461 5.871530 4.948571 5.669216 37 H 8.621376 6.561145 6.817619 6.309320 7.040841 38 H 10.093688 8.347096 8.552892 8.271611 8.857398 39 H 8.606937 7.280575 6.930184 7.069572 7.210349 40 H 6.829374 5.136002 4.615301 4.607073 4.786769 41 H 4.007824 3.822480 2.724038 3.860045 3.813593 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501450 3.716056 1.402290 22 C 5.975420 4.403458 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363233 28 C 6.123172 8.523828 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935448 7.048810 8.888697 7.142665 33 H 5.722141 7.618961 7.213457 11.283109 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033091 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897266 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135204 5.003148 9.874849 6.123349 45 H 2.552588 3.919493 3.531086 8.120788 4.475392 46 H 2.763941 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480673 4.392888 9.428872 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072279 9.025011 7.915828 6.705349 27 C 8.696283 9.603538 9.356625 8.133939 7.049402 28 C 10.079068 10.986589 10.715478 9.471068 8.410976 29 C 10.840786 11.847958 11.703192 10.513518 9.372101 30 C 10.323628 11.430716 11.448783 10.353765 9.123389 31 C 8.969961 10.100847 10.180204 9.137465 7.875337 32 H 7.923977 8.372048 8.095469 7.325216 6.817627 33 H 9.097298 10.060777 10.115151 9.208463 8.151342 34 H 5.105031 5.998753 5.843248 4.725095 3.531856 35 H 6.800762 8.070043 8.397787 7.540982 6.166328 36 H 2.928441 4.248958 5.272061 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387657 6.404431 42 H 11.918163 12.914327 12.740724 11.530516 10.411035 43 H 11.054337 12.213630 12.314748 11.265666 10.002670 44 H 7.090164 8.247370 8.557005 7.778493 6.542490 45 H 5.419012 6.518347 6.813477 6.092261 4.902039 46 H 6.434163 7.420869 7.299969 6.144544 4.914868 47 H 6.773742 7.929623 8.085242 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608486 6.429646 7.194219 7.206759 33 H 3.141582 3.656973 4.065557 4.061784 3.593018 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209194 37 H 8.336223 9.142087 10.511772 11.159773 10.518186 38 H 10.051643 10.628420 12.013637 12.845585 12.382242 39 H 8.137885 8.171031 9.453974 10.588984 10.571211 40 H 5.884056 6.111590 7.450800 8.461083 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187351 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471037 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960216 0.000000 35 H 2.828394 7.117701 4.771792 3.478053 0.000000 36 H 7.849494 8.739696 8.543087 5.218980 5.204583 37 H 9.141253 8.386700 9.278497 5.635013 6.814618 38 H 11.036388 9.131576 10.904485 7.023350 8.939197 39 H 9.432226 7.372415 9.479922 5.012380 8.078922 40 H 7.115632 6.447206 7.558639 2.743510 5.623991 41 H 3.368800 5.267292 4.217312 3.169806 4.519809 42 H 3.389592 7.975410 4.828791 6.929637 6.059533 43 H 2.135646 7.996792 4.100765 6.553033 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595572 3.788899 2.553412 3.023849 46 H 4.246711 7.401176 6.238234 2.643507 3.062083 47 H 4.425517 8.584372 6.822372 3.876357 2.513193 48 H 3.063950 7.871555 5.722854 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804678 10.087221 7.322777 5.421495 42 H 11.087156 12.242938 13.917234 11.564545 9.479892 43 H 9.721112 11.165614 13.133879 11.535412 9.225502 44 H 6.026065 7.104836 9.056887 8.291855 6.097293 45 H 4.824830 5.524802 7.339141 6.661948 4.586977 46 H 5.804354 6.869480 8.445808 6.372183 4.036748 47 H 5.371363 6.958470 8.858179 7.542250 5.155848 48 H 6.700586 8.106199 9.917873 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762346 4.402297 47 H 4.891828 6.871886 5.983858 4.906838 4.821749 48 H 3.550197 5.130730 4.544279 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830278147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000037 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1361 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3143 1503. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000143 0.000000206 -0.000000017 2 9 0.000000254 0.000000807 0.000000453 3 9 -0.000000010 0.000000756 0.000000090 4 8 -0.000000027 0.000000089 -0.000000212 5 7 0.000000338 0.000000137 0.000000350 6 7 0.000000466 -0.000000382 0.000000564 7 7 0.000000290 -0.000000105 0.000000550 8 7 -0.000000273 0.000000001 -0.000000184 9 7 -0.000000444 -0.000001662 -0.000000905 10 6 0.000000434 -0.000000584 0.000000593 11 6 0.000000481 0.000000088 0.000000719 12 6 0.000000371 -0.000000013 0.000000317 13 6 0.000000152 0.000000425 0.000000177 14 6 -0.000000033 0.000000370 0.000000022 15 6 -0.000000256 0.000000577 -0.000000199 16 6 0.000000015 0.000000158 -0.000000138 17 6 -0.000000026 -0.000000043 -0.000000280 18 6 -0.000000127 -0.000000446 -0.000000046 19 6 -0.000000368 -0.000001495 -0.000000752 20 6 -0.000000228 -0.000000529 -0.000000374 21 6 -0.000000181 -0.000000786 -0.000000536 22 6 -0.000000113 -0.000001102 -0.000000571 23 6 -0.000000415 -0.000001093 -0.000000614 24 6 -0.000000446 -0.000000904 -0.000000677 25 6 -0.000000256 -0.000000677 -0.000000433 26 6 0.000000148 0.000000524 0.000000195 27 6 0.000000063 0.000000511 0.000000102 28 6 -0.000000005 0.000000755 0.000000253 29 6 0.000000179 0.000001022 0.000000334 30 6 0.000000210 0.000001017 0.000000475 31 6 0.000000095 0.000000856 0.000000356 32 1 0.000000505 -0.000000603 0.000000545 33 1 0.000000560 0.000000290 0.000000817 34 1 -0.000000132 -0.000000082 0.000000038 35 1 0.000000039 0.000000624 0.000000147 36 1 -0.000000076 -0.000000254 -0.000000158 37 1 -0.000000126 -0.000000719 -0.000000289 38 1 -0.000000214 -0.000001250 -0.000000522 39 1 -0.000000417 -0.000000992 -0.000000704 40 1 -0.000000326 -0.000000486 -0.000000505 41 1 -0.000000069 0.000000365 -0.000000006 42 1 0.000000167 0.000001178 0.000000434 43 1 0.000000273 0.000001212 0.000000603 44 1 0.000000342 0.000000284 0.000000466 45 1 0.000000203 0.000000006 0.000000368 46 1 -0.000000320 0.000000469 -0.000000365 47 1 -0.000000332 0.000000676 -0.000000325 48 1 -0.000000221 0.000000804 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001662 RMS 0.000000511 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 0.000000047 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 2.73D-12 DEPred=-2.57D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00294 0.00326 0.00405 0.00758 Eigenvalues --- 0.00952 0.00958 0.01091 0.01394 0.01640 Eigenvalues --- 0.01805 0.01916 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02174 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02249 0.02261 0.02272 0.02294 0.02408 Eigenvalues --- 0.02454 0.02500 0.03187 0.04574 0.04735 Eigenvalues --- 0.04905 0.05019 0.05452 0.05543 0.05598 Eigenvalues --- 0.05710 0.05942 0.06555 0.06735 0.07175 Eigenvalues --- 0.07418 0.08535 0.08596 0.09792 0.12700 Eigenvalues --- 0.14972 0.15494 0.15775 0.15889 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16024 0.16049 0.16160 0.16880 0.18325 Eigenvalues --- 0.18982 0.19388 0.20681 0.21927 0.22205 Eigenvalues --- 0.22248 0.22924 0.23135 0.23451 0.23896 Eigenvalues --- 0.24354 0.24575 0.24843 0.24929 0.25031 Eigenvalues --- 0.25134 0.25250 0.25756 0.26180 0.26797 Eigenvalues --- 0.27542 0.28695 0.29520 0.29806 0.30714 Eigenvalues --- 0.32370 0.33362 0.34457 0.34504 0.34550 Eigenvalues --- 0.34691 0.34731 0.34821 0.35116 0.35344 Eigenvalues --- 0.35419 0.35457 0.35477 0.35495 0.35506 Eigenvalues --- 0.35663 0.35920 0.35976 0.36514 0.36859 Eigenvalues --- 0.39886 0.40651 0.41007 0.41929 0.42438 Eigenvalues --- 0.42963 0.44287 0.45505 0.45911 0.46725 Eigenvalues --- 0.46860 0.46977 0.47511 0.47703 0.47941 Eigenvalues --- 0.48110 0.48422 0.49182 0.51212 0.52126 Eigenvalues --- 0.52548 0.53979 0.54430 0.56600 0.59577 Eigenvalues --- 0.62583 0.68199 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.32565769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94132018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -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 0.000024 0.000004 NO Predicted change in Energy=-1.206844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382603 9.366919 -0.039967 4 8 0 1.081474 8.427446 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117576 10.929020 5.949303 7 7 0 2.699215 12.613284 4.557544 8 7 0 -0.488849 7.381083 6.490148 9 7 0 3.764177 4.213628 11.972958 10 6 0 3.042215 11.800600 5.588985 11 6 0 1.476773 12.202175 4.271324 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193675 4.182002 14 6 0 -1.352208 8.341256 4.377537 15 6 0 -1.363533 7.116939 3.455191 16 6 0 -1.474792 7.893210 5.807157 17 6 0 -2.183717 7.277527 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979992 4.694073 11.262084 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114976 6.362647 10.059543 22 6 0 0.815623 5.789162 10.909372 23 6 0 2.015261 5.284079 10.388635 24 6 0 2.268873 5.361881 9.013070 25 6 0 1.328584 5.934713 8.171803 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182926 9.292710 1.975278 28 6 0 1.296070 9.724356 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996885 11.854835 6.094987 33 1 0 0.828051 12.596907 3.501726 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211717 8.974564 4.140772 36 1 0 -2.733749 7.069975 8.956134 37 1 0 -1.028762 6.770064 10.479516 38 1 0 0.624105 5.737078 11.975689 39 1 0 3.197492 4.971175 8.610941 40 1 0 1.519661 5.988918 7.105917 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940592 11.085155 4.835920 45 1 0 -0.253851 10.109007 6.146636 46 1 0 -0.481159 6.499087 3.637252 47 1 0 -2.256670 6.513191 3.635041 48 1 0 -1.363547 7.424948 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439564 3.884174 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195301 3.083099 1.348469 7 N 7.625222 5.329491 5.637042 4.488338 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371714 9 N 9.343261 12.684794 13.144410 9.009736 10.158732 10 C 7.206046 5.845269 6.167900 4.057593 2.080651 11 C 6.591846 4.021888 5.238934 3.800823 1.344810 12 C 4.083766 3.010825 5.824291 2.419701 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712794 3.807188 5.595719 2.955523 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521314 4.976121 5.916612 18 C 2.540814 6.345489 8.773195 4.072117 5.333788 19 C 8.183771 11.568649 12.244539 7.975556 9.159454 20 C 3.979953 7.629226 9.471606 4.749109 6.043875 21 C 4.695788 8.720684 10.828834 6.073228 7.042187 22 C 6.069738 9.945697 11.625136 6.959509 7.950902 23 C 6.759701 10.211073 11.205367 6.762101 7.992370 24 C 6.292597 9.302083 9.900037 5.603872 7.127863 25 C 4.977782 7.982736 8.962375 4.465704 6.104543 26 C 5.259926 2.372855 3.623704 2.356658 3.012483 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146140 30 C 6.920194 2.342378 3.607361 4.795110 4.708989 31 C 5.599933 1.353007 4.065834 3.683851 3.679082 32 H 7.991429 6.920441 6.814198 4.782425 3.122707 33 H 6.776745 3.415745 5.039152 4.289001 2.135163 34 H 4.102361 4.776291 5.736520 0.976913 3.230745 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241667 10.601077 6.039941 6.840436 37 H 4.419719 8.732393 11.359603 6.576965 7.296796 38 H 6.766781 10.808864 12.674543 7.981880 8.802085 39 H 7.118225 9.741441 9.737803 5.790586 7.452504 40 H 4.921524 7.361540 7.951051 3.614019 5.602461 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115123 43 H 7.361158 2.554501 4.507395 5.764526 5.439581 44 H 4.149041 2.310303 6.145749 3.358953 2.072496 45 H 3.492318 3.839084 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472434 2.619523 5.173625 47 H 3.462982 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435518 6.424534 0.000000 9 N 9.170180 11.255076 7.627726 0.000000 10 C 1.320773 1.357194 5.728232 9.941755 0.000000 11 C 2.201628 1.321097 5.659486 11.329796 2.085211 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923216 3.169512 10.357364 6.774982 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031607 2.305366 7.756215 7.336378 18 C 5.232963 7.358983 1.377499 6.858757 6.538028 19 C 8.236746 10.379962 6.482612 1.162374 9.093441 20 C 5.620836 7.858192 2.461103 5.390008 6.842574 21 C 6.536828 8.789888 3.730627 4.829831 7.715250 22 C 7.260544 9.511166 4.874977 3.508204 8.330763 23 C 7.182165 9.390776 5.085882 2.591264 8.158206 24 C 6.356304 8.521723 4.248216 3.509324 7.333452 25 C 5.523143 7.716528 2.867580 4.831462 6.634464 26 C 4.024335 4.365369 4.423074 11.339433 4.652797 27 C 4.398176 4.471403 5.180077 11.507108 4.775494 28 C 5.483723 5.047999 6.529369 12.820886 5.623634 29 C 6.175317 5.506982 7.203679 13.910735 6.298108 30 C 5.915778 5.416886 6.684520 13.782179 6.205055 31 C 4.908992 4.866018 5.359353 12.562637 5.432096 32 H 2.100039 2.150098 6.347631 9.643274 1.081838 33 H 3.230380 2.148552 6.153837 12.274444 3.145358 34 H 3.243618 5.022899 1.912374 8.158650 4.380871 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889747 8.921489 3.349247 7.712522 8.190133 37 H 6.907907 9.116512 4.071844 5.633649 8.111501 38 H 8.093456 10.325559 5.833745 3.490123 9.132554 39 H 6.614110 8.664879 4.888203 3.492588 7.469764 40 H 5.108803 7.194983 2.520200 5.646024 6.196362 41 H 4.187990 4.537499 4.923209 10.699312 4.577854 42 H 7.122982 6.232865 8.277094 14.912510 7.123501 43 H 6.712341 6.088897 7.445593 14.694865 6.974674 44 H 3.258280 3.957381 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953067 2.986133 9.629652 6.658039 47 H 6.632449 7.913466 3.468438 10.538475 7.736458 48 H 6.078358 6.931869 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205939 4.782498 4.812230 3.912268 4.669654 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368318 8.960325 8.921262 8.914421 9.256570 20 C 7.381183 5.359474 5.277397 4.930074 5.474199 21 C 8.374798 6.405180 6.524089 6.142543 6.763529 22 C 9.253515 7.483957 7.589946 7.340132 7.878866 23 C 9.250488 7.671627 7.622059 7.537870 7.927690 24 C 8.360694 6.825212 6.589774 6.593714 6.867650 25 C 7.383548 5.626598 5.334357 5.232070 5.558020 26 C 3.298782 2.514297 1.523581 2.534667 2.995186 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356185 4.392498 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211916 6.626286 7.625633 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384362 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124988 5.740451 5.871527 4.948571 5.669221 37 H 8.621322 6.561099 6.817594 6.309311 7.040848 38 H 10.093650 8.347062 8.552873 8.271606 8.857404 39 H 8.607004 7.280605 6.930204 7.069577 7.210340 40 H 6.829446 5.136041 4.615329 4.607080 4.786757 41 H 4.007844 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004194 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063066 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942047 3.762361 2.451474 2.423657 25 C 4.157666 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742905 29 C 6.573631 8.983750 8.546845 12.902636 9.541018 30 C 5.868764 8.213548 7.959215 12.722954 9.089300 31 C 4.527305 6.851781 6.606902 11.482586 7.761150 32 H 6.761403 7.935459 7.048826 8.888728 7.142685 33 H 5.722138 7.618944 7.213451 11.283120 8.076523 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685432 4.591613 2.151519 41 H 4.885888 7.127898 6.267912 9.752880 6.897269 42 H 7.638074 10.050684 9.623495 13.920342 10.611524 43 H 6.514260 8.774736 8.661642 13.617504 9.866466 44 H 3.378932 5.135187 5.003135 9.874842 6.123337 45 H 2.552588 3.919483 3.531077 8.120780 4.475382 46 H 2.763942 4.792925 4.183514 8.565963 5.078977 47 H 2.689585 4.480680 4.392892 9.428871 5.578474 48 H 3.434301 5.703897 5.399617 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072268 9.025012 7.915841 6.705363 27 C 8.696273 9.603530 9.356628 8.133954 7.049417 28 C 10.079058 10.986581 10.715481 9.471083 8.410991 29 C 10.840775 11.847949 11.703194 10.513532 9.372115 30 C 10.323615 11.430705 11.448783 10.353776 9.123401 31 C 8.969947 10.100835 10.180203 9.137476 7.875349 32 H 7.923966 8.372044 8.095498 7.325277 6.817686 33 H 9.097267 10.060753 10.115159 9.208501 8.151379 34 H 5.105020 5.998744 5.843248 4.725107 3.531871 35 H 6.800757 8.070039 8.397787 7.540985 6.166332 36 H 2.928446 4.248960 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040577 8.662399 7.387674 6.404448 42 H 11.918152 12.914318 12.740727 11.530530 10.411049 43 H 11.054323 12.213618 12.314747 11.265677 10.002681 44 H 7.090132 8.247342 8.556997 7.778503 6.542502 45 H 5.418980 6.518319 6.813469 6.092273 4.902054 46 H 6.434169 7.420874 7.299968 6.144537 4.914860 47 H 6.773754 7.929634 8.085243 7.122447 5.811273 48 H 7.826410 8.928560 8.928056 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608463 6.429617 7.194190 7.206736 33 H 3.141603 3.657007 4.065591 4.061807 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336200 9.142066 10.511752 11.159751 10.518161 38 H 10.051626 10.628406 12.013623 12.845569 12.382224 39 H 8.137908 8.171056 9.453999 10.589008 10.571232 40 H 5.884083 6.111619 7.450828 8.461109 8.304421 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662980 3.187354 3.924480 4.233586 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471019 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012220 4.960235 0.000000 35 H 2.828393 7.117701 4.771786 3.478053 0.000000 36 H 7.849490 8.739707 8.543065 5.218979 5.204583 37 H 9.141227 8.386663 9.278438 5.634994 6.814608 38 H 11.036370 9.131552 10.904444 7.023336 8.939191 39 H 9.432246 7.372505 9.479985 5.012401 8.078928 40 H 7.115656 6.447294 7.558706 2.743544 5.623999 41 H 3.368800 5.267271 4.217350 3.169807 4.519809 42 H 3.389592 7.975377 4.828814 6.929638 6.059532 43 H 2.135645 7.996769 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640362 2.559997 45 H 4.103362 4.595578 3.788892 2.553409 3.023854 46 H 4.246714 7.401175 6.238254 2.643505 3.062083 47 H 4.425519 8.584372 6.822380 3.876356 2.513193 48 H 3.063954 7.871547 5.722870 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305997 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762718 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804660 10.087209 7.322805 5.421527 42 H 11.087155 12.242916 13.917218 11.564569 9.479918 43 H 9.721107 11.165589 13.133860 11.535432 9.225524 44 H 6.026047 7.104784 9.056848 8.291880 6.097324 45 H 4.824820 5.524751 7.339103 6.661973 4.587015 46 H 5.804359 6.869489 8.445816 6.372172 4.036731 47 H 5.371372 6.958490 8.858195 7.542233 5.155825 48 H 6.700591 8.106204 9.917878 8.081837 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490737 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821752 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828873322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000026 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2207. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2207. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000024 0.000000186 0.000000041 2 9 0.000000247 0.000000817 0.000000492 3 9 -0.000000015 0.000000740 0.000000108 4 8 0.000000010 0.000000079 -0.000000062 5 7 0.000000255 -0.000000218 0.000000565 6 7 0.000000291 -0.000000211 0.000000398 7 7 0.000000759 -0.000000208 0.000000825 8 7 -0.000000068 -0.000000101 -0.000000306 9 7 -0.000000471 -0.000001668 -0.000000918 10 6 0.000000453 -0.000000306 0.000000430 11 6 0.000000495 0.000000054 0.000000688 12 6 0.000000263 0.000000157 0.000000343 13 6 0.000000010 0.000000317 0.000000103 14 6 -0.000000058 0.000000386 -0.000000018 15 6 -0.000000238 0.000000643 -0.000000209 16 6 -0.000000110 0.000000206 -0.000000016 17 6 -0.000000204 -0.000000139 -0.000000151 18 6 -0.000000185 -0.000000188 -0.000000268 19 6 -0.000000314 -0.000001469 -0.000000712 20 6 -0.000000186 -0.000000597 -0.000000394 21 6 -0.000000209 -0.000000795 -0.000000348 22 6 -0.000000317 -0.000001078 -0.000000509 23 6 -0.000000301 -0.000001170 -0.000000638 24 6 -0.000000307 -0.000000918 -0.000000646 25 6 -0.000000320 -0.000000604 -0.000000556 26 6 0.000000072 0.000000539 0.000000223 27 6 0.000000014 0.000000532 0.000000130 28 6 0.000000026 0.000000786 0.000000177 29 6 0.000000160 0.000000993 0.000000387 30 6 0.000000220 0.000001017 0.000000470 31 6 0.000000189 0.000000785 0.000000376 32 1 0.000000424 -0.000000627 0.000000510 33 1 0.000000460 0.000000328 0.000000678 34 1 -0.000000067 -0.000000098 -0.000000058 35 1 0.000000031 0.000000597 0.000000145 36 1 -0.000000125 -0.000000228 -0.000000225 37 1 -0.000000115 -0.000000775 -0.000000295 38 1 -0.000000233 -0.000001266 -0.000000523 39 1 -0.000000394 -0.000000971 -0.000000739 40 1 -0.000000292 -0.000000457 -0.000000504 41 1 -0.000000046 0.000000335 -0.000000003 42 1 0.000000158 0.000001182 0.000000431 43 1 0.000000285 0.000001211 0.000000593 44 1 0.000000332 0.000000309 0.000000528 45 1 0.000000250 -0.000000065 0.000000295 46 1 -0.000000316 0.000000451 -0.000000355 47 1 -0.000000313 0.000000701 -0.000000311 48 1 -0.000000223 0.000000805 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000037 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= -3.64D-11 DEPred=-1.21D-11 R= 3.01D+00 Trust test= 3.01D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00308 0.00326 0.00406 0.00748 Eigenvalues --- 0.00953 0.00953 0.01091 0.01396 0.01641 Eigenvalues --- 0.01806 0.01916 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02249 0.02262 0.02272 0.02294 0.02404 Eigenvalues --- 0.02455 0.02500 0.03182 0.04574 0.04735 Eigenvalues --- 0.04866 0.05023 0.05456 0.05545 0.05596 Eigenvalues --- 0.05736 0.05926 0.06534 0.06733 0.07184 Eigenvalues --- 0.07414 0.08532 0.08594 0.09788 0.12710 Eigenvalues --- 0.15010 0.15495 0.15747 0.15886 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16024 0.16049 0.16162 0.16889 0.18278 Eigenvalues --- 0.18961 0.19397 0.20697 0.21908 0.22161 Eigenvalues --- 0.22217 0.22917 0.23127 0.23447 0.23898 Eigenvalues --- 0.24361 0.24589 0.24846 0.24927 0.25030 Eigenvalues --- 0.25137 0.25257 0.25756 0.26156 0.26824 Eigenvalues --- 0.27560 0.28706 0.29525 0.29829 0.30725 Eigenvalues --- 0.32387 0.33367 0.34455 0.34505 0.34548 Eigenvalues --- 0.34691 0.34716 0.34820 0.35127 0.35344 Eigenvalues --- 0.35419 0.35457 0.35477 0.35495 0.35506 Eigenvalues --- 0.35663 0.35932 0.35976 0.36514 0.36841 Eigenvalues --- 0.39876 0.40651 0.41012 0.41935 0.42438 Eigenvalues --- 0.42964 0.44277 0.45506 0.45840 0.46723 Eigenvalues --- 0.46855 0.46977 0.47498 0.47714 0.47892 Eigenvalues --- 0.48112 0.48442 0.49172 0.51149 0.52129 Eigenvalues --- 0.52553 0.53981 0.54413 0.56612 0.59574 Eigenvalues --- 0.62633 0.68168 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.55187389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92135031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 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0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 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0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.070999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112732 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949319 7 7 0 2.699241 12.613260 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042221 11.800590 5.588999 11 6 0 1.476798 12.202157 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183720 7.277525 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679763 21 6 0 -0.114992 6.362612 10.059539 22 6 0 0.815609 5.789128 10.909366 23 6 0 2.015265 5.284084 10.388634 24 6 0 2.268893 5.361922 9.013073 25 6 0 1.328601 5.934753 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438702 2.107757 32 1 0 3.996885 11.854825 6.095012 33 1 0 0.828089 12.596883 3.501700 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733753 7.069972 8.956134 37 1 0 -1.028793 6.769998 10.479511 38 1 0 0.624078 5.737015 11.975680 39 1 0 3.197525 4.971247 8.610947 40 1 0 1.519691 5.988985 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828076 -0.975820 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085167 4.835914 45 1 0 -0.253855 10.109017 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596080 2.841713 0.000000 6 N 5.924568 5.184269 6.195325 3.083105 1.348469 7 N 7.625230 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144404 9.009734 10.158724 10 C 7.206045 5.845279 6.167920 4.057588 2.080651 11 C 6.591859 4.021898 5.238920 3.800804 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975555 9.159447 20 C 3.979954 7.629230 9.471603 4.749108 6.043873 21 C 4.695788 8.720699 10.828842 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959518 7.950921 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302074 9.900021 5.603858 7.127832 25 C 4.977784 7.982726 8.962359 4.465689 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920198 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920451 6.814228 4.782424 3.122707 33 H 6.776764 3.415756 5.039115 4.288977 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840443 37 H 4.419718 8.732420 11.359621 6.576986 7.296842 38 H 6.766780 10.808883 12.674555 7.981894 8.802119 39 H 7.118226 9.741423 9.737776 5.790563 7.452454 40 H 4.921527 7.361520 7.951024 3.613986 5.602402 41 H 6.555858 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424524 0.000000 9 N 9.170167 11.255051 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941731 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888376 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236733 10.379939 6.482613 1.162374 9.093418 20 C 5.620828 7.858182 2.461103 5.390008 6.842560 21 C 6.536846 8.789909 3.730631 4.829831 7.715266 22 C 7.260557 9.511180 4.874979 3.508204 8.330773 23 C 7.182153 9.390756 5.085882 2.591264 8.158186 24 C 6.356265 8.521671 4.248214 3.509325 7.333401 25 C 5.523103 7.716479 2.867576 4.831462 6.634414 26 C 4.024348 4.365370 4.423073 11.339431 4.652807 27 C 4.398196 4.471399 5.180075 11.507104 4.775508 28 C 5.483745 5.048000 6.529367 12.820882 5.623653 29 C 6.175337 5.506990 7.203678 13.910732 6.298128 30 C 5.915794 5.416898 6.684520 13.782177 6.205073 31 C 4.909004 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347617 9.643243 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889741 8.921496 3.349247 7.712525 8.190129 37 H 6.907946 9.116561 4.071851 5.633648 8.111542 38 H 8.093484 10.325591 5.833749 3.490123 9.132582 39 H 6.614051 8.664800 4.888198 3.492589 7.469687 40 H 5.108735 7.194903 2.520193 5.646024 6.196282 41 H 4.188011 4.537488 4.923207 10.699307 4.577865 42 H 7.123003 6.232875 8.277093 14.912506 7.123523 43 H 6.712355 6.088913 7.445593 14.694865 6.974693 44 H 3.258277 3.957386 4.081758 10.967687 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632350 6.953056 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078366 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669650 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960328 8.921262 8.914421 9.256571 20 C 7.381179 5.359480 5.277399 4.930074 5.474198 21 C 8.374824 6.405206 6.524103 6.142547 6.763524 22 C 9.253534 7.483979 7.589957 7.340135 7.878862 23 C 9.250477 7.671631 7.622059 7.537870 7.927691 24 C 8.360654 6.825197 6.589763 6.593712 6.867655 25 C 7.383508 5.626581 5.334344 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125000 5.740461 5.871530 4.948571 5.669216 37 H 8.621374 6.561143 6.817618 6.309320 7.040841 38 H 10.093685 8.347094 8.552891 8.271611 8.857398 39 H 8.606939 7.280576 6.930184 7.069572 7.210349 40 H 6.829377 5.136003 4.615301 4.607073 4.786769 41 H 4.007825 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363233 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935449 7.048812 8.888698 7.142666 33 H 5.722140 7.618960 7.213456 11.283109 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897266 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135203 5.003147 9.874848 6.123348 45 H 2.552588 3.919493 3.531085 8.120787 4.475391 46 H 2.763941 4.792921 4.183512 8.565965 5.078976 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915828 6.705349 27 C 8.696282 9.603537 9.356625 8.133939 7.049402 28 C 10.079067 10.986589 10.715477 9.471068 8.410976 29 C 10.840786 11.847958 11.703191 10.513518 9.372102 30 C 10.323628 11.430715 11.448783 10.353765 9.123389 31 C 8.969960 10.100846 10.180204 9.137465 7.875337 32 H 7.923977 8.372048 8.095470 7.325218 6.817629 33 H 9.097296 10.060775 10.115151 9.208464 8.151343 34 H 5.105030 5.998752 5.843247 4.725095 3.531856 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387658 6.404432 42 H 11.918162 12.914326 12.740724 11.530516 10.411036 43 H 11.054337 12.213629 12.314748 11.265666 10.002670 44 H 7.090162 8.247368 8.557004 7.778492 6.542489 45 H 5.419010 6.518345 6.813476 6.092261 4.902039 46 H 6.434164 7.420869 7.299970 6.144544 4.914868 47 H 6.773742 7.929624 8.085243 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429643 7.194216 7.206757 33 H 3.141584 3.656975 4.065559 4.061785 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209194 37 H 8.336222 9.142086 10.511771 11.159772 10.518185 38 H 10.051642 10.628420 12.013637 12.845585 12.382241 39 H 8.137886 8.171031 9.453974 10.588985 10.571211 40 H 5.884057 6.111591 7.450801 8.461084 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662977 3.187352 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739698 8.543085 5.218980 5.204583 37 H 9.141251 8.386699 9.278494 5.635012 6.814618 38 H 11.036387 9.131575 10.904483 7.023349 8.939197 39 H 9.432226 7.372418 9.479924 5.012380 8.078922 40 H 7.115633 6.447209 7.558642 2.743511 5.623991 41 H 3.368800 5.267289 4.217314 3.169806 4.519809 42 H 3.389592 7.975407 4.828793 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322778 5.421496 42 H 11.087156 12.242937 13.917233 11.564546 9.479893 43 H 9.721112 11.165613 13.133878 11.535412 9.225502 44 H 6.026064 7.104833 9.056885 8.291855 6.097293 45 H 4.824830 5.524799 7.339138 6.661948 4.586978 46 H 5.804354 6.869481 8.445808 6.372183 4.036748 47 H 5.371364 6.958471 8.858180 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830296625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000024 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3115 1481. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000111 0.000000215 -0.000000015 2 9 0.000000248 0.000000809 0.000000469 3 9 -0.000000018 0.000000755 0.000000103 4 8 -0.000000023 0.000000083 -0.000000159 5 7 0.000000328 0.000000106 0.000000344 6 7 0.000000458 -0.000000435 0.000000569 7 7 0.000000316 -0.000000177 0.000000648 8 7 -0.000000180 -0.000000052 -0.000000139 9 7 -0.000000474 -0.000001648 -0.000000928 10 6 0.000000468 -0.000000452 0.000000512 11 6 0.000000507 0.000000143 0.000000676 12 6 0.000000305 0.000000033 0.000000330 13 6 0.000000121 0.000000356 0.000000172 14 6 -0.000000025 0.000000393 0.000000010 15 6 -0.000000258 0.000000583 -0.000000208 16 6 -0.000000064 0.000000182 -0.000000141 17 6 -0.000000019 -0.000000076 -0.000000267 18 6 -0.000000143 -0.000000407 -0.000000062 19 6 -0.000000127 -0.000001631 -0.000000536 20 6 -0.000000220 -0.000000541 -0.000000377 21 6 -0.000000201 -0.000000761 -0.000000583 22 6 -0.000000332 -0.000001010 -0.000000488 23 6 -0.000000462 -0.000001066 -0.000000697 24 6 -0.000000392 -0.000000901 -0.000000867 25 6 -0.000000347 -0.000000632 -0.000000455 26 6 0.000000124 0.000000537 0.000000205 27 6 0.000000067 0.000000516 0.000000094 28 6 0.000000012 0.000000763 0.000000229 29 6 0.000000167 0.000001014 0.000000358 30 6 0.000000225 0.000001016 0.000000457 31 6 0.000000114 0.000000843 0.000000361 32 1 0.000000492 -0.000000623 0.000000548 33 1 0.000000542 0.000000284 0.000000814 34 1 -0.000000125 -0.000000066 -0.000000016 35 1 0.000000033 0.000000621 0.000000145 36 1 -0.000000082 -0.000000239 -0.000000182 37 1 -0.000000098 -0.000000724 -0.000000282 38 1 -0.000000192 -0.000001248 -0.000000483 39 1 -0.000000387 -0.000001025 -0.000000704 40 1 -0.000000317 -0.000000504 -0.000000489 41 1 -0.000000064 0.000000357 -0.000000004 42 1 0.000000164 0.000001181 0.000000435 43 1 0.000000275 0.000001210 0.000000604 44 1 0.000000343 0.000000282 0.000000476 45 1 0.000000214 -0.000000017 0.000000364 46 1 -0.000000315 0.000000462 -0.000000360 47 1 -0.000000326 0.000000685 -0.000000320 48 1 -0.000000221 0.000000806 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001648 RMS 0.000000511 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 0.000000055 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= -2.23D-11 DEPred=-1.07D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00290 0.00327 0.00406 0.00764 Eigenvalues --- 0.00951 0.00962 0.01088 0.01395 0.01641 Eigenvalues --- 0.01805 0.01917 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02193 Eigenvalues --- 0.02201 0.02210 0.02218 0.02236 0.02241 Eigenvalues --- 0.02250 0.02261 0.02272 0.02294 0.02409 Eigenvalues --- 0.02453 0.02500 0.03189 0.04574 0.04736 Eigenvalues --- 0.04923 0.05020 0.05451 0.05542 0.05598 Eigenvalues --- 0.05707 0.05956 0.06576 0.06737 0.07184 Eigenvalues --- 0.07418 0.08533 0.08593 0.09794 0.12698 Eigenvalues --- 0.14955 0.15492 0.15793 0.15889 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16024 0.16049 0.16159 0.16884 0.18349 Eigenvalues --- 0.18978 0.19387 0.20658 0.21932 0.22201 Eigenvalues --- 0.22276 0.22918 0.23135 0.23458 0.23893 Eigenvalues --- 0.24353 0.24583 0.24843 0.24927 0.25032 Eigenvalues --- 0.25135 0.25259 0.25755 0.26204 0.26790 Eigenvalues --- 0.27539 0.28707 0.29523 0.29799 0.30715 Eigenvalues --- 0.32382 0.33358 0.34456 0.34505 0.34548 Eigenvalues --- 0.34692 0.34731 0.34818 0.35126 0.35344 Eigenvalues --- 0.35419 0.35457 0.35479 0.35495 0.35507 Eigenvalues --- 0.35663 0.35926 0.35977 0.36513 0.36865 Eigenvalues --- 0.39871 0.40665 0.41145 0.41996 0.42436 Eigenvalues --- 0.42958 0.44324 0.45508 0.45794 0.46712 Eigenvalues --- 0.46855 0.46977 0.47504 0.47703 0.47917 Eigenvalues --- 0.48111 0.48439 0.49159 0.51219 0.52120 Eigenvalues --- 0.52554 0.53983 0.54424 0.56601 0.59562 Eigenvalues --- 0.62553 0.68195 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.51363724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93802567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00001 0.00001 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.271469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.975538 6.693350 2 9 0 -1.999295 10.813144 2.800568 3 9 0 2.382607 9.366925 -0.039965 4 8 0 1.081475 8.427444 4.474812 5 7 0 1.112723 11.201111 5.092208 6 7 0 2.117578 10.929019 5.949296 7 7 0 2.699204 12.613296 4.557547 8 7 0 -0.488848 7.381079 6.490146 9 7 0 3.764174 4.213623 11.972960 10 6 0 3.042212 11.800606 5.588980 11 6 0 1.476762 12.202184 4.271329 12 6 0 -0.110678 10.433578 5.114465 13 6 0 -0.055617 9.193673 4.182002 14 6 0 -1.352206 8.341253 4.377536 15 6 0 -1.363529 7.116936 3.455189 16 6 0 -1.474791 7.893206 5.807155 17 6 0 -2.183716 7.277527 8.049445 18 6 0 -0.864187 7.032598 7.768889 19 6 0 2.979990 4.694069 11.262086 20 6 0 0.123380 6.438854 8.679762 21 6 0 -0.114968 6.362664 10.059545 22 6 0 0.815630 5.789178 10.909374 23 6 0 2.015259 5.284076 10.388636 24 6 0 2.268864 5.361860 9.013068 25 6 0 1.328576 5.934694 8.171801 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182929 9.292712 1.975279 28 6 0 1.296073 9.724360 0.662989 29 6 0 0.330582 10.509362 0.053114 30 6 0 -0.787955 10.870533 0.796548 31 6 0 -0.899098 10.438700 2.107759 32 1 0 3.996884 11.854841 6.094978 33 1 0 0.828034 12.596919 3.501738 34 1 0 0.904314 7.985724 5.327958 35 1 0 -2.211716 8.974560 4.140769 36 1 0 -2.733748 7.069977 8.956134 37 1 0 -1.028747 6.770097 10.479519 38 1 0 0.624119 5.737108 11.975693 39 1 0 3.197476 4.971140 8.610937 40 1 0 1.519647 5.988886 7.105913 41 1 0 1.957310 8.680208 2.419940 42 1 0 0.453417 10.828093 -0.975812 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940594 11.085150 4.835922 45 1 0 -0.253850 10.109003 6.146637 46 1 0 -0.481156 6.499084 3.637251 47 1 0 -2.256667 6.513188 3.635038 48 1 0 -1.363542 7.424945 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912911 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439561 3.884171 5.596074 2.841722 0.000000 6 N 5.924573 5.184261 6.195290 3.083097 1.348469 7 N 7.625219 5.329485 5.637045 4.488346 2.190217 8 N 2.553774 5.260562 7.404808 2.760863 4.371716 9 N 9.343261 12.684795 13.144413 9.009738 10.158737 10 C 7.206046 5.845265 6.167892 4.057595 2.080651 11 C 6.591841 4.021883 5.238941 3.800831 1.344810 12 C 4.083761 3.010825 5.824291 2.419702 1.444407 13 C 4.031161 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437149 3.842579 15 C 3.712796 3.807189 5.595721 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331296 9.521315 4.976121 5.916610 18 C 2.540814 6.345488 8.773195 4.072118 5.333788 19 C 8.183771 11.568649 12.244541 7.975558 9.159459 20 C 3.979953 7.629225 9.471607 4.749109 6.043876 21 C 4.695789 8.720677 10.828830 6.073223 7.042176 22 C 6.069738 9.945691 11.625133 6.959505 7.950894 23 C 6.759701 10.211073 11.205370 6.762102 7.992373 24 C 6.292596 9.302087 9.900044 5.603879 7.127879 25 C 4.977781 7.982741 8.962382 4.465712 6.104559 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672514 29 C 7.833787 3.615124 2.350454 4.944658 5.146137 30 C 6.920193 2.342378 3.607361 4.795110 4.708986 31 C 5.599931 1.353007 4.065834 3.683851 3.679079 32 H 7.991430 6.920436 6.814187 4.782426 3.122707 33 H 6.776737 3.415740 5.039168 4.289012 2.135163 34 H 4.102361 4.776291 5.736519 0.976913 3.230747 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241665 10.601077 6.039941 6.840433 37 H 4.419720 8.732381 11.359595 6.576956 7.296774 38 H 6.766782 10.808856 12.674537 7.981873 8.802070 39 H 7.118224 9.741449 9.737815 5.790598 7.452529 40 H 4.921522 7.361550 7.951064 3.614036 5.602490 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867516 4.503007 2.594725 5.988896 6.115120 43 H 7.361156 2.554501 4.507395 5.764526 5.439577 44 H 4.149033 2.310303 6.145750 3.358953 2.072496 45 H 3.492315 3.839085 6.765769 2.721348 2.042558 46 H 4.205341 4.649291 5.472437 2.619522 5.173626 47 H 3.462985 4.387733 6.570565 3.938628 5.954221 48 H 4.608693 3.469751 4.877634 3.355594 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435521 6.424539 0.000000 9 N 9.170188 11.255088 7.627727 0.000000 10 C 1.320773 1.357193 5.728237 9.941767 0.000000 11 C 2.201628 1.321097 5.659489 11.329804 2.085210 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295076 4.407254 2.966600 10.004535 4.286284 14 C 4.605037 5.890389 2.475974 10.045155 5.722380 15 C 5.733293 6.923220 3.169512 10.357364 6.774983 16 C 4.705473 6.423628 1.304161 8.888376 5.976511 17 C 6.020394 8.031606 2.305366 7.756215 7.336379 18 C 5.232966 7.358985 1.377499 6.858757 6.538032 19 C 8.236753 10.379973 6.482613 1.162374 9.093452 20 C 5.620841 7.858197 2.461103 5.390008 6.842580 21 C 6.536820 8.789878 3.730625 4.829831 7.715242 22 C 7.260538 9.511159 4.874976 3.508204 8.330758 23 C 7.182171 9.390785 5.085882 2.591265 8.158216 24 C 6.356323 8.521747 4.248218 3.509325 7.333477 25 C 5.523163 7.716552 2.867581 4.831462 6.634489 26 C 4.024329 4.365370 4.423074 11.339434 4.652793 27 C 4.398167 4.471406 5.180077 11.507110 4.775489 28 C 5.483713 5.048000 6.529370 12.820889 5.623627 29 C 6.175308 5.506980 7.203680 13.910737 6.298100 30 C 5.915771 5.416882 6.684520 13.782180 6.205048 31 C 4.908986 4.866015 5.359353 12.562638 5.432090 32 H 2.100039 2.150098 6.347637 9.643290 1.081838 33 H 3.230380 2.148552 6.153840 12.274452 3.145358 34 H 3.243618 5.022906 1.912375 8.158651 4.380875 35 H 5.082663 6.126274 3.320697 10.941708 6.139024 36 H 6.889749 8.921486 3.349247 7.712521 8.190134 37 H 6.907888 9.116488 4.071841 5.633650 8.111480 38 H 8.093443 10.325543 5.833743 3.490123 9.132540 39 H 6.614139 8.664918 4.888205 3.492588 7.469802 40 H 5.108836 7.195022 2.520203 5.646025 6.196401 41 H 4.187982 4.537505 4.923210 10.699314 4.577850 42 H 7.122972 6.232862 8.277095 14.912512 7.123492 43 H 6.712334 6.088890 7.445593 14.694867 6.974667 44 H 3.258281 3.957380 4.081748 10.967681 4.116032 45 H 2.516950 4.185357 2.759491 9.211192 3.746535 46 H 5.632343 6.953073 2.986132 9.629652 6.658041 47 H 6.632448 7.913469 3.468438 10.538475 7.736459 48 H 6.078354 6.931871 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377469 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881589 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205935 4.782494 4.812228 3.912268 4.669656 18 C 6.666152 4.379544 4.264950 3.667700 4.343324 19 C 10.368325 8.960325 8.921263 8.914421 9.256570 20 C 7.381185 5.359472 5.277397 4.930074 5.474199 21 C 8.374787 6.405168 6.524083 6.142541 6.763531 22 C 9.253507 7.483947 7.589941 7.340131 7.878868 23 C 9.250494 7.671626 7.622059 7.537870 7.927690 24 C 8.360714 6.825221 6.589780 6.593716 6.867648 25 C 7.383568 5.626607 5.334364 5.232071 5.558017 26 C 3.298785 2.514297 1.523581 2.534667 2.995187 27 C 3.717958 3.581827 2.532475 3.619810 3.661774 28 C 4.380910 4.722031 3.806855 4.766993 4.654947 29 C 4.687506 5.081115 4.350621 5.121825 5.094378 30 C 4.356184 4.392498 3.848308 4.420306 4.635639 31 C 3.665463 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581295 4.861189 5.902146 34 H 4.384370 2.658529 1.921933 2.474184 3.066785 35 H 4.903006 2.737002 2.167597 1.093569 2.154115 36 H 8.124982 5.740446 5.871525 4.948571 5.669224 37 H 8.621298 6.561078 6.817583 6.309308 7.040852 38 H 10.093633 8.347047 8.552866 8.271604 8.857407 39 H 8.607035 7.280620 6.930214 7.069580 7.210337 40 H 6.829479 5.136060 4.615342 4.607084 4.786752 41 H 4.007853 3.822479 2.724038 3.860047 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004190 5.073351 4.697584 5.095393 5.348919 44 H 2.722158 1.091281 2.188260 2.812208 4.222798 45 H 3.300485 1.091433 2.176446 2.731492 4.174656 46 H 6.063072 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862253 4.237132 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719587 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540807 4.942046 3.762360 2.451475 2.423657 25 C 4.157666 3.762229 2.485144 3.717012 1.401678 26 C 3.860750 6.240825 5.750403 10.284736 6.757687 27 C 4.868815 7.231235 6.547115 10.517686 7.363236 28 C 6.123174 8.523829 7.899755 11.852437 8.742906 29 C 6.573631 8.983750 8.546845 12.902637 9.541018 30 C 5.868764 8.213547 7.959214 12.722955 9.089299 31 C 4.527305 6.851780 6.606901 11.482587 7.761150 32 H 6.761407 7.935462 7.048831 8.888742 7.142693 33 H 5.722138 7.618937 7.213450 11.283127 8.076523 34 H 2.428648 4.176598 3.161360 7.096288 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603722 2.939026 37 H 4.826108 2.738010 2.728278 4.581733 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183021 5.881490 4.632037 2.674445 3.407197 40 H 3.778872 4.033081 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752883 6.897270 42 H 7.638075 10.050684 9.623495 13.920344 10.611524 43 H 6.514260 8.774735 8.661641 13.617505 9.866465 44 H 3.378929 5.135180 5.003130 9.874841 6.123333 45 H 2.552587 3.919479 3.531074 8.120779 4.475379 46 H 2.763941 4.792926 4.183514 8.565963 5.078977 47 H 2.689586 4.480683 4.392893 9.428872 5.578475 48 H 3.434301 5.703899 5.399618 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414655 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072264 9.025012 7.915847 6.705369 27 C 8.696268 9.603526 9.356629 8.133961 7.049424 28 C 10.079053 10.986578 10.715482 9.471090 8.410998 29 C 10.840770 11.847945 11.703195 10.513538 9.372122 30 C 10.323609 11.430700 11.448784 10.353782 9.123407 31 C 8.969941 10.100830 10.180204 9.137482 7.875354 32 H 7.923960 8.372040 8.095510 7.325306 6.817713 33 H 9.097254 10.060744 10.115164 9.208519 8.151397 34 H 5.105016 5.998741 5.843249 4.725113 3.531879 35 H 6.800754 8.070037 8.397787 7.540987 6.166334 36 H 2.928449 4.248962 5.272055 5.286495 4.290282 37 H 1.085068 2.132769 3.388582 3.873997 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873616 39 H 3.873899 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873221 3.393914 2.142831 1.084233 41 H 8.247964 9.040574 8.662401 7.387681 6.404456 42 H 11.918147 12.914314 12.740728 11.530536 10.411056 43 H 11.054317 12.213613 12.314747 11.265682 10.002686 44 H 7.090118 8.247330 8.556994 7.778509 6.542508 45 H 5.418966 6.518308 6.813467 6.092280 4.902062 46 H 6.434172 7.420876 7.299968 6.144533 4.914856 47 H 6.773760 7.929638 8.085243 7.122442 5.811268 48 H 7.826411 8.928562 8.928056 7.816276 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623576 5.608455 6.429606 7.194179 7.206726 33 H 3.141612 3.657022 4.065605 4.061817 3.593032 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294925 8.307421 9.594866 10.024133 9.209189 37 H 8.336189 9.142057 10.511742 11.159741 10.518150 38 H 10.051619 10.628399 12.013617 12.845562 12.382216 39 H 8.137918 8.171067 9.454011 10.589019 10.571243 40 H 5.884096 6.111633 7.450841 8.461121 8.304432 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321333 3.651806 4.733623 5.439420 5.222383 47 H 4.004461 4.723491 5.636192 5.957637 5.403757 48 H 2.662980 3.187355 3.924481 4.233588 3.846572 31 32 33 34 35 31 C 0.000000 32 H 6.471013 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012223 4.960244 0.000000 35 H 2.828393 7.117701 4.771784 3.478054 0.000000 36 H 7.849489 8.739711 8.543056 5.218980 5.204583 37 H 9.141216 8.386644 9.278412 5.634986 6.814604 38 H 11.036362 9.131540 10.904426 7.023331 8.939188 39 H 9.432256 7.372547 9.480014 5.012411 8.078931 40 H 7.115667 6.447335 7.558737 2.743560 5.624002 41 H 3.368800 5.267264 4.217366 3.169807 4.519809 42 H 3.389592 7.975365 4.828823 6.929638 6.059532 43 H 2.135645 7.996759 4.100764 6.553034 4.571489 44 H 2.804014 5.153284 2.682077 3.640361 2.559996 45 H 4.103362 4.595580 3.788890 2.553409 3.023857 46 H 4.246716 7.401176 6.238263 2.643504 3.062083 47 H 4.425519 8.584373 6.822384 3.876356 2.513192 48 H 3.063956 7.871544 5.722877 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306005 0.000000 38 H 4.708455 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762713 4.299514 4.957834 2.473058 0.000000 41 H 8.204919 8.804651 10.087203 7.322817 5.421542 42 H 11.087155 12.242906 13.917211 11.564580 9.479929 43 H 9.721106 11.165577 13.133852 11.535442 9.225534 44 H 6.026040 7.104762 9.056832 8.291892 6.097340 45 H 4.824815 5.524729 7.339086 6.661986 4.587033 46 H 5.804361 6.869493 8.445819 6.372166 4.036723 47 H 5.371376 6.958499 8.858203 7.542225 5.155813 48 H 6.700593 8.106206 9.917880 8.081834 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982107 4.526423 0.000000 45 H 4.562779 7.193511 6.081255 1.772697 0.000000 46 H 3.490739 6.394849 6.057787 4.762342 4.402296 47 H 4.891833 6.871892 5.983861 4.906832 4.821752 48 H 3.550199 5.130736 4.544285 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304981 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827629534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000035 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2071 1016. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000033 0.000000181 0.000000050 2 9 0.000000284 0.000000798 0.000000474 3 9 0.000000001 0.000000736 0.000000087 4 8 0.000000037 0.000000117 -0.000000150 5 7 0.000000382 -0.000000210 0.000000598 6 7 0.000000179 -0.000000116 0.000000418 7 7 0.000000805 -0.000000129 0.000000723 8 7 -0.000000114 -0.000000072 -0.000000334 9 7 -0.000000472 -0.000001669 -0.000000925 10 6 0.000000410 -0.000000455 0.000000470 11 6 0.000000373 -0.000000016 0.000000731 12 6 0.000000336 0.000000159 0.000000309 13 6 0.000000009 0.000000399 0.000000061 14 6 -0.000000055 0.000000297 -0.000000040 15 6 -0.000000232 0.000000662 -0.000000196 16 6 -0.000000124 0.000000203 0.000000063 17 6 -0.000000201 -0.000000111 -0.000000157 18 6 -0.000000136 -0.000000193 -0.000000324 19 6 -0.000000447 -0.000001381 -0.000000820 20 6 -0.000000174 -0.000000593 -0.000000436 21 6 -0.000000168 -0.000000817 -0.000000303 22 6 -0.000000175 -0.000001143 -0.000000564 23 6 -0.000000301 -0.000001171 -0.000000639 24 6 -0.000000339 -0.000000916 -0.000000490 25 6 -0.000000293 -0.000000621 -0.000000526 26 6 0.000000080 0.000000522 0.000000213 27 6 -0.000000002 0.000000528 0.000000161 28 6 0.000000014 0.000000778 0.000000192 29 6 0.000000185 0.000000997 0.000000361 30 6 0.000000187 0.000001022 0.000000515 31 6 0.000000155 0.000000789 0.000000380 32 1 0.000000461 -0.000000611 0.000000521 33 1 0.000000477 0.000000345 0.000000680 34 1 -0.000000087 -0.000000165 0.000000070 35 1 0.000000034 0.000000602 0.000000148 36 1 -0.000000157 -0.000000242 -0.000000201 37 1 -0.000000147 -0.000000781 -0.000000287 38 1 -0.000000243 -0.000001272 -0.000000555 39 1 -0.000000419 -0.000000947 -0.000000737 40 1 -0.000000284 -0.000000452 -0.000000512 41 1 -0.000000059 0.000000342 -0.000000006 42 1 0.000000158 0.000001184 0.000000422 43 1 0.000000285 0.000001213 0.000000582 44 1 0.000000335 0.000000311 0.000000549 45 1 0.000000268 -0.000000062 0.000000269 46 1 -0.000000320 0.000000461 -0.000000359 47 1 -0.000000315 0.000000694 -0.000000317 48 1 -0.000000221 0.000000808 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000055 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 3.64D-11 DEPred=-2.27D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00311 0.00328 0.00408 0.00749 Eigenvalues --- 0.00952 0.00954 0.01082 0.01400 0.01641 Eigenvalues --- 0.01806 0.01916 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02251 0.02262 0.02273 0.02294 0.02404 Eigenvalues --- 0.02455 0.02499 0.03181 0.04573 0.04733 Eigenvalues --- 0.04866 0.05025 0.05459 0.05545 0.05595 Eigenvalues --- 0.05741 0.05930 0.06538 0.06732 0.07190 Eigenvalues --- 0.07413 0.08531 0.08588 0.09787 0.12714 Eigenvalues --- 0.15024 0.15495 0.15737 0.15888 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16025 0.16049 0.16163 0.16896 0.18285 Eigenvalues --- 0.18958 0.19393 0.20683 0.21905 0.22139 Eigenvalues --- 0.22222 0.22910 0.23129 0.23453 0.23896 Eigenvalues --- 0.24356 0.24586 0.24847 0.24924 0.25031 Eigenvalues --- 0.25137 0.25266 0.25756 0.26170 0.26830 Eigenvalues --- 0.27563 0.28723 0.29526 0.29835 0.30731 Eigenvalues --- 0.32389 0.33368 0.34456 0.34505 0.34547 Eigenvalues --- 0.34690 0.34714 0.34819 0.35138 0.35344 Eigenvalues --- 0.35419 0.35460 0.35479 0.35495 0.35508 Eigenvalues --- 0.35663 0.35937 0.35976 0.36505 0.36843 Eigenvalues --- 0.39867 0.40651 0.41079 0.41969 0.42436 Eigenvalues --- 0.42962 0.44269 0.45506 0.45806 0.46735 Eigenvalues --- 0.46848 0.46979 0.47493 0.47713 0.47879 Eigenvalues --- 0.48112 0.48446 0.49176 0.51100 0.52104 Eigenvalues --- 0.52556 0.53976 0.54408 0.56619 0.59575 Eigenvalues --- 0.62626 0.68160 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.98447407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90885954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000035 0.000004 NO Predicted change in Energy=-2.518549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366903 -0.039972 4 8 0 1.081470 8.427451 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117568 10.929024 5.949320 7 7 0 2.699242 12.613260 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042220 11.800591 5.589000 11 6 0 1.476800 12.202157 4.271311 12 6 0 -0.110677 10.433589 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183719 7.277525 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438858 8.679763 21 6 0 -0.114992 6.362610 10.059539 22 6 0 0.815609 5.789127 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268893 5.361923 9.013073 25 6 0 1.328602 5.934754 8.171808 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724346 0.662983 29 6 0 0.330572 10.509349 0.053107 30 6 0 -0.787961 10.870528 0.796543 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996884 11.854826 6.095015 33 1 0 0.828091 12.596881 3.501698 34 1 0 0.904309 7.985732 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028794 6.769995 10.479511 38 1 0 0.624077 5.737012 11.975679 39 1 0 3.197526 4.971248 8.610947 40 1 0 1.519692 5.988987 7.105926 41 1 0 1.957299 8.680198 2.419937 42 1 0 0.453406 10.828075 -0.975820 43 1 0 -1.575999 11.482667 0.371977 44 1 0 -0.940587 11.085167 4.835913 45 1 0 -0.253855 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635049 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596081 2.841713 0.000000 6 N 5.924566 5.184269 6.195327 3.083105 1.348469 7 N 7.625229 5.329504 5.637040 4.488321 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009734 10.158725 10 C 7.206044 5.845279 6.167923 4.057588 2.080651 11 C 6.591858 4.021899 5.238920 3.800803 1.344810 12 C 4.083773 3.010824 5.824293 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842578 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568651 12.244533 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749109 6.043874 21 C 4.695788 8.720700 10.828842 6.073240 7.042213 22 C 6.069737 9.945710 11.625142 6.959518 7.950923 23 C 6.759702 10.211076 11.205363 6.762100 7.992365 24 C 6.292599 9.302074 9.900021 5.603858 7.127832 25 C 4.977784 7.982726 8.962358 4.465689 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920452 6.814232 4.782424 3.122707 33 H 6.776765 3.415757 5.039113 4.288975 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840443 37 H 4.419718 8.732421 11.359621 6.576987 7.296844 38 H 6.766780 10.808884 12.674555 7.981895 8.802120 39 H 7.118227 9.741423 9.737776 5.790563 7.452453 40 H 4.921527 7.361519 7.951023 3.613986 5.602401 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072498 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472426 2.619525 5.173622 47 H 3.462974 4.387732 6.570558 3.938630 5.954220 48 H 4.608687 3.469746 4.877629 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424523 0.000000 9 N 9.170168 11.255051 7.627727 0.000000 10 C 1.320773 1.357193 5.728220 9.941731 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369463 10.036998 3.469098 13 C 3.295085 4.407247 2.966601 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733300 6.923210 3.169513 10.357365 6.774983 16 C 4.705465 6.423622 1.304161 8.888377 5.976502 17 C 6.020386 8.031611 2.305366 7.756217 7.336373 18 C 5.232955 7.358978 1.377499 6.858758 6.538018 19 C 8.236733 10.379939 6.482613 1.162374 9.093418 20 C 5.620827 7.858182 2.461103 5.390009 6.842560 21 C 6.536846 8.789910 3.730631 4.829831 7.715267 22 C 7.260558 9.511180 4.874980 3.508204 8.330774 23 C 7.182154 9.390756 5.085882 2.591265 8.158185 24 C 6.356265 8.521670 4.248214 3.509325 7.333400 25 C 5.523102 7.716477 2.867576 4.831462 6.634412 26 C 4.024349 4.365370 4.423073 11.339432 4.652808 27 C 4.398198 4.471400 5.180075 11.507105 4.775510 28 C 5.483747 5.048001 6.529367 12.820882 5.623656 29 C 6.175339 5.506992 7.203678 13.910732 6.298130 30 C 5.915795 5.416900 6.684520 13.782178 6.205074 31 C 4.909005 4.866028 5.359354 12.562637 5.432110 32 H 2.100039 2.150098 6.347617 9.643243 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022882 1.912372 8.158649 4.380863 35 H 5.082662 6.126279 3.320697 10.941708 6.139025 36 H 6.889740 8.921495 3.349247 7.712526 8.190128 37 H 6.907948 9.116563 4.071851 5.633648 8.111544 38 H 8.093485 10.325593 5.833749 3.490123 9.132583 39 H 6.614050 8.664798 4.888198 3.492589 7.469685 40 H 5.108734 7.194900 2.520193 5.646024 6.196280 41 H 4.188013 4.537489 4.923206 10.699307 4.577867 42 H 7.123005 6.232876 8.277093 14.912507 7.123525 43 H 6.712355 6.088914 7.445594 14.694865 6.974694 44 H 3.258276 3.957387 4.081758 10.967689 4.116032 45 H 2.516940 4.185358 2.759495 9.211200 3.746530 46 H 5.632351 6.953056 2.986135 9.629654 6.658038 47 H 6.632450 7.913462 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669649 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960329 8.921263 8.914422 9.256571 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374825 6.405208 6.524104 6.142547 6.763524 22 C 9.253535 7.483980 7.589958 7.340136 7.878862 23 C 9.250477 7.671632 7.622060 7.537870 7.927691 24 C 8.360653 6.825198 6.589763 6.593712 6.867655 25 C 7.383507 5.626581 5.334344 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661768 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108361 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902127 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125000 5.740461 5.871530 4.948571 5.669216 37 H 8.621376 6.561145 6.817619 6.309320 7.040841 38 H 10.093687 8.347096 8.552892 8.271611 8.857398 39 H 8.606938 7.280576 6.930184 7.069572 7.210349 40 H 6.829375 5.136002 4.615301 4.607073 4.786769 41 H 4.007824 3.822480 2.724038 3.860045 3.813593 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501450 3.716056 1.402290 22 C 5.975420 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935448 7.048811 8.888697 7.142665 33 H 5.722141 7.618961 7.213457 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897266 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135203 5.003147 9.874849 6.123349 45 H 2.552588 3.919493 3.531086 8.120788 4.475391 46 H 2.763941 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480673 4.392888 9.428872 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072279 9.025011 7.915828 6.705349 27 C 8.696283 9.603538 9.356625 8.133939 7.049402 28 C 10.079068 10.986589 10.715478 9.471068 8.410976 29 C 10.840786 11.847958 11.703192 10.513518 9.372101 30 C 10.323628 11.430716 11.448783 10.353765 9.123389 31 C 8.969961 10.100847 10.180204 9.137465 7.875337 32 H 7.923977 8.372048 8.095470 7.325217 6.817628 33 H 9.097298 10.060777 10.115151 9.208463 8.151342 34 H 5.105031 5.998753 5.843248 4.725095 3.531856 35 H 6.800762 8.070043 8.397787 7.540982 6.166328 36 H 2.928441 4.248958 5.272061 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387658 6.404432 42 H 11.918163 12.914327 12.740725 11.530516 10.411036 43 H 11.054337 12.213630 12.314748 11.265666 10.002670 44 H 7.090164 8.247369 8.557005 7.778493 6.542490 45 H 5.419012 6.518346 6.813477 6.092261 4.902039 46 H 6.434163 7.420869 7.299969 6.144544 4.914868 47 H 6.773742 7.929623 8.085242 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608486 6.429646 7.194219 7.206759 33 H 3.141582 3.656973 4.065557 4.061784 3.593018 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209194 37 H 8.336223 9.142087 10.511772 11.159773 10.518185 38 H 10.051643 10.628420 12.013638 12.845586 12.382242 39 H 8.137886 8.171031 9.453974 10.588985 10.571211 40 H 5.884056 6.111590 7.450801 8.461083 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662977 3.187352 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960216 0.000000 35 H 2.828394 7.117701 4.771792 3.478053 0.000000 36 H 7.849494 8.739696 8.543086 5.218980 5.204583 37 H 9.141252 8.386700 9.278496 5.635013 6.814618 38 H 11.036388 9.131576 10.904485 7.023350 8.939197 39 H 9.432226 7.372416 9.479922 5.012380 8.078922 40 H 7.115632 6.447207 7.558640 2.743510 5.623991 41 H 3.368800 5.267292 4.217312 3.169806 4.519809 42 H 3.389592 7.975410 4.828791 6.929637 6.059533 43 H 2.135646 7.996792 4.100765 6.553033 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595572 3.788899 2.553412 3.023849 46 H 4.246711 7.401177 6.238234 2.643507 3.062083 47 H 4.425517 8.584372 6.822372 3.876357 2.513193 48 H 3.063950 7.871555 5.722854 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804678 10.087221 7.322778 5.421495 42 H 11.087156 12.242938 13.917234 11.564546 9.479893 43 H 9.721111 11.165614 13.133879 11.535412 9.225502 44 H 6.026064 7.104835 9.056887 8.291855 6.097293 45 H 4.824830 5.524802 7.339140 6.661948 4.586978 46 H 5.804354 6.869480 8.445808 6.372183 4.036748 47 H 5.371363 6.958470 8.858180 7.542250 5.155848 48 H 6.700586 8.106199 9.917873 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762346 4.402297 47 H 4.891828 6.871886 5.983858 4.906838 4.821749 48 H 3.550197 5.130730 4.544279 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830114344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000037 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2372 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1634 131. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000145 0.000000205 -0.000000017 2 9 0.000000252 0.000000808 0.000000454 3 9 -0.000000011 0.000000756 0.000000091 4 8 -0.000000029 0.000000091 -0.000000213 5 7 0.000000334 0.000000130 0.000000352 6 7 0.000000462 -0.000000379 0.000000557 7 7 0.000000295 -0.000000106 0.000000554 8 7 -0.000000274 -0.000000009 -0.000000180 9 7 -0.000000450 -0.000001658 -0.000000910 10 6 0.000000438 -0.000000580 0.000000592 11 6 0.000000480 0.000000085 0.000000722 12 6 0.000000371 -0.000000010 0.000000318 13 6 0.000000150 0.000000426 0.000000175 14 6 -0.000000034 0.000000369 0.000000022 15 6 -0.000000254 0.000000580 -0.000000198 16 6 0.000000018 0.000000160 -0.000000126 17 6 -0.000000022 -0.000000048 -0.000000279 18 6 -0.000000122 -0.000000436 -0.000000051 19 6 -0.000000296 -0.000001539 -0.000000687 20 6 -0.000000229 -0.000000531 -0.000000372 21 6 -0.000000194 -0.000000775 -0.000000552 22 6 -0.000000184 -0.000001073 -0.000000543 23 6 -0.000000419 -0.000001091 -0.000000617 24 6 -0.000000431 -0.000000899 -0.000000755 25 6 -0.000000276 -0.000000668 -0.000000446 26 6 0.000000148 0.000000523 0.000000198 27 6 0.000000062 0.000000511 0.000000103 28 6 -0.000000004 0.000000755 0.000000253 29 6 0.000000179 0.000001021 0.000000335 30 6 0.000000211 0.000001016 0.000000475 31 6 0.000000098 0.000000856 0.000000356 32 1 0.000000505 -0.000000602 0.000000544 33 1 0.000000559 0.000000290 0.000000815 34 1 -0.000000128 -0.000000087 0.000000039 35 1 0.000000037 0.000000623 0.000000146 36 1 -0.000000075 -0.000000254 -0.000000161 37 1 -0.000000121 -0.000000722 -0.000000291 38 1 -0.000000210 -0.000001253 -0.000000513 39 1 -0.000000409 -0.000000996 -0.000000702 40 1 -0.000000326 -0.000000485 -0.000000500 41 1 -0.000000068 0.000000364 -0.000000006 42 1 0.000000167 0.000001178 0.000000435 43 1 0.000000273 0.000001212 0.000000603 44 1 0.000000342 0.000000285 0.000000465 45 1 0.000000203 0.000000005 0.000000368 46 1 -0.000000320 0.000000470 -0.000000365 47 1 -0.000000332 0.000000677 -0.000000324 48 1 -0.000000220 0.000000804 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001658 RMS 0.000000511 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 0.000000046 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= -1.05D-11 DEPred=-2.52D-11 R= 4.15D-01 Trust test= 4.15D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00294 0.00326 0.00405 0.00759 Eigenvalues --- 0.00951 0.00959 0.01086 0.01396 0.01641 Eigenvalues --- 0.01805 0.01917 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02251 0.02261 0.02273 0.02294 0.02408 Eigenvalues --- 0.02454 0.02500 0.03189 0.04574 0.04738 Eigenvalues --- 0.04906 0.05021 0.05457 0.05543 0.05598 Eigenvalues --- 0.05716 0.05945 0.06564 0.06736 0.07189 Eigenvalues --- 0.07419 0.08535 0.08597 0.09795 0.12707 Eigenvalues --- 0.14978 0.15497 0.15786 0.15893 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16025 0.16049 0.16161 0.16890 0.18328 Eigenvalues --- 0.18985 0.19395 0.20688 0.21925 0.22205 Eigenvalues --- 0.22237 0.22920 0.23135 0.23460 0.23892 Eigenvalues --- 0.24353 0.24578 0.24845 0.24928 0.25034 Eigenvalues --- 0.25137 0.25266 0.25755 0.26212 0.26800 Eigenvalues --- 0.27552 0.28724 0.29524 0.29815 0.30717 Eigenvalues --- 0.32381 0.33359 0.34457 0.34505 0.34548 Eigenvalues --- 0.34691 0.34724 0.34819 0.35139 0.35345 Eigenvalues --- 0.35419 0.35459 0.35480 0.35495 0.35509 Eigenvalues --- 0.35663 0.35931 0.35976 0.36508 0.36863 Eigenvalues --- 0.39868 0.40662 0.41116 0.41975 0.42437 Eigenvalues --- 0.42963 0.44304 0.45507 0.45861 0.46726 Eigenvalues --- 0.46845 0.46980 0.47508 0.47698 0.47947 Eigenvalues --- 0.48111 0.48450 0.49177 0.51175 0.52087 Eigenvalues --- 0.52534 0.53973 0.54424 0.56603 0.59583 Eigenvalues --- 0.62583 0.68199 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.22533912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94155038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 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2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 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0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000024 0.000004 NO Predicted change in Energy=-1.183654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382603 9.366918 -0.039967 4 8 0 1.081474 8.427445 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117576 10.929020 5.949303 7 7 0 2.699216 12.613284 4.557544 8 7 0 -0.488849 7.381083 6.490148 9 7 0 3.764177 4.213628 11.972958 10 6 0 3.042216 11.800600 5.588985 11 6 0 1.476774 12.202175 4.271324 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193675 4.182002 14 6 0 -1.352208 8.341256 4.377537 15 6 0 -1.363533 7.116939 3.455191 16 6 0 -1.474792 7.893210 5.807156 17 6 0 -2.183717 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979993 4.694073 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114976 6.362647 10.059543 22 6 0 0.815623 5.789162 10.909372 23 6 0 2.015261 5.284079 10.388635 24 6 0 2.268873 5.361881 9.013069 25 6 0 1.328584 5.934713 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292710 1.975278 28 6 0 1.296070 9.724356 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996885 11.854835 6.094988 33 1 0 0.828051 12.596907 3.501726 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974564 4.140772 36 1 0 -2.733749 7.069975 8.956133 37 1 0 -1.028762 6.770064 10.479516 38 1 0 0.624105 5.737078 11.975689 39 1 0 3.197492 4.971176 8.610941 40 1 0 1.519661 5.988918 7.105917 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940591 11.085155 4.835920 45 1 0 -0.253851 10.109007 6.146636 46 1 0 -0.481159 6.499087 3.637251 47 1 0 -2.256670 6.513192 3.635041 48 1 0 -1.363547 7.424948 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439564 3.884174 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195301 3.083099 1.348469 7 N 7.625223 5.329491 5.637042 4.488338 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371714 9 N 9.343262 12.684794 13.144410 9.009736 10.158732 10 C 7.206046 5.845269 6.167900 4.057593 2.080651 11 C 6.591847 4.021888 5.238934 3.800823 1.344810 12 C 4.083766 3.010825 5.824291 2.419701 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712794 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521314 4.976121 5.916612 18 C 2.540814 6.345489 8.773195 4.072117 5.333788 19 C 8.183771 11.568649 12.244539 7.975557 9.159454 20 C 3.979953 7.629226 9.471606 4.749109 6.043875 21 C 4.695788 8.720684 10.828834 6.073228 7.042187 22 C 6.069738 9.945697 11.625136 6.959509 7.950902 23 C 6.759701 10.211073 11.205367 6.762101 7.992369 24 C 6.292597 9.302083 9.900037 5.603872 7.127863 25 C 4.977782 7.982735 8.962374 4.465704 6.104542 26 C 5.259926 2.372855 3.623704 2.356658 3.012483 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146140 30 C 6.920194 2.342378 3.607361 4.795110 4.708989 31 C 5.599933 1.353007 4.065834 3.683851 3.679082 32 H 7.991429 6.920441 6.814199 4.782425 3.122707 33 H 6.776746 3.415745 5.039152 4.289001 2.135163 34 H 4.102361 4.776291 5.736520 0.976913 3.230745 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241667 10.601077 6.039941 6.840436 37 H 4.419719 8.732393 11.359603 6.576965 7.296796 38 H 6.766781 10.808864 12.674543 7.981880 8.802085 39 H 7.118225 9.741441 9.737803 5.790586 7.452504 40 H 4.921523 7.361540 7.951051 3.614019 5.602461 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115123 43 H 7.361158 2.554501 4.507395 5.764526 5.439581 44 H 4.149041 2.310303 6.145749 3.358953 2.072496 45 H 3.492318 3.839084 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472433 2.619523 5.173625 47 H 3.462981 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424534 0.000000 9 N 9.170180 11.255076 7.627727 0.000000 10 C 1.320773 1.357194 5.728232 9.941755 0.000000 11 C 2.201628 1.321097 5.659486 11.329796 2.085211 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923216 3.169512 10.357364 6.774982 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031608 2.305366 7.756215 7.336378 18 C 5.232963 7.358983 1.377499 6.858758 6.538028 19 C 8.236745 10.379962 6.482613 1.162374 9.093441 20 C 5.620836 7.858192 2.461103 5.390008 6.842574 21 C 6.536828 8.789888 3.730627 4.829831 7.715250 22 C 7.260544 9.511166 4.874977 3.508204 8.330763 23 C 7.182165 9.390775 5.085882 2.591265 8.158206 24 C 6.356303 8.521722 4.248216 3.509325 7.333452 25 C 5.523143 7.716528 2.867580 4.831462 6.634464 26 C 4.024335 4.365369 4.423074 11.339433 4.652797 27 C 4.398176 4.471403 5.180077 11.507108 4.775495 28 C 5.483723 5.047999 6.529369 12.820886 5.623635 29 C 6.175317 5.506982 7.203679 13.910735 6.298108 30 C 5.915779 5.416887 6.684520 13.782179 6.205055 31 C 4.908992 4.866018 5.359353 12.562637 5.432096 32 H 2.100039 2.150098 6.347631 9.643274 1.081838 33 H 3.230380 2.148552 6.153837 12.274444 3.145358 34 H 3.243618 5.022899 1.912374 8.158650 4.380871 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889747 8.921489 3.349247 7.712522 8.190133 37 H 6.907907 9.116512 4.071844 5.633649 8.111501 38 H 8.093456 10.325558 5.833745 3.490123 9.132554 39 H 6.614109 8.664879 4.888203 3.492588 7.469763 40 H 5.108802 7.194983 2.520200 5.646025 6.196362 41 H 4.187991 4.537499 4.923209 10.699312 4.577854 42 H 7.122982 6.232865 8.277094 14.912510 7.123501 43 H 6.712341 6.088897 7.445593 14.694866 6.974675 44 H 3.258280 3.957381 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953067 2.986134 9.629653 6.658039 47 H 6.632449 7.913466 3.468438 10.538475 7.736458 48 H 6.078358 6.931868 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205939 4.782498 4.812230 3.912268 4.669654 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368318 8.960325 8.921263 8.914421 9.256570 20 C 7.381183 5.359474 5.277397 4.930074 5.474199 21 C 8.374798 6.405180 6.524089 6.142543 6.763529 22 C 9.253515 7.483957 7.589946 7.340132 7.878866 23 C 9.250488 7.671627 7.622059 7.537870 7.927691 24 C 8.360694 6.825212 6.589774 6.593714 6.867650 25 C 7.383548 5.626598 5.334357 5.232070 5.558020 26 C 3.298782 2.514297 1.523581 2.534667 2.995186 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356185 4.392498 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211916 6.626286 7.625633 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384362 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124988 5.740451 5.871527 4.948571 5.669221 37 H 8.621322 6.561099 6.817594 6.309311 7.040848 38 H 10.093650 8.347062 8.552874 8.271606 8.857404 39 H 8.607003 7.280605 6.930204 7.069578 7.210341 40 H 6.829445 5.136041 4.615328 4.607080 4.786758 41 H 4.007844 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004194 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063066 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762361 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742905 29 C 6.573631 8.983750 8.546845 12.902636 9.541018 30 C 5.868764 8.213548 7.959215 12.722954 9.089300 31 C 4.527305 6.851782 6.606902 11.482586 7.761150 32 H 6.761403 7.935459 7.048825 8.888728 7.142684 33 H 5.722138 7.618944 7.213451 11.283120 8.076523 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752881 6.897269 42 H 7.638074 10.050684 9.623495 13.920342 10.611524 43 H 6.514260 8.774737 8.661642 13.617504 9.866466 44 H 3.378933 5.135187 5.003135 9.874842 6.123337 45 H 2.552588 3.919484 3.531077 8.120780 4.475382 46 H 2.763942 4.792925 4.183514 8.565963 5.078977 47 H 2.689585 4.480680 4.392892 9.428872 5.578474 48 H 3.434301 5.703897 5.399617 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072268 9.025012 7.915840 6.705362 27 C 8.696273 9.603530 9.356628 8.133954 7.049417 28 C 10.079058 10.986581 10.715481 9.471083 8.410991 29 C 10.840775 11.847949 11.703194 10.513532 9.372115 30 C 10.323615 11.430704 11.448783 10.353776 9.123401 31 C 8.969947 10.100835 10.180203 9.137476 7.875349 32 H 7.923966 8.372043 8.095497 7.325277 6.817685 33 H 9.097267 10.060753 10.115159 9.208500 8.151379 34 H 5.105020 5.998744 5.843248 4.725106 3.531871 35 H 6.800757 8.070038 8.397787 7.540985 6.166332 36 H 2.928446 4.248960 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040577 8.662399 7.387673 6.404448 42 H 11.918152 12.914318 12.740727 11.530530 10.411049 43 H 11.054323 12.213618 12.314747 11.265677 10.002681 44 H 7.090131 8.247342 8.556997 7.778503 6.542501 45 H 5.418980 6.518319 6.813469 6.092273 4.902054 46 H 6.434169 7.420874 7.299969 6.144537 4.914860 47 H 6.773754 7.929634 8.085243 7.122447 5.811273 48 H 7.826410 8.928560 8.928057 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608463 6.429617 7.194190 7.206736 33 H 3.141603 3.657007 4.065591 4.061807 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336200 9.142066 10.511752 11.159751 10.518161 38 H 10.051626 10.628406 12.013623 12.845569 12.382224 39 H 8.137908 8.171056 9.453999 10.589008 10.571232 40 H 5.884083 6.111619 7.450828 8.461109 8.304421 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012220 4.960235 0.000000 35 H 2.828393 7.117701 4.771786 3.478053 0.000000 36 H 7.849490 8.739707 8.543065 5.218979 5.204583 37 H 9.141227 8.386663 9.278438 5.634994 6.814608 38 H 11.036370 9.131552 10.904444 7.023336 8.939191 39 H 9.432246 7.372504 9.479985 5.012401 8.078928 40 H 7.115656 6.447294 7.558706 2.743544 5.623999 41 H 3.368800 5.267271 4.217349 3.169807 4.519809 42 H 3.389592 7.975377 4.828814 6.929638 6.059532 43 H 2.135645 7.996769 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640362 2.559997 45 H 4.103362 4.595578 3.788892 2.553409 3.023854 46 H 4.246714 7.401175 6.238254 2.643505 3.062083 47 H 4.425519 8.584372 6.822380 3.876356 2.513193 48 H 3.063954 7.871547 5.722870 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305997 0.000000 38 H 4.708451 2.457146 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762718 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804659 10.087209 7.322804 5.421527 42 H 11.087155 12.242916 13.917218 11.564569 9.479918 43 H 9.721107 11.165588 13.133860 11.535432 9.225524 44 H 6.026048 7.104784 9.056848 8.291879 6.097324 45 H 4.824820 5.524751 7.339102 6.661973 4.587015 46 H 5.804359 6.869489 8.445816 6.372172 4.036731 47 H 5.371372 6.958490 8.858195 7.542233 5.155825 48 H 6.700590 8.106204 9.917878 8.081837 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490737 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821752 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828774061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000026 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3630 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2792 367. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000026 0.000000188 0.000000040 2 9 0.000000248 0.000000817 0.000000492 3 9 -0.000000015 0.000000740 0.000000108 4 8 0.000000009 0.000000078 -0.000000058 5 7 0.000000260 -0.000000213 0.000000565 6 7 0.000000293 -0.000000215 0.000000402 7 7 0.000000754 -0.000000209 0.000000823 8 7 -0.000000065 -0.000000094 -0.000000305 9 7 -0.000000457 -0.000001676 -0.000000906 10 6 0.000000450 -0.000000307 0.000000430 11 6 0.000000497 0.000000058 0.000000683 12 6 0.000000262 0.000000156 0.000000343 13 6 0.000000013 0.000000313 0.000000105 14 6 -0.000000056 0.000000388 -0.000000017 15 6 -0.000000239 0.000000641 -0.000000210 16 6 -0.000000116 0.000000205 -0.000000024 17 6 -0.000000208 -0.000000135 -0.000000150 18 6 -0.000000191 -0.000000194 -0.000000270 19 6 -0.000000410 -0.000001410 -0.000000798 20 6 -0.000000184 -0.000000596 -0.000000396 21 6 -0.000000199 -0.000000804 -0.000000325 22 6 -0.000000241 -0.000001110 -0.000000535 23 6 -0.000000282 -0.000001181 -0.000000622 24 6 -0.000000318 -0.000000926 -0.000000560 25 6 -0.000000297 -0.000000615 -0.000000548 26 6 0.000000071 0.000000540 0.000000221 27 6 0.000000015 0.000000532 0.000000129 28 6 0.000000027 0.000000785 0.000000177 29 6 0.000000160 0.000000993 0.000000386 30 6 0.000000219 0.000001017 0.000000470 31 6 0.000000188 0.000000785 0.000000376 32 1 0.000000424 -0.000000628 0.000000511 33 1 0.000000461 0.000000328 0.000000680 34 1 -0.000000070 -0.000000093 -0.000000062 35 1 0.000000032 0.000000598 0.000000145 36 1 -0.000000126 -0.000000228 -0.000000223 37 1 -0.000000122 -0.000000771 -0.000000295 38 1 -0.000000238 -0.000001262 -0.000000534 39 1 -0.000000406 -0.000000965 -0.000000742 40 1 -0.000000295 -0.000000456 -0.000000510 41 1 -0.000000047 0.000000336 -0.000000003 42 1 0.000000158 0.000001183 0.000000430 43 1 0.000000285 0.000001211 0.000000593 44 1 0.000000332 0.000000308 0.000000528 45 1 0.000000249 -0.000000065 0.000000295 46 1 -0.000000316 0.000000451 -0.000000355 47 1 -0.000000313 0.000000701 -0.000000312 48 1 -0.000000223 0.000000804 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001676 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000036 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= 7.73D-12 DEPred=-1.18D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00308 0.00326 0.00406 0.00749 Eigenvalues --- 0.00952 0.00953 0.01087 0.01398 0.01642 Eigenvalues --- 0.01806 0.01917 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02251 0.02262 0.02273 0.02294 0.02404 Eigenvalues --- 0.02454 0.02500 0.03183 0.04574 0.04737 Eigenvalues --- 0.04868 0.05025 0.05461 0.05544 0.05596 Eigenvalues --- 0.05741 0.05931 0.06546 0.06734 0.07198 Eigenvalues --- 0.07415 0.08532 0.08596 0.09790 0.12716 Eigenvalues --- 0.15016 0.15498 0.15756 0.15889 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16025 0.16049 0.16161 0.16899 0.18282 Eigenvalues --- 0.18967 0.19402 0.20704 0.21906 0.22153 Eigenvalues --- 0.22216 0.22915 0.23126 0.23456 0.23893 Eigenvalues --- 0.24359 0.24591 0.24848 0.24925 0.25032 Eigenvalues --- 0.25141 0.25273 0.25756 0.26185 0.26826 Eigenvalues --- 0.27569 0.28734 0.29528 0.29838 0.30727 Eigenvalues --- 0.32398 0.33362 0.34455 0.34506 0.34546 Eigenvalues --- 0.34691 0.34709 0.34818 0.35147 0.35345 Eigenvalues --- 0.35419 0.35459 0.35480 0.35496 0.35510 Eigenvalues --- 0.35663 0.35943 0.35976 0.36507 0.36846 Eigenvalues --- 0.39869 0.40654 0.41077 0.41962 0.42439 Eigenvalues --- 0.42963 0.44287 0.45506 0.45832 0.46733 Eigenvalues --- 0.46844 0.46981 0.47495 0.47708 0.47903 Eigenvalues --- 0.48113 0.48471 0.49176 0.51115 0.52090 Eigenvalues --- 0.52532 0.53974 0.54408 0.56615 0.59581 Eigenvalues --- 0.62631 0.68170 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.44194444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92136364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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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 0.000023 0.000004 NO Predicted change in Energy=-1.041174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112732 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949319 7 7 0 2.699240 12.613261 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042221 11.800590 5.588999 11 6 0 1.476798 12.202158 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183720 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679763 21 6 0 -0.114992 6.362612 10.059539 22 6 0 0.815609 5.789129 10.909366 23 6 0 2.015265 5.284084 10.388634 24 6 0 2.268892 5.361922 9.013073 25 6 0 1.328601 5.934752 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996885 11.854825 6.095012 33 1 0 0.828088 12.596883 3.501700 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974572 4.140777 36 1 0 -2.733753 7.069972 8.956134 37 1 0 -1.028792 6.769998 10.479511 38 1 0 0.624079 5.737016 11.975680 39 1 0 3.197525 4.971246 8.610947 40 1 0 1.519691 5.988984 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253855 10.109017 6.146633 46 1 0 -0.481168 6.499092 3.637253 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596080 2.841713 0.000000 6 N 5.924568 5.184269 6.195325 3.083105 1.348469 7 N 7.625230 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343263 12.684795 13.144404 9.009734 10.158724 10 C 7.206045 5.845279 6.167920 4.057588 2.080651 11 C 6.591858 4.021898 5.238921 3.800805 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975555 9.159447 20 C 3.979954 7.629230 9.471603 4.749108 6.043873 21 C 4.695788 8.720699 10.828842 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302074 9.900021 5.603858 7.127833 25 C 4.977784 7.982726 8.962359 4.465689 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920451 6.814228 4.782424 3.122707 33 H 6.776764 3.415756 5.039116 4.288977 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840443 37 H 4.419718 8.732419 11.359620 6.576985 7.296842 38 H 6.766780 10.808883 12.674555 7.981894 8.802118 39 H 7.118227 9.741424 9.737777 5.790564 7.452455 40 H 4.921527 7.361520 7.951024 3.613987 5.602403 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255051 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941731 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236733 10.379939 6.482613 1.162374 9.093418 20 C 5.620828 7.858182 2.461103 5.390009 6.842561 21 C 6.536845 8.789909 3.730630 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182153 9.390756 5.085882 2.591265 8.158186 24 C 6.356265 8.521672 4.248214 3.509325 7.333401 25 C 5.523103 7.716479 2.867576 4.831462 6.634414 26 C 4.024348 4.365370 4.423073 11.339431 4.652807 27 C 4.398196 4.471399 5.180075 11.507105 4.775508 28 C 5.483745 5.048000 6.529367 12.820882 5.623653 29 C 6.175337 5.506990 7.203678 13.910732 6.298128 30 C 5.915794 5.416898 6.684520 13.782178 6.205073 31 C 4.909004 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347617 9.643243 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889741 8.921496 3.349247 7.712526 8.190129 37 H 6.907946 9.116560 4.071851 5.633648 8.111542 38 H 8.093484 10.325591 5.833749 3.490123 9.132582 39 H 6.614052 8.664801 4.888199 3.492589 7.469688 40 H 5.108736 7.194904 2.520193 5.646024 6.196283 41 H 4.188011 4.537488 4.923207 10.699307 4.577865 42 H 7.123003 6.232875 8.277093 14.912506 7.123523 43 H 6.712354 6.088912 7.445594 14.694865 6.974693 44 H 3.258277 3.957386 4.081758 10.967688 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632350 6.953056 2.986135 9.629655 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078366 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812232 3.912267 4.669650 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960328 8.921263 8.914421 9.256571 20 C 7.381179 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405206 6.524103 6.142547 6.763524 22 C 9.253533 7.483979 7.589957 7.340135 7.878862 23 C 9.250477 7.671631 7.622059 7.537870 7.927691 24 C 8.360654 6.825198 6.589763 6.593712 6.867655 25 C 7.383509 5.626581 5.334344 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125000 5.740461 5.871530 4.948571 5.669217 37 H 8.621373 6.561142 6.817618 6.309320 7.040841 38 H 10.093685 8.347094 8.552890 8.271611 8.857398 39 H 8.606940 7.280576 6.930185 7.069572 7.210349 40 H 6.829378 5.136003 4.615302 4.607074 4.786769 41 H 4.007825 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935449 7.048812 8.888698 7.142666 33 H 5.722140 7.618960 7.213456 11.283109 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135203 5.003147 9.874848 6.123348 45 H 2.552588 3.919493 3.531085 8.120787 4.475391 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915829 6.705350 27 C 8.696282 9.603537 9.356625 8.133940 7.049402 28 C 10.079067 10.986589 10.715478 9.471069 8.410977 29 C 10.840786 11.847958 11.703192 10.513519 9.372102 30 C 10.323627 11.430715 11.448783 10.353765 9.123390 31 C 8.969960 10.100846 10.180204 9.137466 7.875337 32 H 7.923976 8.372048 8.095471 7.325219 6.817630 33 H 9.097296 10.060775 10.115151 9.208464 8.151344 34 H 5.105030 5.998752 5.843247 4.725095 3.531856 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387658 6.404432 42 H 11.918162 12.914326 12.740724 11.530516 10.411036 43 H 11.054336 12.213629 12.314748 11.265666 10.002670 44 H 7.090162 8.247367 8.557004 7.778493 6.542490 45 H 5.419010 6.518345 6.813476 6.092261 4.902039 46 H 6.434164 7.420869 7.299970 6.144544 4.914868 47 H 6.773742 7.929624 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429643 7.194216 7.206757 33 H 3.141584 3.656976 4.065559 4.061786 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209194 37 H 8.336222 9.142086 10.511771 11.159772 10.518184 38 H 10.051642 10.628420 12.013637 12.845585 12.382241 39 H 8.137886 8.171032 9.453975 10.588986 10.571212 40 H 5.884057 6.111591 7.450802 8.461084 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957633 5.403754 48 H 2.662977 3.187352 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739697 8.543085 5.218980 5.204583 37 H 9.141251 8.386699 9.278493 5.635012 6.814618 38 H 11.036387 9.131575 10.904482 7.023349 8.939197 39 H 9.432227 7.372419 9.479925 5.012381 8.078922 40 H 7.115633 6.447210 7.558643 2.743511 5.623991 41 H 3.368800 5.267289 4.217314 3.169806 4.519809 42 H 3.389592 7.975406 4.828793 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722855 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322779 5.421497 42 H 11.087156 12.242937 13.917233 11.564547 9.479893 43 H 9.721111 11.165613 13.133878 11.535413 9.225503 44 H 6.026064 7.104832 9.056885 8.291856 6.097294 45 H 4.824830 5.524799 7.339138 6.661948 4.586979 46 H 5.804354 6.869481 8.445809 6.372183 4.036748 47 H 5.371364 6.958471 8.858181 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830154433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000024 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1281. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000083 0.000000208 -0.000000018 2 9 0.000000248 0.000000809 0.000000468 3 9 -0.000000018 0.000000755 0.000000103 4 8 -0.000000025 0.000000084 -0.000000159 5 7 0.000000327 0.000000103 0.000000345 6 7 0.000000454 -0.000000431 0.000000561 7 7 0.000000321 -0.000000176 0.000000650 8 7 -0.000000167 -0.000000040 -0.000000200 9 7 -0.000000384 -0.000001704 -0.000000846 10 6 0.000000471 -0.000000451 0.000000516 11 6 0.000000504 0.000000138 0.000000680 12 6 0.000000304 0.000000037 0.000000331 13 6 0.000000116 0.000000356 0.000000169 14 6 -0.000000028 0.000000391 0.000000020 15 6 -0.000000257 0.000000585 -0.000000206 16 6 -0.000000082 0.000000190 -0.000000140 17 6 -0.000000067 -0.000000066 -0.000000268 18 6 -0.000000170 -0.000000395 -0.000000052 19 6 -0.000000600 -0.000001341 -0.000000964 20 6 -0.000000211 -0.000000543 -0.000000386 21 6 -0.000000182 -0.000000789 -0.000000449 22 6 -0.000000046 -0.000001137 -0.000000585 23 6 -0.000000294 -0.000001167 -0.000000547 24 6 -0.000000426 -0.000000931 -0.000000542 25 6 -0.000000231 -0.000000689 -0.000000457 26 6 0.000000126 0.000000537 0.000000206 27 6 0.000000064 0.000000517 0.000000097 28 6 0.000000013 0.000000762 0.000000230 29 6 0.000000167 0.000001014 0.000000358 30 6 0.000000225 0.000001016 0.000000458 31 6 0.000000117 0.000000841 0.000000363 32 1 0.000000492 -0.000000623 0.000000547 33 1 0.000000542 0.000000284 0.000000812 34 1 -0.000000118 -0.000000069 -0.000000016 35 1 0.000000035 0.000000616 0.000000146 36 1 -0.000000083 -0.000000243 -0.000000172 37 1 -0.000000124 -0.000000710 -0.000000292 38 1 -0.000000224 -0.000001225 -0.000000546 39 1 -0.000000449 -0.000000990 -0.000000727 40 1 -0.000000332 -0.000000491 -0.000000517 41 1 -0.000000064 0.000000357 -0.000000005 42 1 0.000000164 0.000001180 0.000000435 43 1 0.000000276 0.000001210 0.000000604 44 1 0.000000345 0.000000282 0.000000477 45 1 0.000000215 -0.000000016 0.000000362 46 1 -0.000000316 0.000000462 -0.000000361 47 1 -0.000000324 0.000000686 -0.000000320 48 1 -0.000000220 0.000000805 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000510 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 0.000000051 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= -1.00D-11 DEPred=-1.04D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00291 0.00327 0.00406 0.00764 Eigenvalues --- 0.00950 0.00962 0.01084 0.01397 0.01642 Eigenvalues --- 0.01805 0.01918 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02192 Eigenvalues --- 0.02201 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02253 0.02261 0.02273 0.02294 0.02410 Eigenvalues --- 0.02453 0.02500 0.03190 0.04574 0.04738 Eigenvalues --- 0.04923 0.05023 0.05456 0.05542 0.05598 Eigenvalues --- 0.05717 0.05960 0.06585 0.06738 0.07197 Eigenvalues --- 0.07419 0.08533 0.08595 0.09798 0.12704 Eigenvalues --- 0.14963 0.15495 0.15789 0.15889 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16025 0.16050 0.16155 0.16893 0.18356 Eigenvalues --- 0.18979 0.19396 0.20667 0.21933 0.22201 Eigenvalues --- 0.22279 0.22924 0.23129 0.23467 0.23889 Eigenvalues --- 0.24352 0.24588 0.24845 0.24925 0.25034 Eigenvalues --- 0.25140 0.25275 0.25755 0.26219 0.26794 Eigenvalues --- 0.27546 0.28735 0.29528 0.29807 0.30717 Eigenvalues --- 0.32394 0.33355 0.34456 0.34506 0.34547 Eigenvalues --- 0.34692 0.34724 0.34817 0.35145 0.35346 Eigenvalues --- 0.35419 0.35457 0.35480 0.35496 0.35511 Eigenvalues --- 0.35663 0.35938 0.35976 0.36506 0.36867 Eigenvalues --- 0.39895 0.40657 0.41002 0.41936 0.42443 Eigenvalues --- 0.42960 0.44309 0.45503 0.45937 0.46739 Eigenvalues --- 0.46855 0.46979 0.47500 0.47700 0.47946 Eigenvalues --- 0.48112 0.48464 0.49178 0.51179 0.52072 Eigenvalues --- 0.52547 0.53977 0.54417 0.56605 0.59569 Eigenvalues --- 0.62559 0.68197 1.26456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.01050520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93772116D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -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 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.143910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.975538 6.693350 2 9 0 -1.999295 10.813145 2.800568 3 9 0 2.382607 9.366924 -0.039965 4 8 0 1.081475 8.427444 4.474812 5 7 0 1.112723 11.201111 5.092208 6 7 0 2.117578 10.929019 5.949296 7 7 0 2.699204 12.613295 4.557547 8 7 0 -0.488848 7.381080 6.490146 9 7 0 3.764174 4.213624 11.972959 10 6 0 3.042212 11.800606 5.588980 11 6 0 1.476763 12.202183 4.271329 12 6 0 -0.110677 10.433578 5.114465 13 6 0 -0.055617 9.193673 4.182002 14 6 0 -1.352207 8.341253 4.377536 15 6 0 -1.363530 7.116936 3.455189 16 6 0 -1.474791 7.893207 5.807155 17 6 0 -2.183716 7.277527 8.049445 18 6 0 -0.864188 7.032598 7.768889 19 6 0 2.979990 4.694069 11.262085 20 6 0 0.123380 6.438854 8.679762 21 6 0 -0.114969 6.362662 10.059545 22 6 0 0.815630 5.789177 10.909374 23 6 0 2.015259 5.284077 10.388636 24 6 0 2.268865 5.361862 9.013068 25 6 0 1.328577 5.934695 8.171801 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182929 9.292712 1.975279 28 6 0 1.296073 9.724360 0.662989 29 6 0 0.330582 10.509362 0.053114 30 6 0 -0.787955 10.870532 0.796548 31 6 0 -0.899098 10.438700 2.107759 32 1 0 3.996884 11.854841 6.094978 33 1 0 0.828035 12.596918 3.501737 34 1 0 0.904314 7.985724 5.327958 35 1 0 -2.211716 8.974560 4.140770 36 1 0 -2.733748 7.069977 8.956134 37 1 0 -1.028748 6.770095 10.479519 38 1 0 0.624118 5.737107 11.975693 39 1 0 3.197477 4.971143 8.610938 40 1 0 1.519648 5.988888 7.105914 41 1 0 1.957309 8.680208 2.419940 42 1 0 0.453417 10.828092 -0.975812 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940594 11.085150 4.835922 45 1 0 -0.253850 10.109004 6.146637 46 1 0 -0.481156 6.499084 3.637251 47 1 0 -2.256667 6.513188 3.635038 48 1 0 -1.363542 7.424945 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912911 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439561 3.884171 5.596074 2.841722 0.000000 6 N 5.924573 5.184261 6.195290 3.083097 1.348469 7 N 7.625219 5.329485 5.637044 4.488345 2.190217 8 N 2.553774 5.260561 7.404808 2.760863 4.371716 9 N 9.343261 12.684794 13.144412 9.009737 10.158736 10 C 7.206046 5.845265 6.167893 4.057595 2.080651 11 C 6.591841 4.021883 5.238941 3.800831 1.344810 12 C 4.083762 3.010825 5.824291 2.419702 1.444407 13 C 4.031161 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712796 3.807189 5.595720 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331296 9.521315 4.976121 5.916610 18 C 2.540814 6.345488 8.773195 4.072118 5.333788 19 C 8.183770 11.568649 12.244540 7.975557 9.159458 20 C 3.979953 7.629225 9.471607 4.749109 6.043876 21 C 4.695789 8.720678 10.828831 6.073223 7.042177 22 C 6.069738 9.945692 11.625133 6.959505 7.950894 23 C 6.759701 10.211073 11.205369 6.762102 7.992373 24 C 6.292596 9.302087 9.900043 5.603878 7.127878 25 C 4.977781 7.982740 8.962381 4.465712 6.104558 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672514 29 C 7.833787 3.615124 2.350454 4.944658 5.146137 30 C 6.920193 2.342378 3.607361 4.795110 4.708986 31 C 5.599932 1.353007 4.065834 3.683851 3.679079 32 H 7.991430 6.920436 6.814187 4.782426 3.122707 33 H 6.776737 3.415740 5.039167 4.289012 2.135163 34 H 4.102362 4.776291 5.736519 0.976913 3.230747 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241665 10.601077 6.039941 6.840434 37 H 4.419720 8.732382 11.359595 6.576956 7.296775 38 H 6.766782 10.808856 12.674537 7.981873 8.802071 39 H 7.118224 9.741449 9.737814 5.790597 7.452527 40 H 4.921522 7.361550 7.951063 3.614035 5.602488 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867516 4.503007 2.594725 5.988896 6.115120 43 H 7.361156 2.554501 4.507395 5.764526 5.439577 44 H 4.149034 2.310303 6.145750 3.358953 2.072496 45 H 3.492315 3.839085 6.765769 2.721348 2.042558 46 H 4.205341 4.649291 5.472436 2.619522 5.173626 47 H 3.462985 4.387733 6.570565 3.938628 5.954221 48 H 4.608693 3.469751 4.877634 3.355594 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435521 6.424539 0.000000 9 N 9.170186 11.255087 7.627726 0.000000 10 C 1.320773 1.357193 5.728237 9.941766 0.000000 11 C 2.201628 1.321097 5.659489 11.329803 2.085210 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295076 4.407254 2.966600 10.004534 4.286284 14 C 4.605037 5.890388 2.475974 10.045154 5.722380 15 C 5.733293 6.923219 3.169512 10.357363 6.774982 16 C 4.705473 6.423628 1.304161 8.888376 5.976511 17 C 6.020394 8.031606 2.305366 7.756214 7.336379 18 C 5.232966 7.358985 1.377499 6.858757 6.538032 19 C 8.236751 10.379972 6.482612 1.162374 9.093451 20 C 5.620840 7.858197 2.461103 5.390007 6.842580 21 C 6.536820 8.789879 3.730626 4.829831 7.715243 22 C 7.260538 9.511159 4.874976 3.508203 8.330758 23 C 7.182171 9.390784 5.085882 2.591264 8.158215 24 C 6.356321 8.521746 4.248217 3.509324 7.333476 25 C 5.523162 7.716551 2.867581 4.831462 6.634487 26 C 4.024329 4.365370 4.423074 11.339433 4.652793 27 C 4.398168 4.471406 5.180077 11.507109 4.775489 28 C 5.483714 5.048000 6.529370 12.820887 5.623627 29 C 6.175308 5.506980 7.203680 13.910736 6.298100 30 C 5.915772 5.416882 6.684520 13.782179 6.205048 31 C 4.908987 4.866015 5.359353 12.562637 5.432091 32 H 2.100039 2.150098 6.347637 9.643288 1.081838 33 H 3.230380 2.148552 6.153839 12.274450 3.145358 34 H 3.243618 5.022906 1.912375 8.158650 4.380875 35 H 5.082663 6.126274 3.320697 10.941708 6.139024 36 H 6.889749 8.921486 3.349247 7.712520 8.190134 37 H 6.907889 9.116490 4.071841 5.633649 8.111482 38 H 8.093444 10.325544 5.833743 3.490123 9.132541 39 H 6.614137 8.664915 4.888205 3.492588 7.469799 40 H 5.108833 7.195020 2.520203 5.646024 6.196399 41 H 4.187982 4.537505 4.923210 10.699313 4.577850 42 H 7.122973 6.232862 8.277095 14.912511 7.123492 43 H 6.712334 6.088890 7.445593 14.694866 6.974667 44 H 3.258281 3.957380 4.081749 10.967680 4.116032 45 H 2.516950 4.185357 2.759491 9.211191 3.746535 46 H 5.632343 6.953072 2.986132 9.629651 6.658040 47 H 6.632448 7.913469 3.468438 10.538474 7.736459 48 H 6.078354 6.931871 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377469 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881589 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205936 4.782494 4.812228 3.912268 4.669655 18 C 6.666152 4.379544 4.264950 3.667700 4.343324 19 C 10.368324 8.960324 8.921262 8.914421 9.256569 20 C 7.381185 5.359472 5.277397 4.930074 5.474199 21 C 8.374787 6.405169 6.524083 6.142541 6.763531 22 C 9.253507 7.483948 7.589941 7.340131 7.878867 23 C 9.250493 7.671626 7.622059 7.537870 7.927690 24 C 8.360713 6.825220 6.589779 6.593716 6.867648 25 C 7.383566 5.626606 5.334363 5.232071 5.558017 26 C 3.298785 2.514297 1.523581 2.534667 2.995187 27 C 3.717957 3.581827 2.532475 3.619810 3.661773 28 C 4.380910 4.722031 3.806855 4.766993 4.654947 29 C 4.687506 5.081115 4.350621 5.121825 5.094377 30 C 4.356184 4.392498 3.848308 4.420306 4.635639 31 C 3.665463 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581295 4.861189 5.902146 34 H 4.384369 2.658529 1.921933 2.474184 3.066785 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124983 5.740447 5.871525 4.948571 5.669223 37 H 8.621299 6.561080 6.817583 6.309308 7.040852 38 H 10.093634 8.347048 8.552866 8.271604 8.857407 39 H 8.607033 7.280618 6.930213 7.069580 7.210337 40 H 6.829477 5.136059 4.615341 4.607083 4.786752 41 H 4.007852 3.822479 2.724038 3.860047 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004191 5.073351 4.697584 5.095393 5.348919 44 H 2.722158 1.091281 2.188260 2.812208 4.222798 45 H 3.300485 1.091433 2.176446 2.731492 4.174656 46 H 6.063072 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862253 4.237132 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227634 0.000000 21 C 4.719587 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798744 24 C 5.540807 4.942046 3.762360 2.451474 2.423657 25 C 4.157666 3.762229 2.485145 3.717011 1.401678 26 C 3.860750 6.240825 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517685 7.363235 28 C 6.123174 8.523829 7.899755 11.852436 8.742906 29 C 6.573631 8.983750 8.546845 12.902636 9.541018 30 C 5.868764 8.213547 7.959214 12.722954 9.089299 31 C 4.527305 6.851780 6.606901 11.482586 7.761150 32 H 6.761407 7.935462 7.048831 8.888741 7.142692 33 H 5.722138 7.618938 7.213450 11.283126 8.076523 34 H 2.428648 4.176598 3.161360 7.096287 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603722 2.939026 37 H 4.826108 2.738010 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673442 3.406809 39 H 6.183021 5.881490 4.632037 2.674445 3.407197 40 H 3.778871 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752882 6.897270 42 H 7.638075 10.050684 9.623495 13.920343 10.611524 43 H 6.514260 8.774735 8.661641 13.617504 9.866465 44 H 3.378929 5.135180 5.003130 9.874840 6.123333 45 H 2.552587 3.919480 3.531074 8.120778 4.475379 46 H 2.763941 4.792926 4.183514 8.565962 5.078977 47 H 2.689586 4.480683 4.392893 9.428871 5.578475 48 H 3.434301 5.703899 5.399618 10.234304 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072264 9.025012 7.915846 6.705368 27 C 8.696268 9.603526 9.356628 8.133960 7.049423 28 C 10.079053 10.986578 10.715482 9.471089 8.410997 29 C 10.840770 11.847945 11.703194 10.513537 9.372121 30 C 10.323610 11.430700 11.448783 10.353782 9.123407 31 C 8.969941 10.100831 10.180203 9.137481 7.875354 32 H 7.923960 8.372040 8.095509 7.325304 6.817711 33 H 9.097255 10.060744 10.115163 9.208517 8.151396 34 H 5.105016 5.998741 5.843249 4.725112 3.531878 35 H 6.800755 8.070037 8.397787 7.540987 6.166333 36 H 2.928449 4.248962 5.272056 5.286495 4.290282 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247965 9.040574 8.662400 7.387680 6.404455 42 H 11.918147 12.914314 12.740728 11.530535 10.411055 43 H 11.054318 12.213613 12.314747 11.265682 10.002686 44 H 7.090119 8.247331 8.556994 7.778509 6.542508 45 H 5.418967 6.518309 6.813466 6.092279 4.902062 46 H 6.434172 7.420875 7.299968 6.144533 4.914856 47 H 6.773759 7.929638 8.085242 7.122443 5.811269 48 H 7.826411 8.928561 8.928056 7.816276 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623576 5.608455 6.429606 7.194179 7.206727 33 H 3.141611 3.657021 4.065605 4.061817 3.593032 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294925 8.307421 9.594866 10.024133 9.209189 37 H 8.336190 9.142057 10.511743 11.159741 10.518151 38 H 10.051619 10.628399 12.013617 12.845563 12.382217 39 H 8.137917 8.171066 9.454010 10.589018 10.571242 40 H 5.884095 6.111632 7.450840 8.461120 8.304431 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321333 3.651806 4.733623 5.439420 5.222383 47 H 4.004461 4.723491 5.636192 5.957637 5.403757 48 H 2.662980 3.187355 3.924481 4.233588 3.846571 31 32 33 34 35 31 C 0.000000 32 H 6.471013 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012223 4.960243 0.000000 35 H 2.828393 7.117701 4.771784 3.478054 0.000000 36 H 7.849489 8.739711 8.543057 5.218980 5.204583 37 H 9.141217 8.386645 9.278413 5.634986 6.814604 38 H 11.036362 9.131540 10.904427 7.023331 8.939188 39 H 9.432255 7.372544 9.480012 5.012410 8.078931 40 H 7.115666 6.447333 7.558735 2.743559 5.624002 41 H 3.368800 5.267264 4.217365 3.169807 4.519809 42 H 3.389592 7.975365 4.828823 6.929638 6.059532 43 H 2.135645 7.996760 4.100764 6.553034 4.571489 44 H 2.804014 5.153284 2.682077 3.640361 2.559996 45 H 4.103362 4.595580 3.788890 2.553409 3.023856 46 H 4.246716 7.401175 6.238263 2.643504 3.062083 47 H 4.425519 8.584373 6.822384 3.876356 2.513193 48 H 3.063955 7.871544 5.722877 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306005 0.000000 38 H 4.708455 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762714 4.299514 4.957834 2.473057 0.000000 41 H 8.204919 8.804651 10.087203 7.322816 5.421540 42 H 11.087155 12.242907 13.917211 11.564579 9.479928 43 H 9.721106 11.165578 13.133852 11.535441 9.225534 44 H 6.026040 7.104763 9.056833 8.291891 6.097339 45 H 4.824816 5.524730 7.339087 6.661985 4.587032 46 H 5.804361 6.869493 8.445819 6.372166 4.036723 47 H 5.371375 6.958499 8.858202 7.542226 5.155814 48 H 6.700593 8.106206 9.917879 8.081834 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982107 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490739 6.394849 6.057786 4.762342 4.402296 47 H 4.891833 6.871892 5.983861 4.906832 4.821752 48 H 3.550199 5.130736 4.544285 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304981 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828116065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000034 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2868 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3050 2477. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000020 0.000000189 0.000000043 2 9 0.000000283 0.000000799 0.000000474 3 9 0.000000001 0.000000736 0.000000087 4 8 0.000000036 0.000000115 -0.000000137 5 7 0.000000386 -0.000000199 0.000000598 6 7 0.000000187 -0.000000128 0.000000417 7 7 0.000000796 -0.000000130 0.000000724 8 7 -0.000000115 -0.000000075 -0.000000301 9 7 -0.000000497 -0.000001654 -0.000000948 10 6 0.000000408 -0.000000451 0.000000473 11 6 0.000000377 -0.000000015 0.000000722 12 6 0.000000327 0.000000155 0.000000312 13 6 0.000000008 0.000000391 0.000000064 14 6 -0.000000051 0.000000311 -0.000000038 15 6 -0.000000235 0.000000657 -0.000000200 16 6 -0.000000122 0.000000193 0.000000064 17 6 -0.000000174 -0.000000117 -0.000000163 18 6 -0.000000127 -0.000000209 -0.000000318 19 6 -0.000000236 -0.000001510 -0.000000630 20 6 -0.000000189 -0.000000585 -0.000000442 21 6 -0.000000204 -0.000000796 -0.000000339 22 6 -0.000000328 -0.000001071 -0.000000523 23 6 -0.000000324 -0.000001158 -0.000000663 24 6 -0.000000331 -0.000000897 -0.000000662 25 6 -0.000000326 -0.000000598 -0.000000557 26 6 0.000000080 0.000000521 0.000000211 27 6 -0.000000000 0.000000529 0.000000158 28 6 0.000000014 0.000000778 0.000000195 29 6 0.000000182 0.000000997 0.000000360 30 6 0.000000188 0.000001023 0.000000513 31 6 0.000000156 0.000000791 0.000000381 32 1 0.000000462 -0.000000611 0.000000522 33 1 0.000000479 0.000000343 0.000000682 34 1 -0.000000091 -0.000000154 0.000000055 35 1 0.000000033 0.000000604 0.000000146 36 1 -0.000000152 -0.000000238 -0.000000206 37 1 -0.000000132 -0.000000787 -0.000000292 38 1 -0.000000242 -0.000001277 -0.000000522 39 1 -0.000000390 -0.000000961 -0.000000741 40 1 -0.000000286 -0.000000455 -0.000000494 41 1 -0.000000059 0.000000342 -0.000000007 42 1 0.000000157 0.000001185 0.000000422 43 1 0.000000285 0.000001213 0.000000583 44 1 0.000000334 0.000000310 0.000000548 45 1 0.000000268 -0.000000063 0.000000269 46 1 -0.000000320 0.000000460 -0.000000359 47 1 -0.000000316 0.000000693 -0.000000317 48 1 -0.000000222 0.000000806 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001654 RMS 0.000000510 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 0.000000052 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 1.64D-11 DEPred=-2.14D-11 R=-7.64D-01 Trust test=-7.64D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00311 0.00328 0.00408 0.00750 Eigenvalues --- 0.00951 0.00954 0.01079 0.01401 0.01642 Eigenvalues --- 0.01806 0.01917 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02253 0.02262 0.02273 0.02294 0.02404 Eigenvalues --- 0.02455 0.02500 0.03182 0.04573 0.04735 Eigenvalues --- 0.04868 0.05027 0.05463 0.05545 0.05595 Eigenvalues --- 0.05745 0.05934 0.06549 0.06733 0.07203 Eigenvalues --- 0.07414 0.08530 0.08590 0.09790 0.12719 Eigenvalues --- 0.15028 0.15497 0.15733 0.15890 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16025 0.16050 0.16161 0.16905 0.18296 Eigenvalues --- 0.18963 0.19403 0.20693 0.21909 0.22138 Eigenvalues --- 0.22223 0.22919 0.23126 0.23462 0.23894 Eigenvalues --- 0.24357 0.24589 0.24848 0.24923 0.25033 Eigenvalues --- 0.25143 0.25281 0.25756 0.26193 0.26833 Eigenvalues --- 0.27571 0.28751 0.29530 0.29842 0.30732 Eigenvalues --- 0.32401 0.33367 0.34456 0.34506 0.34546 Eigenvalues --- 0.34690 0.34707 0.34818 0.35157 0.35346 Eigenvalues --- 0.35419 0.35457 0.35480 0.35495 0.35512 Eigenvalues --- 0.35664 0.35948 0.35976 0.36499 0.36844 Eigenvalues --- 0.39882 0.40663 0.40994 0.41942 0.42440 Eigenvalues --- 0.42965 0.44270 0.45506 0.45834 0.46737 Eigenvalues --- 0.46853 0.46979 0.47493 0.47712 0.47903 Eigenvalues --- 0.48112 0.48477 0.49174 0.51074 0.52070 Eigenvalues --- 0.52540 0.53969 0.54403 0.56623 0.59581 Eigenvalues --- 0.62629 0.68164 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.51201991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90924360D-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 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 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0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 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D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11709 -0.00000 0.00000 -0.00000 -0.00000 -3.11709 D88 0.01522 -0.00000 0.00000 -0.00000 -0.00000 0.01521 D89 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00679 -0.00000 0.00000 -0.00000 -0.00000 0.00679 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D95 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13333 -0.00000 0.00000 0.00000 0.00000 -3.13333 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D101 -3.12630 -0.00000 0.00000 -0.00000 -0.00000 -3.12630 D102 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.389607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366903 -0.039972 4 8 0 1.081470 8.427451 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117568 10.929024 5.949320 7 7 0 2.699241 12.613260 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042220 11.800591 5.589000 11 6 0 1.476799 12.202157 4.271311 12 6 0 -0.110677 10.433589 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114992 6.362611 10.059539 22 6 0 0.815609 5.789127 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268893 5.361923 9.013073 25 6 0 1.328602 5.934753 8.171808 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724346 0.662983 29 6 0 0.330573 10.509349 0.053107 30 6 0 -0.787961 10.870528 0.796543 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996884 11.854826 6.095015 33 1 0 0.828091 12.596881 3.501698 34 1 0 0.904309 7.985732 5.327960 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028794 6.769996 10.479511 38 1 0 0.624078 5.737013 11.975679 39 1 0 3.197526 4.971248 8.610947 40 1 0 1.519692 5.988987 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453406 10.828076 -0.975820 43 1 0 -1.575999 11.482667 0.371977 44 1 0 -0.940587 11.085167 4.835913 45 1 0 -0.253855 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596081 2.841713 0.000000 6 N 5.924566 5.184269 6.195327 3.083105 1.348469 7 N 7.625229 5.329504 5.637040 4.488321 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009734 10.158725 10 C 7.206044 5.845279 6.167922 4.057588 2.080651 11 C 6.591858 4.021898 5.238920 3.800803 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568651 12.244533 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749108 6.043874 21 C 4.695788 8.720700 10.828842 6.073240 7.042213 22 C 6.069737 9.945710 11.625142 6.959518 7.950923 23 C 6.759702 10.211076 11.205363 6.762100 7.992365 24 C 6.292599 9.302074 9.900021 5.603858 7.127832 25 C 4.977784 7.982726 8.962359 4.465689 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920452 6.814231 4.782424 3.122707 33 H 6.776765 3.415757 5.039113 4.288975 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840443 37 H 4.419718 8.732421 11.359621 6.576986 7.296844 38 H 6.766780 10.808884 12.674555 7.981895 8.802120 39 H 7.118227 9.741423 9.737776 5.790563 7.452454 40 H 4.921527 7.361520 7.951023 3.613986 5.602401 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570558 3.938630 5.954220 48 H 4.608687 3.469746 4.877629 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424523 0.000000 9 N 9.170168 11.255051 7.627727 0.000000 10 C 1.320773 1.357193 5.728220 9.941731 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295085 4.407247 2.966601 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733300 6.923210 3.169513 10.357365 6.774983 16 C 4.705465 6.423622 1.304161 8.888377 5.976502 17 C 6.020386 8.031611 2.305366 7.756217 7.336372 18 C 5.232955 7.358978 1.377499 6.858758 6.538018 19 C 8.236733 10.379939 6.482613 1.162374 9.093418 20 C 5.620828 7.858182 2.461103 5.390008 6.842560 21 C 6.536846 8.789910 3.730631 4.829831 7.715267 22 C 7.260558 9.511180 4.874980 3.508203 8.330774 23 C 7.182154 9.390756 5.085882 2.591264 8.158186 24 C 6.356265 8.521670 4.248214 3.509325 7.333400 25 C 5.523103 7.716478 2.867576 4.831462 6.634413 26 C 4.024349 4.365370 4.423073 11.339432 4.652808 27 C 4.398197 4.471400 5.180075 11.507105 4.775510 28 C 5.483747 5.048001 6.529367 12.820882 5.623655 29 C 6.175338 5.506991 7.203678 13.910732 6.298130 30 C 5.915795 5.416899 6.684520 13.782178 6.205074 31 C 4.909005 4.866028 5.359354 12.562636 5.432110 32 H 2.100039 2.150098 6.347617 9.643243 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022882 1.912372 8.158649 4.380863 35 H 5.082662 6.126279 3.320697 10.941708 6.139025 36 H 6.889740 8.921495 3.349247 7.712526 8.190128 37 H 6.907947 9.116562 4.071851 5.633648 8.111543 38 H 8.093485 10.325592 5.833749 3.490123 9.132583 39 H 6.614051 8.664799 4.888198 3.492589 7.469686 40 H 5.108734 7.194901 2.520193 5.646024 6.196281 41 H 4.188013 4.537489 4.923206 10.699307 4.577867 42 H 7.123004 6.232876 8.277093 14.912507 7.123525 43 H 6.712355 6.088914 7.445594 14.694865 6.974694 44 H 3.258276 3.957387 4.081758 10.967688 4.116032 45 H 2.516940 4.185358 2.759495 9.211200 3.746530 46 H 5.632351 6.953056 2.986135 9.629654 6.658038 47 H 6.632450 7.913462 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812232 3.912267 4.669650 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960329 8.921263 8.914421 9.256571 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374825 6.405207 6.524103 6.142547 6.763524 22 C 9.253535 7.483980 7.589958 7.340136 7.878862 23 C 9.250477 7.671632 7.622060 7.537870 7.927691 24 C 8.360654 6.825198 6.589763 6.593712 6.867655 25 C 7.383508 5.626581 5.334344 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902127 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125000 5.740461 5.871529 4.948571 5.669216 37 H 8.621376 6.561144 6.817619 6.309320 7.040841 38 H 10.093687 8.347096 8.552891 8.271611 8.857398 39 H 8.606938 7.280576 6.930184 7.069572 7.210349 40 H 6.829375 5.136003 4.615301 4.607073 4.786769 41 H 4.007824 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501450 3.716056 1.402290 22 C 5.975420 4.403458 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935448 7.048811 8.888697 7.142665 33 H 5.722141 7.618961 7.213457 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778866 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135203 5.003147 9.874849 6.123348 45 H 2.552588 3.919493 3.531085 8.120788 4.475391 46 H 2.763941 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480673 4.392888 9.428872 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072279 9.025011 7.915829 6.705349 27 C 8.696283 9.603538 9.356625 8.133940 7.049402 28 C 10.079068 10.986589 10.715478 9.471068 8.410976 29 C 10.840786 11.847958 11.703192 10.513519 9.372102 30 C 10.323628 11.430715 11.448783 10.353765 9.123390 31 C 8.969961 10.100847 10.180204 9.137465 7.875337 32 H 7.923976 8.372048 8.095470 7.325217 6.817628 33 H 9.097297 10.060777 10.115151 9.208463 8.151343 34 H 5.105031 5.998753 5.843248 4.725095 3.531856 35 H 6.800762 8.070043 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272061 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387658 6.404432 42 H 11.918163 12.914327 12.740725 11.530516 10.411036 43 H 11.054337 12.213630 12.314748 11.265666 10.002670 44 H 7.090163 8.247369 8.557005 7.778493 6.542490 45 H 5.419011 6.518346 6.813477 6.092261 4.902039 46 H 6.434163 7.420869 7.299969 6.144544 4.914868 47 H 6.773742 7.929623 8.085242 7.122457 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608485 6.429645 7.194219 7.206759 33 H 3.141583 3.656974 4.065557 4.061784 3.593018 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336223 9.142086 10.511772 11.159773 10.518185 38 H 10.051643 10.628420 12.013637 12.845585 12.382242 39 H 8.137886 8.171031 9.453974 10.588985 10.571211 40 H 5.884057 6.111590 7.450801 8.461084 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662977 3.187352 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960216 0.000000 35 H 2.828394 7.117701 4.771792 3.478053 0.000000 36 H 7.849494 8.739696 8.543086 5.218980 5.204583 37 H 9.141252 8.386700 9.278496 5.635013 6.814618 38 H 11.036388 9.131576 10.904484 7.023350 8.939197 39 H 9.432226 7.372417 9.479923 5.012381 8.078922 40 H 7.115633 6.447208 7.558641 2.743511 5.623991 41 H 3.368800 5.267291 4.217312 3.169806 4.519809 42 H 3.389592 7.975409 4.828792 6.929637 6.059533 43 H 2.135646 7.996792 4.100765 6.553033 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595572 3.788899 2.553412 3.023849 46 H 4.246711 7.401176 6.238234 2.643507 3.062083 47 H 4.425517 8.584372 6.822372 3.876357 2.513193 48 H 3.063950 7.871555 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804678 10.087221 7.322778 5.421496 42 H 11.087156 12.242938 13.917233 11.564546 9.479893 43 H 9.721111 11.165614 13.133879 11.535412 9.225502 44 H 6.026064 7.104835 9.056886 8.291855 6.097293 45 H 4.824830 5.524801 7.339140 6.661948 4.586978 46 H 5.804354 6.869480 8.445808 6.372183 4.036748 47 H 5.371364 6.958470 8.858180 7.542249 5.155848 48 H 6.700586 8.106200 9.917873 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762346 4.402297 47 H 4.891828 6.871886 5.983858 4.906838 4.821749 48 H 3.550197 5.130730 4.544279 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830211408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000036 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000142 0.000000204 -0.000000017 2 9 0.000000251 0.000000808 0.000000455 3 9 -0.000000012 0.000000755 0.000000092 4 8 -0.000000029 0.000000089 -0.000000212 5 7 0.000000332 0.000000123 0.000000352 6 7 0.000000458 -0.000000377 0.000000551 7 7 0.000000302 -0.000000108 0.000000559 8 7 -0.000000269 -0.000000016 -0.000000192 9 7 -0.000000447 -0.000001660 -0.000000907 10 6 0.000000441 -0.000000573 0.000000592 11 6 0.000000481 0.000000085 0.000000724 12 6 0.000000367 -0.000000002 0.000000320 13 6 0.000000146 0.000000423 0.000000174 14 6 -0.000000036 0.000000370 0.000000018 15 6 -0.000000252 0.000000582 -0.000000198 16 6 0.000000019 0.000000166 -0.000000125 17 6 -0.000000034 -0.000000051 -0.000000273 18 6 -0.000000125 -0.000000421 -0.000000057 19 6 -0.000000366 -0.000001496 -0.000000751 20 6 -0.000000228 -0.000000533 -0.000000374 21 6 -0.000000179 -0.000000784 -0.000000527 22 6 -0.000000118 -0.000001103 -0.000000571 23 6 -0.000000413 -0.000001093 -0.000000615 24 6 -0.000000443 -0.000000903 -0.000000674 25 6 -0.000000259 -0.000000680 -0.000000437 26 6 0.000000146 0.000000524 0.000000202 27 6 0.000000060 0.000000511 0.000000105 28 6 -0.000000002 0.000000755 0.000000249 29 6 0.000000178 0.000001022 0.000000337 30 6 0.000000212 0.000001016 0.000000473 31 6 0.000000101 0.000000853 0.000000356 32 1 0.000000504 -0.000000603 0.000000544 33 1 0.000000557 0.000000289 0.000000812 34 1 -0.000000123 -0.000000090 0.000000036 35 1 0.000000035 0.000000621 0.000000147 36 1 -0.000000078 -0.000000255 -0.000000159 37 1 -0.000000127 -0.000000720 -0.000000289 38 1 -0.000000214 -0.000001250 -0.000000522 39 1 -0.000000416 -0.000000991 -0.000000706 40 1 -0.000000325 -0.000000482 -0.000000507 41 1 -0.000000067 0.000000363 -0.000000006 42 1 0.000000166 0.000001178 0.000000435 43 1 0.000000274 0.000001211 0.000000603 44 1 0.000000342 0.000000285 0.000000467 45 1 0.000000203 0.000000004 0.000000367 46 1 -0.000000319 0.000000469 -0.000000364 47 1 -0.000000331 0.000000678 -0.000000324 48 1 -0.000000220 0.000000805 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001660 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000044 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= -9.09D-12 DEPred=-2.39D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00295 0.00326 0.00405 0.00759 Eigenvalues --- 0.00950 0.00959 0.01083 0.01398 0.01642 Eigenvalues --- 0.01805 0.01918 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02273 0.02294 0.02408 Eigenvalues --- 0.02454 0.02500 0.03190 0.04574 0.04740 Eigenvalues --- 0.04906 0.05024 0.05462 0.05543 0.05598 Eigenvalues --- 0.05722 0.05949 0.06573 0.06737 0.07202 Eigenvalues --- 0.07419 0.08534 0.08598 0.09798 0.12712 Eigenvalues --- 0.14984 0.15499 0.15779 0.15892 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16025 0.16050 0.16160 0.16899 0.18337 Eigenvalues --- 0.18985 0.19406 0.20698 0.21927 0.22205 Eigenvalues --- 0.22241 0.22929 0.23132 0.23469 0.23890 Eigenvalues --- 0.24354 0.24582 0.24846 0.24926 0.25035 Eigenvalues --- 0.25143 0.25281 0.25755 0.26234 0.26804 Eigenvalues --- 0.27558 0.28751 0.29530 0.29824 0.30720 Eigenvalues --- 0.32391 0.33361 0.34457 0.34506 0.34546 Eigenvalues --- 0.34691 0.34717 0.34819 0.35158 0.35347 Eigenvalues --- 0.35419 0.35454 0.35480 0.35495 0.35513 Eigenvalues --- 0.35664 0.35941 0.35976 0.36501 0.36864 Eigenvalues --- 0.39879 0.40679 0.41025 0.41946 0.42442 Eigenvalues --- 0.42965 0.44293 0.45506 0.45911 0.46729 Eigenvalues --- 0.46844 0.46978 0.47505 0.47698 0.47974 Eigenvalues --- 0.48112 0.48475 0.49176 0.51141 0.52051 Eigenvalues --- 0.52530 0.53969 0.54416 0.56607 0.59589 Eigenvalues --- 0.62591 0.68201 1.26462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.97602389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94085862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 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0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.113732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382603 9.366918 -0.039967 4 8 0 1.081473 8.427446 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117575 10.929020 5.949303 7 7 0 2.699216 12.613284 4.557544 8 7 0 -0.488849 7.381083 6.490148 9 7 0 3.764177 4.213628 11.972958 10 6 0 3.042216 11.800600 5.588985 11 6 0 1.476774 12.202175 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193675 4.182002 14 6 0 -1.352208 8.341257 4.377537 15 6 0 -1.363533 7.116939 3.455191 16 6 0 -1.474792 7.893210 5.807157 17 6 0 -2.183718 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979992 4.694073 11.262084 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114976 6.362646 10.059543 22 6 0 0.815623 5.789161 10.909371 23 6 0 2.015261 5.284079 10.388635 24 6 0 2.268874 5.361882 9.013070 25 6 0 1.328585 5.934714 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292709 1.975278 28 6 0 1.296070 9.724356 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996885 11.854835 6.094988 33 1 0 0.828052 12.596907 3.501726 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974564 4.140772 36 1 0 -2.733749 7.069975 8.956134 37 1 0 -1.028763 6.770063 10.479516 38 1 0 0.624105 5.737077 11.975688 39 1 0 3.197493 4.971177 8.610941 40 1 0 1.519662 5.988920 7.105918 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940591 11.085155 4.835920 45 1 0 -0.253851 10.109008 6.146636 46 1 0 -0.481160 6.499087 3.637252 47 1 0 -2.256671 6.513192 3.635041 48 1 0 -1.363548 7.424948 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439564 3.884174 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195301 3.083100 1.348469 7 N 7.625223 5.329491 5.637042 4.488338 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371714 9 N 9.343261 12.684794 13.144410 9.009735 10.158731 10 C 7.206046 5.845269 6.167900 4.057593 2.080651 11 C 6.591847 4.021888 5.238934 3.800823 1.344810 12 C 4.083766 3.010825 5.824291 2.419701 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712794 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521314 4.976121 5.916612 18 C 2.540814 6.345489 8.773195 4.072117 5.333788 19 C 8.183771 11.568649 12.244538 7.975556 9.159454 20 C 3.979953 7.629226 9.471606 4.749108 6.043875 21 C 4.695788 8.720684 10.828834 6.073228 7.042188 22 C 6.069738 9.945697 11.625135 6.959509 7.950903 23 C 6.759701 10.211073 11.205367 6.762101 7.992369 24 C 6.292597 9.302082 9.900036 5.603871 7.127862 25 C 4.977782 7.982735 8.962374 4.465704 6.104542 26 C 5.259926 2.372855 3.623704 2.356658 3.012483 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708989 31 C 5.599933 1.353007 4.065834 3.683851 3.679082 32 H 7.991429 6.920441 6.814199 4.782425 3.122707 33 H 6.776746 3.415745 5.039151 4.289001 2.135163 34 H 4.102361 4.776291 5.736520 0.976913 3.230744 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241667 10.601077 6.039941 6.840437 37 H 4.419719 8.732394 11.359604 6.576966 7.296797 38 H 6.766781 10.808865 12.674543 7.981880 8.802086 39 H 7.118225 9.741440 9.737802 5.790586 7.452503 40 H 4.921524 7.361540 7.951050 3.614018 5.602460 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115123 43 H 7.361158 2.554501 4.507395 5.764526 5.439581 44 H 4.149041 2.310303 6.145749 3.358953 2.072496 45 H 3.492318 3.839084 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472433 2.619523 5.173625 47 H 3.462981 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424534 0.000000 9 N 9.170179 11.255075 7.627726 0.000000 10 C 1.320773 1.357194 5.728232 9.941754 0.000000 11 C 2.201628 1.321097 5.659486 11.329795 2.085211 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923216 3.169512 10.357364 6.774982 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031608 2.305366 7.756215 7.336378 18 C 5.232963 7.358983 1.377499 6.858757 6.538028 19 C 8.236745 10.379961 6.482612 1.162374 9.093440 20 C 5.620836 7.858192 2.461103 5.390008 6.842573 21 C 6.536829 8.789889 3.730627 4.829831 7.715251 22 C 7.260544 9.511166 4.874977 3.508204 8.330763 23 C 7.182165 9.390775 5.085882 2.591264 8.158205 24 C 6.356302 8.521721 4.248216 3.509324 7.333451 25 C 5.523142 7.716527 2.867580 4.831462 6.634463 26 C 4.024335 4.365369 4.423074 11.339432 4.652797 27 C 4.398176 4.471403 5.180077 11.507107 4.775495 28 C 5.483723 5.047999 6.529369 12.820886 5.623635 29 C 6.175317 5.506982 7.203679 13.910735 6.298109 30 C 5.915779 5.416887 6.684520 13.782179 6.205055 31 C 4.908992 4.866018 5.359353 12.562636 5.432096 32 H 2.100039 2.150098 6.347631 9.643273 1.081838 33 H 3.230380 2.148552 6.153837 12.274443 3.145358 34 H 3.243618 5.022898 1.912374 8.158650 4.380871 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889747 8.921490 3.349247 7.712522 8.190133 37 H 6.907908 9.116513 4.071844 5.633649 8.111502 38 H 8.093457 10.325559 5.833745 3.490123 9.132555 39 H 6.614108 8.664877 4.888203 3.492588 7.469762 40 H 5.108801 7.194981 2.520200 5.646024 6.196360 41 H 4.187991 4.537499 4.923209 10.699311 4.577854 42 H 7.122982 6.232865 8.277094 14.912509 7.123501 43 H 6.712341 6.088897 7.445593 14.694865 6.974675 44 H 3.258280 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953066 2.986133 9.629652 6.658039 47 H 6.632449 7.913466 3.468438 10.538475 7.736458 48 H 6.078358 6.931868 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669654 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368317 8.960325 8.921262 8.914421 9.256570 20 C 7.381183 5.359474 5.277397 4.930074 5.474199 21 C 8.374799 6.405180 6.524089 6.142543 6.763529 22 C 9.253515 7.483957 7.589946 7.340132 7.878866 23 C 9.250487 7.671627 7.622059 7.537870 7.927690 24 C 8.360693 6.825212 6.589774 6.593714 6.867650 25 C 7.383547 5.626597 5.334357 5.232070 5.558020 26 C 3.298782 2.514297 1.523581 2.534667 2.995186 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356185 4.392498 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211916 6.626286 7.625633 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384362 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124988 5.740451 5.871527 4.948571 5.669221 37 H 8.621323 6.561100 6.817595 6.309312 7.040848 38 H 10.093651 8.347063 8.552874 8.271606 8.857404 39 H 8.607002 7.280604 6.930204 7.069577 7.210341 40 H 6.829444 5.136040 4.615328 4.607080 4.786758 41 H 4.007843 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063066 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942047 3.762361 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983750 8.546845 12.902635 9.541018 30 C 5.868764 8.213548 7.959215 12.722954 9.089299 31 C 4.527305 6.851782 6.606902 11.482586 7.761150 32 H 6.761403 7.935459 7.048825 8.888727 7.142684 33 H 5.722138 7.618944 7.213452 11.283120 8.076523 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591613 2.151519 41 H 4.885888 7.127898 6.267911 9.752880 6.897269 42 H 7.638074 10.050684 9.623495 13.920341 10.611524 43 H 6.514260 8.774737 8.661642 13.617504 9.866466 44 H 3.378933 5.135187 5.003135 9.874842 6.123337 45 H 2.552588 3.919484 3.531077 8.120780 4.475382 46 H 2.763942 4.792924 4.183513 8.565963 5.078977 47 H 2.689585 4.480680 4.392892 9.428872 5.578474 48 H 3.434301 5.703897 5.399617 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072268 9.025011 7.915840 6.705362 27 C 8.696273 9.603530 9.356627 8.133953 7.049416 28 C 10.079058 10.986581 10.715480 9.471082 8.410990 29 C 10.840775 11.847949 11.703193 10.513531 9.372115 30 C 10.323615 11.430705 11.448783 10.353776 9.123401 31 C 8.969947 10.100836 10.180203 9.137476 7.875348 32 H 7.923966 8.372043 8.095497 7.325275 6.817684 33 H 9.097268 10.060754 10.115158 9.208499 8.151378 34 H 5.105020 5.998744 5.843248 4.725106 3.531870 35 H 6.800757 8.070039 8.397787 7.540985 6.166331 36 H 2.928446 4.248960 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040577 8.662398 7.387673 6.404448 42 H 11.918152 12.914318 12.740726 11.530529 10.411049 43 H 11.054323 12.213618 12.314747 11.265676 10.002680 44 H 7.090132 8.247342 8.556997 7.778503 6.542501 45 H 5.418981 6.518320 6.813469 6.092272 4.902054 46 H 6.434169 7.420874 7.299968 6.144537 4.914860 47 H 6.773754 7.929633 8.085243 7.122447 5.811274 48 H 7.826410 8.928560 8.928056 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608463 6.429617 7.194190 7.206736 33 H 3.141603 3.657007 4.065590 4.061807 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336200 9.142066 10.511752 11.159751 10.518162 38 H 10.051627 10.628406 12.013623 12.845570 12.382224 39 H 8.137907 8.171055 9.453998 10.589007 10.571232 40 H 5.884082 6.111618 7.450827 8.461108 8.304420 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733619 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012219 4.960235 0.000000 35 H 2.828393 7.117701 4.771786 3.478053 0.000000 36 H 7.849490 8.739707 8.543066 5.218979 5.204583 37 H 9.141228 8.386664 9.278439 5.634994 6.814608 38 H 11.036370 9.131553 10.904444 7.023336 8.939191 39 H 9.432246 7.372502 9.479983 5.012400 8.078928 40 H 7.115655 6.447292 7.558705 2.743543 5.623998 41 H 3.368800 5.267271 4.217349 3.169807 4.519809 42 H 3.389592 7.975378 4.828814 6.929638 6.059532 43 H 2.135645 7.996769 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640362 2.559997 45 H 4.103362 4.595578 3.788893 2.553410 3.023854 46 H 4.246714 7.401175 6.238254 2.643505 3.062083 47 H 4.425519 8.584372 6.822380 3.876356 2.513193 48 H 3.063954 7.871547 5.722870 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305997 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804660 10.087209 7.322804 5.421526 42 H 11.087155 12.242917 13.917218 11.564569 9.479917 43 H 9.721108 11.165589 13.133861 11.535431 9.225523 44 H 6.026048 7.104786 9.056849 8.291879 6.097323 45 H 4.824820 5.524752 7.339103 6.661972 4.587014 46 H 5.804359 6.869489 8.445815 6.372172 4.036732 47 H 5.371372 6.958489 8.858195 7.542233 5.155825 48 H 6.700590 8.106204 9.917878 8.081837 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821752 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829020660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2793 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1614 1397. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000023 0.000000191 0.000000037 2 9 0.000000248 0.000000817 0.000000492 3 9 -0.000000014 0.000000740 0.000000108 4 8 0.000000006 0.000000078 -0.000000050 5 7 0.000000266 -0.000000206 0.000000565 6 7 0.000000295 -0.000000222 0.000000400 7 7 0.000000747 -0.000000206 0.000000819 8 7 -0.000000069 -0.000000090 -0.000000291 9 7 -0.000000466 -0.000001671 -0.000000914 10 6 0.000000448 -0.000000309 0.000000435 11 6 0.000000495 0.000000057 0.000000679 12 6 0.000000261 0.000000153 0.000000345 13 6 0.000000015 0.000000309 0.000000107 14 6 -0.000000054 0.000000394 -0.000000014 15 6 -0.000000240 0.000000638 -0.000000212 16 6 -0.000000115 0.000000198 -0.000000026 17 6 -0.000000195 -0.000000137 -0.000000151 18 6 -0.000000188 -0.000000205 -0.000000269 19 6 -0.000000320 -0.000001465 -0.000000718 20 6 -0.000000187 -0.000000594 -0.000000393 21 6 -0.000000209 -0.000000796 -0.000000351 22 6 -0.000000316 -0.000001075 -0.000000507 23 6 -0.000000299 -0.000001171 -0.000000639 24 6 -0.000000307 -0.000000920 -0.000000647 25 6 -0.000000318 -0.000000603 -0.000000553 26 6 0.000000072 0.000000541 0.000000219 27 6 0.000000015 0.000000533 0.000000128 28 6 0.000000028 0.000000784 0.000000178 29 6 0.000000158 0.000000993 0.000000385 30 6 0.000000218 0.000001018 0.000000470 31 6 0.000000189 0.000000786 0.000000377 32 1 0.000000426 -0.000000628 0.000000512 33 1 0.000000462 0.000000327 0.000000682 34 1 -0.000000072 -0.000000086 -0.000000071 35 1 0.000000033 0.000000598 0.000000145 36 1 -0.000000124 -0.000000226 -0.000000225 37 1 -0.000000114 -0.000000774 -0.000000295 38 1 -0.000000233 -0.000001266 -0.000000522 39 1 -0.000000395 -0.000000971 -0.000000739 40 1 -0.000000293 -0.000000459 -0.000000501 41 1 -0.000000047 0.000000337 -0.000000004 42 1 0.000000158 0.000001183 0.000000430 43 1 0.000000285 0.000001211 0.000000593 44 1 0.000000333 0.000000307 0.000000527 45 1 0.000000249 -0.000000065 0.000000294 46 1 -0.000000317 0.000000451 -0.000000355 47 1 -0.000000314 0.000000700 -0.000000312 48 1 -0.000000223 0.000000804 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000035 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= 3.50D-11 DEPred=-1.11D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00307 0.00326 0.00406 0.00750 Eigenvalues --- 0.00951 0.00954 0.01084 0.01400 0.01643 Eigenvalues --- 0.01806 0.01917 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02253 0.02262 0.02273 0.02294 0.02405 Eigenvalues --- 0.02454 0.02500 0.03185 0.04574 0.04739 Eigenvalues --- 0.04870 0.05027 0.05464 0.05544 0.05596 Eigenvalues --- 0.05745 0.05934 0.06555 0.06735 0.07210 Eigenvalues --- 0.07416 0.08532 0.08597 0.09793 0.12721 Eigenvalues --- 0.15019 0.15499 0.15750 0.15891 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16025 0.16050 0.16162 0.16908 0.18293 Eigenvalues --- 0.18971 0.19414 0.20712 0.21909 0.22153 Eigenvalues --- 0.22219 0.22921 0.23126 0.23465 0.23892 Eigenvalues --- 0.24359 0.24593 0.24849 0.24924 0.25034 Eigenvalues --- 0.25146 0.25287 0.25755 0.26211 0.26828 Eigenvalues --- 0.27575 0.28761 0.29533 0.29845 0.30730 Eigenvalues --- 0.32408 0.33366 0.34456 0.34506 0.34544 Eigenvalues --- 0.34691 0.34702 0.34818 0.35167 0.35347 Eigenvalues --- 0.35419 0.35453 0.35480 0.35495 0.35514 Eigenvalues --- 0.35664 0.35953 0.35976 0.36500 0.36847 Eigenvalues --- 0.39870 0.40680 0.41026 0.41953 0.42442 Eigenvalues --- 0.42965 0.44284 0.45505 0.45839 0.46727 Eigenvalues --- 0.46838 0.46978 0.47495 0.47708 0.47926 Eigenvalues --- 0.48113 0.48494 0.49163 0.51090 0.52056 Eigenvalues --- 0.52522 0.53968 0.54402 0.56619 0.59586 Eigenvalues --- 0.62638 0.68174 1.26456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.25916529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92149218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.787554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949319 7 7 0 2.699240 12.613261 4.557541 8 7 0 -0.488850 7.381090 6.490151 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042221 11.800590 5.588998 11 6 0 1.476798 12.202158 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183720 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438858 8.679763 21 6 0 -0.114992 6.362612 10.059539 22 6 0 0.815609 5.789129 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268892 5.361921 9.013073 25 6 0 1.328601 5.934752 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292705 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996885 11.854825 6.095012 33 1 0 0.828088 12.596883 3.501700 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974572 4.140777 36 1 0 -2.733753 7.069972 8.956134 37 1 0 -1.028792 6.769999 10.479511 38 1 0 0.624079 5.737016 11.975680 39 1 0 3.197525 4.971245 8.610946 40 1 0 1.519690 5.988984 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253855 10.109017 6.146633 46 1 0 -0.481168 6.499092 3.637253 47 1 0 -2.256679 6.513199 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195325 3.083105 1.348469 7 N 7.625230 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144404 9.009734 10.158724 10 C 7.206045 5.845279 6.167920 4.057588 2.080651 11 C 6.591858 4.021898 5.238921 3.800805 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975555 9.159447 20 C 3.979954 7.629230 9.471603 4.749108 6.043873 21 C 4.695788 8.720699 10.828842 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302074 9.900021 5.603858 7.127833 25 C 4.977784 7.982726 8.962359 4.465689 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920451 6.814228 4.782424 3.122707 33 H 6.776764 3.415756 5.039116 4.288977 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601075 6.039942 6.840443 37 H 4.419718 8.732419 11.359620 6.576985 7.296842 38 H 6.766780 10.808883 12.674554 7.981894 8.802118 39 H 7.118226 9.741424 9.737777 5.790564 7.452455 40 H 4.921527 7.361520 7.951024 3.613987 5.602403 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170167 11.255052 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941731 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336373 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236733 10.379939 6.482613 1.162374 9.093418 20 C 5.620828 7.858182 2.461103 5.390008 6.842561 21 C 6.536845 8.789909 3.730630 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182154 9.390757 5.085882 2.591264 8.158186 24 C 6.356266 8.521672 4.248214 3.509325 7.333402 25 C 5.523104 7.716480 2.867576 4.831462 6.634415 26 C 4.024348 4.365369 4.423073 11.339431 4.652807 27 C 4.398195 4.471399 5.180075 11.507104 4.775508 28 C 5.483745 5.048000 6.529367 12.820882 5.623653 29 C 6.175337 5.506990 7.203678 13.910732 6.298128 30 C 5.915794 5.416898 6.684520 13.782177 6.205073 31 C 4.909004 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347617 9.643244 1.081838 33 H 3.230380 2.148553 6.153832 12.274431 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889741 8.921495 3.349247 7.712525 8.190129 37 H 6.907946 9.116560 4.071851 5.633648 8.111542 38 H 8.093484 10.325591 5.833749 3.490123 9.132581 39 H 6.614052 8.664802 4.888199 3.492589 7.469688 40 H 5.108736 7.194904 2.520193 5.646024 6.196284 41 H 4.188010 4.537488 4.923207 10.699307 4.577865 42 H 7.123003 6.232875 8.277093 14.912506 7.123523 43 H 6.712354 6.088912 7.445593 14.694865 6.974692 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632350 6.953056 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078366 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812232 3.912267 4.669650 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960328 8.921263 8.914421 9.256571 20 C 7.381179 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405206 6.524103 6.142547 6.763524 22 C 9.253533 7.483978 7.589957 7.340135 7.878862 23 C 9.250477 7.671631 7.622059 7.537870 7.927691 24 C 8.360655 6.825198 6.589763 6.593712 6.867655 25 C 7.383509 5.626581 5.334345 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125000 5.740461 5.871530 4.948571 5.669217 37 H 8.621373 6.561142 6.817618 6.309320 7.040841 38 H 10.093685 8.347094 8.552890 8.271611 8.857398 39 H 8.606941 7.280576 6.930185 7.069572 7.210348 40 H 6.829378 5.136004 4.615302 4.607074 4.786769 41 H 4.007825 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935449 7.048812 8.888698 7.142666 33 H 5.722140 7.618960 7.213456 11.283109 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135203 5.003147 9.874848 6.123347 45 H 2.552588 3.919493 3.531085 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915829 6.705350 27 C 8.696282 9.603537 9.356625 8.133940 7.049402 28 C 10.079067 10.986589 10.715478 9.471069 8.410977 29 C 10.840786 11.847957 11.703192 10.513519 9.372102 30 C 10.323627 11.430715 11.448783 10.353765 9.123390 31 C 8.969960 10.100846 10.180204 9.137466 7.875337 32 H 7.923976 8.372048 8.095471 7.325219 6.817630 33 H 9.097295 10.060775 10.115151 9.208465 8.151344 34 H 5.105030 5.998752 5.843247 4.725095 3.531856 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387658 6.404432 42 H 11.918162 12.914326 12.740724 11.530517 10.411036 43 H 11.054336 12.213629 12.314748 11.265667 10.002670 44 H 7.090161 8.247367 8.557004 7.778493 6.542490 45 H 5.419009 6.518344 6.813476 6.092261 4.902039 46 H 6.434164 7.420869 7.299970 6.144544 4.914868 47 H 6.773743 7.929624 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429642 7.194216 7.206757 33 H 3.141584 3.656976 4.065560 4.061786 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209194 37 H 8.336222 9.142085 10.511771 11.159772 10.518184 38 H 10.051642 10.628419 12.013637 12.845584 12.382241 39 H 8.137886 8.171032 9.453975 10.588986 10.571212 40 H 5.884057 6.111591 7.450802 8.461084 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957633 5.403754 48 H 2.662977 3.187352 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739697 8.543085 5.218980 5.204583 37 H 9.141251 8.386699 9.278493 5.635012 6.814618 38 H 11.036387 9.131575 10.904482 7.023349 8.939197 39 H 9.432227 7.372420 9.479925 5.012381 8.078922 40 H 7.115633 6.447211 7.558643 2.743512 5.623991 41 H 3.368800 5.267289 4.217315 3.169806 4.519809 42 H 3.389592 7.975406 4.828793 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722856 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322779 5.421497 42 H 11.087156 12.242937 13.917233 11.564547 9.479894 43 H 9.721111 11.165613 13.133878 11.535413 9.225503 44 H 6.026064 7.104832 9.056884 8.291856 6.097294 45 H 4.824830 5.524798 7.339138 6.661948 4.586979 46 H 5.804355 6.869481 8.445809 6.372183 4.036748 47 H 5.371364 6.958471 8.858181 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830234581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000023 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2212 1094. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000111 0.000000213 -0.000000015 2 9 0.000000246 0.000000810 0.000000470 3 9 -0.000000019 0.000000755 0.000000104 4 8 -0.000000025 0.000000084 -0.000000159 5 7 0.000000325 0.000000096 0.000000347 6 7 0.000000450 -0.000000429 0.000000555 7 7 0.000000327 -0.000000176 0.000000652 8 7 -0.000000179 -0.000000064 -0.000000146 9 7 -0.000000474 -0.000001648 -0.000000928 10 6 0.000000473 -0.000000447 0.000000515 11 6 0.000000505 0.000000137 0.000000682 12 6 0.000000303 0.000000042 0.000000333 13 6 0.000000117 0.000000356 0.000000169 14 6 -0.000000029 0.000000394 0.000000006 15 6 -0.000000255 0.000000587 -0.000000207 16 6 -0.000000058 0.000000188 -0.000000130 17 6 -0.000000027 -0.000000082 -0.000000261 18 6 -0.000000140 -0.000000386 -0.000000075 19 6 -0.000000136 -0.000001625 -0.000000545 20 6 -0.000000220 -0.000000544 -0.000000376 21 6 -0.000000199 -0.000000762 -0.000000571 22 6 -0.000000328 -0.000001015 -0.000000491 23 6 -0.000000458 -0.000001068 -0.000000695 24 6 -0.000000390 -0.000000901 -0.000000855 25 6 -0.000000345 -0.000000636 -0.000000459 26 6 0.000000123 0.000000537 0.000000210 27 6 0.000000064 0.000000517 0.000000097 28 6 0.000000014 0.000000763 0.000000226 29 6 0.000000165 0.000001014 0.000000360 30 6 0.000000226 0.000001016 0.000000456 31 6 0.000000119 0.000000840 0.000000361 32 1 0.000000491 -0.000000623 0.000000547 33 1 0.000000540 0.000000284 0.000000809 34 1 -0.000000117 -0.000000072 -0.000000017 35 1 0.000000030 0.000000617 0.000000145 36 1 -0.000000084 -0.000000240 -0.000000182 37 1 -0.000000099 -0.000000725 -0.000000282 38 1 -0.000000193 -0.000001248 -0.000000485 39 1 -0.000000388 -0.000001022 -0.000000705 40 1 -0.000000316 -0.000000500 -0.000000491 41 1 -0.000000062 0.000000356 -0.000000004 42 1 0.000000164 0.000001180 0.000000435 43 1 0.000000276 0.000001210 0.000000604 44 1 0.000000343 0.000000283 0.000000477 45 1 0.000000214 -0.000000018 0.000000362 46 1 -0.000000315 0.000000461 -0.000000359 47 1 -0.000000325 0.000000687 -0.000000318 48 1 -0.000000221 0.000000806 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001648 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000051 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= -2.46D-11 DEPred=-9.79D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00291 0.00327 0.00406 0.00765 Eigenvalues --- 0.00949 0.00963 0.01081 0.01399 0.01643 Eigenvalues --- 0.01806 0.01919 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02192 Eigenvalues --- 0.02202 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02255 0.02261 0.02273 0.02294 0.02410 Eigenvalues --- 0.02453 0.02500 0.03191 0.04574 0.04740 Eigenvalues --- 0.04922 0.05026 0.05460 0.05542 0.05598 Eigenvalues --- 0.05721 0.05962 0.06592 0.06739 0.07210 Eigenvalues --- 0.07419 0.08533 0.08596 0.09800 0.12710 Eigenvalues --- 0.14969 0.15496 0.15797 0.15891 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16025 0.16050 0.16159 0.16902 0.18359 Eigenvalues --- 0.18982 0.19406 0.20675 0.21931 0.22202 Eigenvalues --- 0.22266 0.22923 0.23132 0.23475 0.23887 Eigenvalues --- 0.24352 0.24589 0.24845 0.24925 0.25036 Eigenvalues --- 0.25144 0.25288 0.25754 0.26256 0.26796 Eigenvalues --- 0.27554 0.28763 0.29532 0.29818 0.30722 Eigenvalues --- 0.32403 0.33358 0.34457 0.34507 0.34545 Eigenvalues --- 0.34691 0.34717 0.34816 0.35166 0.35347 Eigenvalues --- 0.35419 0.35454 0.35482 0.35495 0.35515 Eigenvalues --- 0.35664 0.35947 0.35977 0.36500 0.36870 Eigenvalues --- 0.39865 0.40695 0.41152 0.42014 0.42439 Eigenvalues --- 0.42960 0.44330 0.45508 0.45797 0.46717 Eigenvalues --- 0.46838 0.46979 0.47497 0.47698 0.47950 Eigenvalues --- 0.48112 0.48489 0.49153 0.51153 0.52043 Eigenvalues --- 0.52542 0.53974 0.54411 0.56609 0.59574 Eigenvalues --- 0.62570 0.68199 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.91451234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93772988D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.064370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.975538 6.693350 2 9 0 -1.999295 10.813145 2.800568 3 9 0 2.382607 9.366924 -0.039965 4 8 0 1.081475 8.427444 4.474812 5 7 0 1.112723 11.201111 5.092208 6 7 0 2.117578 10.929019 5.949296 7 7 0 2.699205 12.613295 4.557546 8 7 0 -0.488848 7.381080 6.490146 9 7 0 3.764174 4.213624 11.972960 10 6 0 3.042213 11.800605 5.588980 11 6 0 1.476763 12.202183 4.271328 12 6 0 -0.110677 10.433578 5.114465 13 6 0 -0.055617 9.193674 4.182002 14 6 0 -1.352207 8.341254 4.377536 15 6 0 -1.363530 7.116936 3.455189 16 6 0 -1.474791 7.893207 5.807155 17 6 0 -2.183716 7.277527 8.049445 18 6 0 -0.864188 7.032598 7.768889 19 6 0 2.979990 4.694070 11.262086 20 6 0 0.123379 6.438854 8.679762 21 6 0 -0.114969 6.362662 10.059545 22 6 0 0.815629 5.789177 10.909374 23 6 0 2.015259 5.284077 10.388636 24 6 0 2.268865 5.361863 9.013068 25 6 0 1.328577 5.934696 8.171801 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182929 9.292712 1.975279 28 6 0 1.296073 9.724360 0.662989 29 6 0 0.330582 10.509361 0.053114 30 6 0 -0.787955 10.870533 0.796548 31 6 0 -0.899098 10.438700 2.107759 32 1 0 3.996884 11.854840 6.094979 33 1 0 0.828036 12.596917 3.501737 34 1 0 0.904314 7.985724 5.327958 35 1 0 -2.211716 8.974560 4.140770 36 1 0 -2.733748 7.069976 8.956133 37 1 0 -1.028749 6.770093 10.479519 38 1 0 0.624117 5.737105 11.975693 39 1 0 3.197478 4.971145 8.610938 40 1 0 1.519648 5.988889 7.105914 41 1 0 1.957309 8.680207 2.419940 42 1 0 0.453416 10.828092 -0.975812 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940594 11.085150 4.835922 45 1 0 -0.253850 10.109004 6.146637 46 1 0 -0.481156 6.499084 3.637251 47 1 0 -2.256667 6.513189 3.635038 48 1 0 -1.363543 7.424945 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912912 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439561 3.884171 5.596074 2.841721 0.000000 6 N 5.924573 5.184261 6.195291 3.083097 1.348469 7 N 7.625220 5.329486 5.637044 4.488345 2.190217 8 N 2.553774 5.260561 7.404808 2.760863 4.371716 9 N 9.343261 12.684795 13.144412 9.009737 10.158736 10 C 7.206046 5.845265 6.167893 4.057595 2.080651 11 C 6.591842 4.021883 5.238940 3.800830 1.344810 12 C 4.083762 3.010825 5.824291 2.419702 1.444407 13 C 4.031161 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712796 3.807189 5.595720 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331296 9.521315 4.976121 5.916610 18 C 2.540814 6.345488 8.773195 4.072118 5.333788 19 C 8.183771 11.568649 12.244541 7.975558 9.159458 20 C 3.979953 7.629225 9.471607 4.749109 6.043876 21 C 4.695789 8.720678 10.828831 6.073223 7.042177 22 C 6.069738 9.945692 11.625133 6.959505 7.950894 23 C 6.759701 10.211073 11.205369 6.762102 7.992372 24 C 6.292596 9.302087 9.900043 5.603878 7.127877 25 C 4.977781 7.982740 8.962381 4.465711 6.104557 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672514 29 C 7.833787 3.615124 2.350454 4.944658 5.146138 30 C 6.920193 2.342378 3.607361 4.795110 4.708986 31 C 5.599932 1.353007 4.065834 3.683851 3.679079 32 H 7.991430 6.920437 6.814188 4.782426 3.122707 33 H 6.776738 3.415741 5.039166 4.289011 2.135163 34 H 4.102362 4.776291 5.736519 0.976913 3.230747 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241665 10.601077 6.039941 6.840434 37 H 4.419720 8.732383 11.359596 6.576956 7.296776 38 H 6.766782 10.808857 12.674537 7.981874 8.802071 39 H 7.118224 9.741448 9.737813 5.790597 7.452526 40 H 4.921522 7.361549 7.951063 3.614034 5.602487 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867516 4.503007 2.594725 5.988896 6.115120 43 H 7.361156 2.554501 4.507395 5.764526 5.439577 44 H 4.149035 2.310303 6.145749 3.358953 2.072496 45 H 3.492316 3.839085 6.765769 2.721348 2.042558 46 H 4.205340 4.649291 5.472436 2.619522 5.173626 47 H 3.462984 4.387733 6.570564 3.938628 5.954221 48 H 4.608693 3.469751 4.877634 3.355594 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435521 6.424539 0.000000 9 N 9.170186 11.255086 7.627727 0.000000 10 C 1.320773 1.357193 5.728237 9.941765 0.000000 11 C 2.201628 1.321097 5.659489 11.329803 2.085210 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295076 4.407254 2.966600 10.004535 4.286284 14 C 4.605037 5.890388 2.475974 10.045155 5.722380 15 C 5.733293 6.923219 3.169512 10.357364 6.774982 16 C 4.705473 6.423628 1.304161 8.888376 5.976511 17 C 6.020394 8.031606 2.305366 7.756215 7.336379 18 C 5.232966 7.358985 1.377499 6.858757 6.538032 19 C 8.236751 10.379972 6.482613 1.162374 9.093451 20 C 5.620840 7.858196 2.461103 5.390008 6.842579 21 C 6.536821 8.789879 3.730626 4.829831 7.715243 22 C 7.260538 9.511160 4.874976 3.508204 8.330758 23 C 7.182170 9.390784 5.085882 2.591265 8.158215 24 C 6.356320 8.521744 4.248217 3.509325 7.333474 25 C 5.523161 7.716549 2.867581 4.831462 6.634486 26 C 4.024329 4.365370 4.423074 11.339434 4.652793 27 C 4.398168 4.471406 5.180077 11.507110 4.775490 28 C 5.483714 5.048000 6.529370 12.820888 5.623628 29 C 6.175309 5.506980 7.203680 13.910737 6.298101 30 C 5.915772 5.416882 6.684520 13.782180 6.205048 31 C 4.908987 4.866015 5.359353 12.562637 5.432091 32 H 2.100039 2.150098 6.347636 9.643287 1.081838 33 H 3.230380 2.148552 6.153839 12.274450 3.145358 34 H 3.243618 5.022905 1.912375 8.158651 4.380875 35 H 5.082663 6.126274 3.320697 10.941708 6.139024 36 H 6.889749 8.921487 3.349247 7.712521 8.190134 37 H 6.907890 9.116491 4.071841 5.633650 8.111482 38 H 8.093444 10.325544 5.833744 3.490123 9.132541 39 H 6.614135 8.664913 4.888205 3.492588 7.469797 40 H 5.108832 7.195017 2.520203 5.646025 6.196397 41 H 4.187982 4.537504 4.923210 10.699314 4.577850 42 H 7.122973 6.232862 8.277095 14.912511 7.123493 43 H 6.712335 6.088891 7.445593 14.694866 6.974667 44 H 3.258281 3.957380 4.081749 10.967681 4.116032 45 H 2.516950 4.185357 2.759491 9.211191 3.746535 46 H 5.632343 6.953072 2.986133 9.629652 6.658040 47 H 6.632448 7.913469 3.468438 10.538475 7.736459 48 H 6.078354 6.931871 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377469 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881588 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205936 4.782495 4.812228 3.912268 4.669655 18 C 6.666152 4.379544 4.264950 3.667700 4.343324 19 C 10.368324 8.960325 8.921263 8.914421 9.256570 20 C 7.381185 5.359472 5.277397 4.930074 5.474199 21 C 8.374788 6.405169 6.524083 6.142541 6.763531 22 C 9.253507 7.483948 7.589941 7.340131 7.878867 23 C 9.250493 7.671626 7.622059 7.537870 7.927690 24 C 8.360711 6.825219 6.589779 6.593716 6.867648 25 C 7.383565 5.626606 5.334363 5.232071 5.558018 26 C 3.298785 2.514297 1.523581 2.534667 2.995187 27 C 3.717957 3.581827 2.532475 3.619809 3.661773 28 C 4.380910 4.722031 3.806855 4.766993 4.654946 29 C 4.687506 5.081115 4.350621 5.121825 5.094377 30 C 4.356184 4.392498 3.848308 4.420306 4.635638 31 C 3.665463 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581295 4.861189 5.902145 34 H 4.384369 2.658529 1.921933 2.474184 3.066785 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124983 5.740447 5.871525 4.948571 5.669223 37 H 8.621300 6.561080 6.817584 6.309308 7.040851 38 H 10.093635 8.347049 8.552866 8.271604 8.857407 39 H 8.607031 7.280618 6.930213 7.069580 7.210337 40 H 6.829475 5.136058 4.615340 4.607083 4.786752 41 H 4.007852 3.822479 2.724038 3.860047 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004191 5.073351 4.697584 5.095393 5.348919 44 H 2.722158 1.091281 2.188260 2.812208 4.222798 45 H 3.300485 1.091433 2.176446 2.731492 4.174656 46 H 6.063072 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862252 4.237132 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719587 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540807 4.942046 3.762360 2.451475 2.423657 25 C 4.157666 3.762229 2.485144 3.717012 1.401678 26 C 3.860751 6.240825 5.750403 10.284736 6.757687 27 C 4.868815 7.231235 6.547115 10.517686 7.363235 28 C 6.123174 8.523829 7.899755 11.852436 8.742906 29 C 6.573631 8.983750 8.546845 12.902637 9.541018 30 C 5.868764 8.213547 7.959214 12.722955 9.089299 31 C 4.527305 6.851780 6.606901 11.482587 7.761150 32 H 6.761406 7.935462 7.048831 8.888740 7.142692 33 H 5.722138 7.618938 7.213450 11.283126 8.076523 34 H 2.428648 4.176598 3.161360 7.096287 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826108 2.738010 2.728278 4.581733 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183021 5.881490 4.632037 2.674445 3.407197 40 H 3.778871 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752882 6.897270 42 H 7.638075 10.050684 9.623495 13.920343 10.611524 43 H 6.514260 8.774735 8.661642 13.617505 9.866465 44 H 3.378930 5.135181 5.003130 9.874840 6.123333 45 H 2.552587 3.919480 3.531074 8.120779 4.475379 46 H 2.763941 4.792926 4.183514 8.565963 5.078977 47 H 2.689586 4.480683 4.392893 9.428872 5.578475 48 H 3.434301 5.703899 5.399618 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072264 9.025012 7.915846 6.705368 27 C 8.696268 9.603526 9.356629 8.133960 7.049423 28 C 10.079053 10.986578 10.715482 9.471089 8.410997 29 C 10.840770 11.847945 11.703194 10.513537 9.372121 30 C 10.323610 11.430700 11.448784 10.353781 9.123406 31 C 8.969941 10.100831 10.180203 9.137481 7.875354 32 H 7.923960 8.372040 8.095509 7.325302 6.817709 33 H 9.097255 10.060744 10.115163 9.208516 8.151395 34 H 5.105016 5.998741 5.843249 4.725112 3.531878 35 H 6.800755 8.070037 8.397787 7.540987 6.166333 36 H 2.928449 4.248962 5.272056 5.286495 4.290282 37 H 1.085068 2.132769 3.388582 3.873997 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873616 39 H 3.873899 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873221 3.393914 2.142831 1.084233 41 H 8.247965 9.040574 8.662400 7.387680 6.404455 42 H 11.918148 12.914315 12.740728 11.530535 10.411055 43 H 11.054318 12.213613 12.314747 11.265681 10.002685 44 H 7.090119 8.247332 8.556994 7.778508 6.542507 45 H 5.418968 6.518309 6.813467 6.092279 4.902061 46 H 6.434172 7.420876 7.299968 6.144534 4.914856 47 H 6.773759 7.929638 8.085243 7.122443 5.811269 48 H 7.826411 8.928561 8.928056 7.816277 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623576 5.608456 6.429607 7.194180 7.206727 33 H 3.141611 3.657020 4.065604 4.061816 3.593032 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294925 8.307421 9.594866 10.024133 9.209190 37 H 8.336190 9.142057 10.511743 11.159742 10.518151 38 H 10.051620 10.628400 12.013617 12.845563 12.382217 39 H 8.137917 8.171066 9.454009 10.589018 10.571241 40 H 5.884094 6.111631 7.450839 8.461119 8.304431 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321333 3.651805 4.733622 5.439419 5.222383 47 H 4.004461 4.723491 5.636192 5.957637 5.403757 48 H 2.662980 3.187355 3.924481 4.233588 3.846571 31 32 33 34 35 31 C 0.000000 32 H 6.471013 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012223 4.960243 0.000000 35 H 2.828393 7.117701 4.771784 3.478054 0.000000 36 H 7.849489 8.739711 8.543057 5.218980 5.204583 37 H 9.141217 8.386646 9.278414 5.634987 6.814604 38 H 11.036362 9.131541 10.904427 7.023331 8.939188 39 H 9.432255 7.372541 9.480011 5.012409 8.078931 40 H 7.115666 6.447330 7.558734 2.743558 5.624002 41 H 3.368800 5.267264 4.217364 3.169807 4.519809 42 H 3.389592 7.975366 4.828822 6.929638 6.059532 43 H 2.135645 7.996760 4.100764 6.553034 4.571489 44 H 2.804013 5.153284 2.682078 3.640361 2.559996 45 H 4.103362 4.595580 3.788890 2.553409 3.023856 46 H 4.246716 7.401175 6.238262 2.643504 3.062083 47 H 4.425519 8.584373 6.822384 3.876356 2.513193 48 H 3.063955 7.871544 5.722876 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306004 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762714 4.299514 4.957834 2.473058 0.000000 41 H 8.204919 8.804652 10.087203 7.322815 5.421540 42 H 11.087155 12.242907 13.917211 11.564579 9.479928 43 H 9.721106 11.165578 13.133853 11.535440 9.225533 44 H 6.026041 7.104764 9.056834 8.291891 6.097338 45 H 4.824816 5.524731 7.339088 6.661985 4.587031 46 H 5.804360 6.869493 8.445819 6.372167 4.036724 47 H 5.371375 6.958498 8.858202 7.542226 5.155815 48 H 6.700592 8.106206 9.917880 8.081834 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982106 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490739 6.394849 6.057786 4.762342 4.402296 47 H 4.891833 6.871891 5.983861 4.906833 4.821752 48 H 3.550199 5.130736 4.544285 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827867557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000034 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 4.71D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1362 733. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000033 0.000000188 0.000000041 2 9 0.000000284 0.000000800 0.000000475 3 9 0.000000001 0.000000736 0.000000088 4 8 0.000000030 0.000000113 -0.000000127 5 7 0.000000390 -0.000000195 0.000000600 6 7 0.000000190 -0.000000134 0.000000415 7 7 0.000000789 -0.000000130 0.000000722 8 7 -0.000000112 -0.000000064 -0.000000317 9 7 -0.000000465 -0.000001675 -0.000000917 10 6 0.000000407 -0.000000449 0.000000478 11 6 0.000000380 -0.000000010 0.000000714 12 6 0.000000324 0.000000157 0.000000314 13 6 0.000000011 0.000000380 0.000000067 14 6 -0.000000054 0.000000314 -0.000000032 15 6 -0.000000236 0.000000655 -0.000000201 16 6 -0.000000130 0.000000196 0.000000045 17 6 -0.000000193 -0.000000113 -0.000000156 18 6 -0.000000138 -0.000000208 -0.000000324 19 6 -0.000000453 -0.000001377 -0.000000826 20 6 -0.000000175 -0.000000590 -0.000000434 21 6 -0.000000169 -0.000000820 -0.000000305 22 6 -0.000000181 -0.000001137 -0.000000559 23 6 -0.000000297 -0.000001174 -0.000000641 24 6 -0.000000337 -0.000000920 -0.000000495 25 6 -0.000000291 -0.000000618 -0.000000524 26 6 0.000000079 0.000000524 0.000000208 27 6 -0.000000002 0.000000530 0.000000158 28 6 0.000000019 0.000000776 0.000000192 29 6 0.000000180 0.000000997 0.000000361 30 6 0.000000186 0.000001024 0.000000513 31 6 0.000000159 0.000000787 0.000000383 32 1 0.000000462 -0.000000612 0.000000523 33 1 0.000000480 0.000000342 0.000000685 34 1 -0.000000089 -0.000000146 0.000000043 35 1 0.000000037 0.000000603 0.000000148 36 1 -0.000000156 -0.000000238 -0.000000202 37 1 -0.000000145 -0.000000780 -0.000000288 38 1 -0.000000242 -0.000001271 -0.000000554 39 1 -0.000000419 -0.000000949 -0.000000736 40 1 -0.000000285 -0.000000455 -0.000000508 41 1 -0.000000059 0.000000342 -0.000000007 42 1 0.000000158 0.000001185 0.000000421 43 1 0.000000286 0.000001213 0.000000583 44 1 0.000000335 0.000000309 0.000000549 45 1 0.000000267 -0.000000062 0.000000269 46 1 -0.000000321 0.000000459 -0.000000360 47 1 -0.000000315 0.000000693 -0.000000318 48 1 -0.000000222 0.000000805 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001675 RMS 0.000000510 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 0.000000051 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -1.36D-12 DEPred=-2.06D-11 R= 6.61D-02 Trust test= 6.61D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00311 0.00328 0.00408 0.00751 Eigenvalues --- 0.00950 0.00955 0.01076 0.01403 0.01643 Eigenvalues --- 0.01806 0.01918 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02255 0.02262 0.02273 0.02294 0.02404 Eigenvalues --- 0.02455 0.02500 0.03184 0.04574 0.04737 Eigenvalues --- 0.04871 0.05030 0.05466 0.05545 0.05595 Eigenvalues --- 0.05749 0.05938 0.06558 0.06733 0.07215 Eigenvalues --- 0.07414 0.08530 0.08591 0.09792 0.12724 Eigenvalues --- 0.15032 0.15498 0.15741 0.15893 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16025 0.16050 0.16163 0.16914 0.18299 Eigenvalues --- 0.18968 0.19410 0.20698 0.21907 0.22132 Eigenvalues --- 0.22222 0.22914 0.23127 0.23470 0.23891 Eigenvalues --- 0.24353 0.24590 0.24849 0.24922 0.25034 Eigenvalues --- 0.25146 0.25294 0.25755 0.26224 0.26833 Eigenvalues --- 0.27576 0.28778 0.29534 0.29851 0.30735 Eigenvalues --- 0.32410 0.33367 0.34456 0.34507 0.34544 Eigenvalues --- 0.34690 0.34700 0.34818 0.35175 0.35347 Eigenvalues --- 0.35419 0.35456 0.35481 0.35495 0.35516 Eigenvalues --- 0.35664 0.35957 0.35976 0.36493 0.36848 Eigenvalues --- 0.39861 0.40681 0.41090 0.41986 0.42439 Eigenvalues --- 0.42963 0.44276 0.45506 0.45807 0.46739 Eigenvalues --- 0.46831 0.46980 0.47489 0.47708 0.47913 Eigenvalues --- 0.48113 0.48494 0.49165 0.51050 0.52035 Eigenvalues --- 0.52525 0.53965 0.54398 0.56626 0.59586 Eigenvalues --- 0.62637 0.68167 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.25730053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90967768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00001 -0.00001 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.282345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366903 -0.039972 4 8 0 1.081470 8.427451 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117568 10.929024 5.949320 7 7 0 2.699241 12.613260 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042220 11.800591 5.589000 11 6 0 1.476799 12.202157 4.271311 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114992 6.362611 10.059539 22 6 0 0.815609 5.789127 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268893 5.361922 9.013073 25 6 0 1.328602 5.934753 8.171808 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724347 0.662983 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787961 10.870528 0.796543 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996884 11.854826 6.095014 33 1 0 0.828090 12.596882 3.501698 34 1 0 0.904309 7.985732 5.327960 35 1 0 -2.211721 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028793 6.769997 10.479511 38 1 0 0.624078 5.737014 11.975680 39 1 0 3.197526 4.971247 8.610947 40 1 0 1.519692 5.988986 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453406 10.828076 -0.975820 43 1 0 -1.575999 11.482667 0.371977 44 1 0 -0.940587 11.085167 4.835913 45 1 0 -0.253855 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596081 2.841713 0.000000 6 N 5.924566 5.184269 6.195327 3.083105 1.348469 7 N 7.625229 5.329504 5.637040 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009734 10.158725 10 C 7.206044 5.845279 6.167922 4.057589 2.080651 11 C 6.591858 4.021898 5.238920 3.800804 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712789 3.807186 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568651 12.244534 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749109 6.043874 21 C 4.695788 8.720699 10.828842 6.073239 7.042212 22 C 6.069737 9.945710 11.625142 6.959518 7.950922 23 C 6.759702 10.211076 11.205363 6.762100 7.992365 24 C 6.292599 9.302074 9.900021 5.603859 7.127833 25 C 4.977784 7.982726 8.962359 4.465689 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920451 6.814231 4.782424 3.122707 33 H 6.776764 3.415757 5.039114 4.288976 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448122 7.241673 10.601075 6.039942 6.840443 37 H 4.419718 8.732420 11.359621 6.576986 7.296843 38 H 6.766780 10.808884 12.674555 7.981895 8.802120 39 H 7.118227 9.741424 9.737777 5.790564 7.452454 40 H 4.921527 7.361520 7.951024 3.613986 5.602402 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938630 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424523 0.000000 9 N 9.170168 11.255051 7.627727 0.000000 10 C 1.320773 1.357193 5.728220 9.941731 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295085 4.407247 2.966601 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733300 6.923210 3.169513 10.357365 6.774983 16 C 4.705465 6.423623 1.304161 8.888377 5.976502 17 C 6.020386 8.031611 2.305366 7.756217 7.336373 18 C 5.232955 7.358978 1.377499 6.858758 6.538018 19 C 8.236733 10.379939 6.482613 1.162374 9.093418 20 C 5.620828 7.858182 2.461103 5.390009 6.842560 21 C 6.536846 8.789909 3.730631 4.829831 7.715266 22 C 7.260558 9.511180 4.874980 3.508204 8.330774 23 C 7.182154 9.390756 5.085882 2.591265 8.158186 24 C 6.356265 8.521671 4.248214 3.509325 7.333401 25 C 5.523103 7.716478 2.867576 4.831462 6.634413 26 C 4.024349 4.365370 4.423073 11.339432 4.652808 27 C 4.398197 4.471400 5.180075 11.507105 4.775510 28 C 5.483746 5.048001 6.529367 12.820883 5.623655 29 C 6.175338 5.506991 7.203678 13.910733 6.298130 30 C 5.915795 5.416899 6.684520 13.782178 6.205074 31 C 4.909004 4.866028 5.359354 12.562637 5.432110 32 H 2.100039 2.150098 6.347617 9.643243 1.081838 33 H 3.230380 2.148553 6.153832 12.274432 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126279 3.320697 10.941708 6.139025 36 H 6.889740 8.921495 3.349247 7.712526 8.190128 37 H 6.907947 9.116562 4.071851 5.633648 8.111543 38 H 8.093485 10.325592 5.833749 3.490123 9.132582 39 H 6.614051 8.664800 4.888199 3.492589 7.469687 40 H 5.108735 7.194902 2.520193 5.646024 6.196282 41 H 4.188012 4.537489 4.923206 10.699308 4.577866 42 H 7.123004 6.232876 8.277093 14.912507 7.123525 43 H 6.712355 6.088913 7.445594 14.694865 6.974694 44 H 3.258276 3.957386 4.081758 10.967689 4.116032 45 H 2.516940 4.185358 2.759495 9.211200 3.746530 46 H 5.632351 6.953056 2.986135 9.629654 6.658038 47 H 6.632450 7.913462 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812232 3.912267 4.669650 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960329 8.921263 8.914422 9.256571 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374824 6.405207 6.524103 6.142547 6.763524 22 C 9.253535 7.483980 7.589957 7.340136 7.878862 23 C 9.250477 7.671632 7.622060 7.537870 7.927691 24 C 8.360654 6.825198 6.589764 6.593712 6.867655 25 C 7.383508 5.626581 5.334345 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125000 5.740461 5.871529 4.948571 5.669216 37 H 8.621375 6.561144 6.817619 6.309320 7.040841 38 H 10.093687 8.347096 8.552891 8.271611 8.857398 39 H 8.606939 7.280576 6.930185 7.069572 7.210349 40 H 6.829376 5.136003 4.615302 4.607074 4.786769 41 H 4.007824 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935448 7.048811 8.888698 7.142666 33 H 5.722140 7.618961 7.213457 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774741 8.661645 13.617504 9.866468 44 H 3.378941 5.135203 5.003147 9.874849 6.123348 45 H 2.552588 3.919493 3.531085 8.120788 4.475391 46 H 2.763941 4.792920 4.183512 8.565965 5.078976 47 H 2.689584 4.480673 4.392888 9.428872 5.578471 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072278 9.025011 7.915829 6.705350 27 C 8.696283 9.603538 9.356625 8.133940 7.049402 28 C 10.079067 10.986589 10.715478 9.471069 8.410976 29 C 10.840786 11.847958 11.703192 10.513519 9.372102 30 C 10.323628 11.430715 11.448783 10.353765 9.123390 31 C 8.969961 10.100847 10.180204 9.137466 7.875337 32 H 7.923976 8.372048 8.095470 7.325218 6.817629 33 H 9.097297 10.060776 10.115151 9.208464 8.151343 34 H 5.105030 5.998753 5.843248 4.725095 3.531856 35 H 6.800762 8.070043 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387658 6.404432 42 H 11.918163 12.914327 12.740725 11.530517 10.411036 43 H 11.054337 12.213629 12.314748 11.265667 10.002670 44 H 7.090163 8.247369 8.557005 7.778493 6.542490 45 H 5.419011 6.518346 6.813477 6.092261 4.902039 46 H 6.434164 7.420869 7.299969 6.144544 4.914868 47 H 6.773742 7.929624 8.085242 7.122456 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608485 6.429645 7.194218 7.206759 33 H 3.141583 3.656974 4.065558 4.061784 3.593018 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336223 9.142086 10.511772 11.159772 10.518185 38 H 10.051643 10.628420 12.013637 12.845585 12.382242 39 H 8.137886 8.171032 9.453975 10.588985 10.571212 40 H 5.884057 6.111591 7.450801 8.461084 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662977 3.187352 3.924476 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960216 0.000000 35 H 2.828394 7.117701 4.771792 3.478053 0.000000 36 H 7.849494 8.739696 8.543086 5.218980 5.204583 37 H 9.141252 8.386699 9.278495 5.635013 6.814618 38 H 11.036388 9.131575 10.904484 7.023349 8.939197 39 H 9.432227 7.372418 9.479924 5.012381 8.078922 40 H 7.115633 6.447209 7.558641 2.743511 5.623991 41 H 3.368800 5.267291 4.217313 3.169806 4.519809 42 H 3.389592 7.975409 4.828792 6.929638 6.059533 43 H 2.135646 7.996792 4.100765 6.553033 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595572 3.788899 2.553412 3.023849 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871555 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804678 10.087221 7.322779 5.421496 42 H 11.087156 12.242938 13.917233 11.564546 9.479893 43 H 9.721111 11.165614 13.133879 11.535413 9.225503 44 H 6.026064 7.104834 9.056886 8.291856 6.097294 45 H 4.824830 5.524800 7.339140 6.661948 4.586978 46 H 5.804354 6.869481 8.445808 6.372183 4.036748 47 H 5.371364 6.958471 8.858180 7.542249 5.155848 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762346 4.402297 47 H 4.891829 6.871886 5.983858 4.906838 4.821749 48 H 3.550197 5.130730 4.544279 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830075085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000035 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 2235. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000142 0.000000204 -0.000000017 2 9 0.000000250 0.000000809 0.000000456 3 9 -0.000000013 0.000000755 0.000000093 4 8 -0.000000030 0.000000091 -0.000000209 5 7 0.000000330 0.000000115 0.000000356 6 7 0.000000453 -0.000000374 0.000000542 7 7 0.000000310 -0.000000109 0.000000564 8 7 -0.000000267 -0.000000022 -0.000000187 9 7 -0.000000452 -0.000001656 -0.000000911 10 6 0.000000443 -0.000000568 0.000000591 11 6 0.000000480 0.000000083 0.000000725 12 6 0.000000366 0.000000002 0.000000322 13 6 0.000000145 0.000000422 0.000000172 14 6 -0.000000037 0.000000371 0.000000018 15 6 -0.000000251 0.000000584 -0.000000198 16 6 0.000000020 0.000000166 -0.000000116 17 6 -0.000000031 -0.000000056 -0.000000271 18 6 -0.000000121 -0.000000414 -0.000000065 19 6 -0.000000298 -0.000001538 -0.000000689 20 6 -0.000000229 -0.000000535 -0.000000372 21 6 -0.000000192 -0.000000774 -0.000000540 22 6 -0.000000188 -0.000001075 -0.000000543 23 6 -0.000000415 -0.000001093 -0.000000618 24 6 -0.000000427 -0.000000899 -0.000000749 25 6 -0.000000277 -0.000000670 -0.000000451 26 6 0.000000145 0.000000524 0.000000203 27 6 0.000000059 0.000000512 0.000000106 28 6 -0.000000000 0.000000755 0.000000248 29 6 0.000000177 0.000001021 0.000000338 30 6 0.000000213 0.000001016 0.000000473 31 6 0.000000105 0.000000852 0.000000357 32 1 0.000000504 -0.000000603 0.000000543 33 1 0.000000556 0.000000290 0.000000809 34 1 -0.000000121 -0.000000091 0.000000033 35 1 0.000000034 0.000000619 0.000000146 36 1 -0.000000078 -0.000000254 -0.000000163 37 1 -0.000000122 -0.000000723 -0.000000291 38 1 -0.000000211 -0.000001253 -0.000000514 39 1 -0.000000409 -0.000000995 -0.000000704 40 1 -0.000000325 -0.000000481 -0.000000502 41 1 -0.000000066 0.000000362 -0.000000006 42 1 0.000000166 0.000001178 0.000000435 43 1 0.000000274 0.000001211 0.000000603 44 1 0.000000341 0.000000286 0.000000466 45 1 0.000000204 0.000000003 0.000000366 46 1 -0.000000320 0.000000469 -0.000000364 47 1 -0.000000331 0.000000678 -0.000000323 48 1 -0.000000220 0.000000805 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000043 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= -4.09D-12 DEPred=-2.28D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00295 0.00326 0.00405 0.00760 Eigenvalues --- 0.00949 0.00960 0.01080 0.01400 0.01643 Eigenvalues --- 0.01806 0.01919 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02255 0.02262 0.02274 0.02294 0.02408 Eigenvalues --- 0.02453 0.02500 0.03191 0.04574 0.04741 Eigenvalues --- 0.04907 0.05027 0.05465 0.05543 0.05598 Eigenvalues --- 0.05727 0.05951 0.06581 0.06737 0.07214 Eigenvalues --- 0.07420 0.08534 0.08599 0.09800 0.12718 Eigenvalues --- 0.14991 0.15500 0.15789 0.15895 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16025 0.16050 0.16161 0.16908 0.18338 Eigenvalues --- 0.18989 0.19412 0.20702 0.21924 0.22204 Eigenvalues --- 0.22230 0.22924 0.23131 0.23476 0.23887 Eigenvalues --- 0.24351 0.24583 0.24847 0.24925 0.25037 Eigenvalues --- 0.25146 0.25294 0.25755 0.26261 0.26805 Eigenvalues --- 0.27564 0.28778 0.29533 0.29833 0.30723 Eigenvalues --- 0.32402 0.33359 0.34457 0.34506 0.34545 Eigenvalues --- 0.34691 0.34710 0.34817 0.35176 0.35348 Eigenvalues --- 0.35419 0.35455 0.35482 0.35495 0.35517 Eigenvalues --- 0.35664 0.35950 0.35976 0.36495 0.36868 Eigenvalues --- 0.39863 0.40690 0.41128 0.41992 0.42441 Eigenvalues --- 0.42964 0.44310 0.45507 0.45862 0.46731 Eigenvalues --- 0.46830 0.46981 0.47498 0.47694 0.47978 Eigenvalues --- 0.48113 0.48495 0.49169 0.51114 0.52018 Eigenvalues --- 0.52521 0.53966 0.54410 0.56612 0.59594 Eigenvalues --- 0.62605 0.68203 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.83305917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94095585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.068290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382603 9.366918 -0.039967 4 8 0 1.081473 8.427446 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117575 10.929020 5.949304 7 7 0 2.699217 12.613283 4.557544 8 7 0 -0.488849 7.381083 6.490148 9 7 0 3.764178 4.213629 11.972958 10 6 0 3.042216 11.800599 5.588985 11 6 0 1.476774 12.202175 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193675 4.182002 14 6 0 -1.352208 8.341257 4.377537 15 6 0 -1.363533 7.116939 3.455191 16 6 0 -1.474792 7.893210 5.807157 17 6 0 -2.183718 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979993 4.694073 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114977 6.362646 10.059543 22 6 0 0.815623 5.789161 10.909371 23 6 0 2.015261 5.284080 10.388635 24 6 0 2.268874 5.361882 9.013069 25 6 0 1.328585 5.934715 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292709 1.975278 28 6 0 1.296070 9.724356 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996885 11.854834 6.094988 33 1 0 0.828052 12.596906 3.501726 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974564 4.140772 36 1 0 -2.733750 7.069974 8.956133 37 1 0 -1.028763 6.770062 10.479516 38 1 0 0.624104 5.737076 11.975689 39 1 0 3.197493 4.971178 8.610941 40 1 0 1.519662 5.988920 7.105918 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940591 11.085155 4.835920 45 1 0 -0.253851 10.109008 6.146636 46 1 0 -0.481160 6.499087 3.637251 47 1 0 -2.256671 6.513192 3.635041 48 1 0 -1.363548 7.424948 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439564 3.884174 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195302 3.083100 1.348469 7 N 7.625223 5.329491 5.637042 4.488338 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371714 9 N 9.343262 12.684794 13.144410 9.009736 10.158731 10 C 7.206046 5.845270 6.167901 4.057593 2.080651 11 C 6.591847 4.021888 5.238934 3.800822 1.344810 12 C 4.083766 3.010825 5.824291 2.419701 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712794 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521314 4.976121 5.916613 18 C 2.540814 6.345489 8.773195 4.072117 5.333788 19 C 8.183771 11.568649 12.244538 7.975556 9.159454 20 C 3.979953 7.629226 9.471605 4.749108 6.043874 21 C 4.695788 8.720684 10.828834 6.073228 7.042188 22 C 6.069738 9.945697 11.625136 6.959509 7.950902 23 C 6.759701 10.211073 11.205367 6.762101 7.992369 24 C 6.292597 9.302082 9.900036 5.603871 7.127862 25 C 4.977782 7.982735 8.962374 4.465704 6.104541 26 C 5.259926 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708989 31 C 5.599934 1.353007 4.065834 3.683851 3.679082 32 H 7.991429 6.920441 6.814199 4.782425 3.122707 33 H 6.776746 3.415746 5.039151 4.289001 2.135163 34 H 4.102361 4.776291 5.736520 0.976914 3.230744 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241668 10.601077 6.039941 6.840437 37 H 4.419719 8.732394 11.359604 6.576966 7.296797 38 H 6.766781 10.808865 12.674543 7.981880 8.802086 39 H 7.118225 9.741440 9.737802 5.790585 7.452502 40 H 4.921524 7.361539 7.951050 3.614018 5.602459 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115123 43 H 7.361158 2.554501 4.507395 5.764526 5.439581 44 H 4.149042 2.310303 6.145749 3.358953 2.072496 45 H 3.492319 3.839084 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472433 2.619523 5.173625 47 H 3.462981 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424534 0.000000 9 N 9.170179 11.255074 7.627727 0.000000 10 C 1.320773 1.357194 5.728231 9.941753 0.000000 11 C 2.201628 1.321097 5.659486 11.329795 2.085211 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923216 3.169512 10.357364 6.774982 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031608 2.305366 7.756215 7.336378 18 C 5.232963 7.358983 1.377499 6.858758 6.538027 19 C 8.236745 10.379961 6.482613 1.162374 9.093439 20 C 5.620836 7.858192 2.461103 5.390008 6.842573 21 C 6.536829 8.789889 3.730627 4.829831 7.715251 22 C 7.260544 9.511166 4.874977 3.508204 8.330763 23 C 7.182164 9.390774 5.085882 2.591265 8.158205 24 C 6.356301 8.521720 4.248216 3.509325 7.333450 25 C 5.523142 7.716526 2.867580 4.831462 6.634462 26 C 4.024335 4.365369 4.423074 11.339433 4.652797 27 C 4.398177 4.471403 5.180076 11.507108 4.775495 28 C 5.483724 5.047999 6.529369 12.820886 5.623635 29 C 6.175318 5.506982 7.203679 13.910735 6.298109 30 C 5.915779 5.416887 6.684520 13.782179 6.205056 31 C 4.908992 4.866018 5.359353 12.562637 5.432096 32 H 2.100039 2.150098 6.347630 9.643272 1.081838 33 H 3.230380 2.148552 6.153837 12.274443 3.145358 34 H 3.243617 5.022898 1.912374 8.158650 4.380870 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889747 8.921490 3.349247 7.712522 8.190133 37 H 6.907908 9.116513 4.071844 5.633649 8.111502 38 H 8.093457 10.325559 5.833745 3.490123 9.132555 39 H 6.614107 8.664876 4.888203 3.492588 7.469760 40 H 5.108800 7.194980 2.520200 5.646024 6.196359 41 H 4.187991 4.537498 4.923209 10.699311 4.577854 42 H 7.122983 6.232866 8.277094 14.912509 7.123501 43 H 6.712341 6.088897 7.445593 14.694865 6.974675 44 H 3.258280 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953066 2.986134 9.629653 6.658038 47 H 6.632449 7.913466 3.468438 10.538475 7.736458 48 H 6.078358 6.931868 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669653 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368317 8.960325 8.921263 8.914421 9.256570 20 C 7.381183 5.359474 5.277397 4.930074 5.474199 21 C 8.374799 6.405180 6.524089 6.142543 6.763529 22 C 9.253515 7.483957 7.589946 7.340132 7.878866 23 C 9.250487 7.671627 7.622059 7.537870 7.927691 24 C 8.360692 6.825211 6.589774 6.593714 6.867650 25 C 7.383546 5.626597 5.334356 5.232069 5.558020 26 C 3.298782 2.514297 1.523581 2.534667 2.995186 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392498 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384362 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124988 5.740452 5.871527 4.948571 5.669221 37 H 8.621324 6.561100 6.817595 6.309312 7.040848 38 H 10.093651 8.347063 8.552874 8.271606 8.857404 39 H 8.607001 7.280603 6.930203 7.069577 7.210341 40 H 6.829443 5.136039 4.615327 4.607080 4.786758 41 H 4.007843 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762361 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742905 29 C 6.573631 8.983750 8.546845 12.902635 9.541017 30 C 5.868764 8.213548 7.959215 12.722954 9.089299 31 C 4.527305 6.851782 6.606902 11.482586 7.761150 32 H 6.761403 7.935459 7.048825 8.888726 7.142684 33 H 5.722138 7.618945 7.213452 11.283120 8.076522 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752880 6.897269 42 H 7.638074 10.050684 9.623495 13.920342 10.611524 43 H 6.514260 8.774737 8.661642 13.617504 9.866466 44 H 3.378933 5.135188 5.003135 9.874842 6.123337 45 H 2.552588 3.919484 3.531077 8.120780 4.475382 46 H 2.763942 4.792924 4.183514 8.565963 5.078977 47 H 2.689585 4.480680 4.392892 9.428872 5.578474 48 H 3.434301 5.703897 5.399617 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072268 9.025011 7.915840 6.705362 27 C 8.696273 9.603530 9.356627 8.133953 7.049416 28 C 10.079058 10.986582 10.715480 9.471082 8.410990 29 C 10.840775 11.847949 11.703193 10.513531 9.372114 30 C 10.323615 11.430705 11.448783 10.353776 9.123401 31 C 8.969947 10.100836 10.180203 9.137475 7.875348 32 H 7.923966 8.372043 8.095496 7.325274 6.817683 33 H 9.097268 10.060754 10.115158 9.208499 8.151378 34 H 5.105020 5.998744 5.843248 4.725106 3.531870 35 H 6.800757 8.070039 8.397787 7.540985 6.166331 36 H 2.928446 4.248960 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040577 8.662398 7.387673 6.404448 42 H 11.918152 12.914318 12.740726 11.530529 10.411049 43 H 11.054323 12.213618 12.314747 11.265676 10.002680 44 H 7.090132 8.247342 8.556997 7.778502 6.542501 45 H 5.418981 6.518320 6.813469 6.092272 4.902053 46 H 6.434169 7.420874 7.299969 6.144537 4.914860 47 H 6.773754 7.929633 8.085243 7.122447 5.811274 48 H 7.826410 8.928560 8.928056 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608463 6.429617 7.194191 7.206736 33 H 3.141602 3.657006 4.065590 4.061807 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336200 9.142067 10.511752 11.159751 10.518162 38 H 10.051627 10.628406 12.013623 12.845570 12.382225 39 H 8.137907 8.171055 9.453998 10.589007 10.571232 40 H 5.884082 6.111618 7.450827 8.461108 8.304420 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012219 4.960235 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849490 8.739707 8.543066 5.218979 5.204583 37 H 9.141228 8.386664 9.278439 5.634994 6.814608 38 H 11.036370 9.131552 10.904445 7.023336 8.939191 39 H 9.432246 7.372501 9.479982 5.012400 8.078928 40 H 7.115655 6.447291 7.558704 2.743543 5.623998 41 H 3.368800 5.267271 4.217348 3.169807 4.519809 42 H 3.389592 7.975378 4.828813 6.929638 6.059532 43 H 2.135645 7.996770 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640362 2.559997 45 H 4.103362 4.595578 3.788893 2.553410 3.023854 46 H 4.246714 7.401175 6.238254 2.643505 3.062083 47 H 4.425519 8.584372 6.822380 3.876356 2.513193 48 H 3.063954 7.871547 5.722870 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457146 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804660 10.087209 7.322803 5.421526 42 H 11.087155 12.242917 13.917218 11.564568 9.479917 43 H 9.721108 11.165589 13.133861 11.535431 9.225523 44 H 6.026048 7.104786 9.056849 8.291878 6.097323 45 H 4.824821 5.524753 7.339104 6.661972 4.587013 46 H 5.804359 6.869489 8.445816 6.372172 4.036732 47 H 5.371372 6.958489 8.858195 7.542234 5.155825 48 H 6.700590 8.106204 9.917878 8.081837 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394846 6.057784 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821752 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828920791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3506 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3050 2477. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000024 0.000000192 0.000000034 2 9 0.000000249 0.000000817 0.000000492 3 9 -0.000000014 0.000000740 0.000000108 4 8 0.000000005 0.000000077 -0.000000046 5 7 0.000000270 -0.000000199 0.000000563 6 7 0.000000298 -0.000000227 0.000000403 7 7 0.000000739 -0.000000207 0.000000817 8 7 -0.000000066 -0.000000086 -0.000000291 9 7 -0.000000453 -0.000001680 -0.000000902 10 6 0.000000448 -0.000000310 0.000000437 11 6 0.000000497 0.000000061 0.000000674 12 6 0.000000258 0.000000152 0.000000346 13 6 0.000000017 0.000000304 0.000000108 14 6 -0.000000053 0.000000396 -0.000000013 15 6 -0.000000241 0.000000636 -0.000000213 16 6 -0.000000119 0.000000200 -0.000000035 17 6 -0.000000198 -0.000000135 -0.000000150 18 6 -0.000000192 -0.000000207 -0.000000270 19 6 -0.000000413 -0.000001408 -0.000000801 20 6 -0.000000185 -0.000000593 -0.000000394 21 6 -0.000000199 -0.000000805 -0.000000330 22 6 -0.000000242 -0.000001107 -0.000000532 23 6 -0.000000281 -0.000001182 -0.000000624 24 6 -0.000000319 -0.000000928 -0.000000564 25 6 -0.000000296 -0.000000614 -0.000000545 26 6 0.000000071 0.000000541 0.000000218 27 6 0.000000016 0.000000533 0.000000127 28 6 0.000000029 0.000000784 0.000000178 29 6 0.000000157 0.000000993 0.000000385 30 6 0.000000218 0.000001018 0.000000470 31 6 0.000000188 0.000000785 0.000000377 32 1 0.000000426 -0.000000628 0.000000512 33 1 0.000000464 0.000000326 0.000000685 34 1 -0.000000073 -0.000000082 -0.000000075 35 1 0.000000034 0.000000599 0.000000145 36 1 -0.000000125 -0.000000226 -0.000000222 37 1 -0.000000121 -0.000000770 -0.000000295 38 1 -0.000000237 -0.000001262 -0.000000534 39 1 -0.000000407 -0.000000966 -0.000000742 40 1 -0.000000296 -0.000000458 -0.000000508 41 1 -0.000000048 0.000000337 -0.000000004 42 1 0.000000159 0.000001183 0.000000429 43 1 0.000000285 0.000001211 0.000000593 44 1 0.000000332 0.000000306 0.000000528 45 1 0.000000249 -0.000000065 0.000000295 46 1 -0.000000317 0.000000450 -0.000000355 47 1 -0.000000314 0.000000700 -0.000000312 48 1 -0.000000224 0.000000803 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001680 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000033 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -3.00D-11 DEPred=-1.07D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00307 0.00326 0.00406 0.00751 Eigenvalues --- 0.00950 0.00955 0.01082 0.01401 0.01643 Eigenvalues --- 0.01806 0.01918 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02255 0.02262 0.02274 0.02294 0.02405 Eigenvalues --- 0.02454 0.02500 0.03186 0.04574 0.04740 Eigenvalues --- 0.04873 0.05030 0.05467 0.05544 0.05595 Eigenvalues --- 0.05748 0.05938 0.06565 0.06735 0.07221 Eigenvalues --- 0.07416 0.08532 0.08599 0.09796 0.12726 Eigenvalues --- 0.15025 0.15500 0.15759 0.15894 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16026 0.16050 0.16161 0.16916 0.18296 Eigenvalues --- 0.18977 0.19418 0.20717 0.21907 0.22146 Eigenvalues --- 0.22217 0.22919 0.23125 0.23472 0.23888 Eigenvalues --- 0.24356 0.24593 0.24849 0.24923 0.25035 Eigenvalues --- 0.25149 0.25299 0.25755 0.26235 0.26828 Eigenvalues --- 0.27580 0.28788 0.29536 0.29854 0.30733 Eigenvalues --- 0.32418 0.33362 0.34456 0.34507 0.34543 Eigenvalues --- 0.34691 0.34695 0.34817 0.35182 0.35348 Eigenvalues --- 0.35419 0.35456 0.35482 0.35496 0.35518 Eigenvalues --- 0.35664 0.35963 0.35976 0.36495 0.36852 Eigenvalues --- 0.39864 0.40681 0.41092 0.41979 0.42442 Eigenvalues --- 0.42964 0.44295 0.45505 0.45832 0.46738 Eigenvalues --- 0.46828 0.46982 0.47489 0.47703 0.47935 Eigenvalues --- 0.48114 0.48513 0.49166 0.51068 0.52021 Eigenvalues --- 0.52511 0.53966 0.54398 0.56623 0.59591 Eigenvalues --- 0.62649 0.68177 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.12544274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92161729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 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2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14110 D30 0.92239 -0.00000 0.00000 -0.00001 -0.00001 0.92238 D31 3.03909 -0.00000 0.00000 -0.00001 -0.00001 3.03908 D32 -1.13062 -0.00000 0.00000 -0.00001 -0.00001 -1.13062 D33 3.05158 -0.00000 0.00000 -0.00001 -0.00001 3.05157 D34 -1.11490 -0.00000 0.00000 -0.00001 -0.00001 -1.11491 D35 0.99858 -0.00000 0.00000 -0.00000 -0.00000 0.99857 D36 -1.14310 -0.00000 0.00000 -0.00000 -0.00000 -1.14310 D37 0.97361 0.00000 0.00000 -0.00000 -0.00000 0.97360 D38 3.08709 -0.00000 0.00000 -0.00000 -0.00000 3.08708 D39 -1.05210 0.00000 0.00000 -0.00000 -0.00000 -1.05210 D40 1.07623 -0.00000 0.00000 -0.00000 -0.00000 1.07622 D41 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D42 3.11993 -0.00000 0.00000 -0.00000 -0.00000 3.11992 D43 -1.03494 -0.00000 0.00000 -0.00000 -0.00000 -1.03494 D44 1.02936 -0.00000 0.00000 -0.00000 -0.00000 1.02936 D45 1.01390 -0.00000 0.00000 -0.00000 -0.00000 1.01390 D46 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D47 -1.07666 -0.00000 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0.00000 0.00000 0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.308119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382594 9.366905 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949319 7 7 0 2.699240 12.613261 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042221 11.800590 5.588998 11 6 0 1.476797 12.202158 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183720 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114991 6.362613 10.059539 22 6 0 0.815610 5.789129 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268892 5.361921 9.013073 25 6 0 1.328601 5.934751 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292705 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996885 11.854825 6.095011 33 1 0 0.828087 12.596883 3.501701 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974572 4.140777 36 1 0 -2.733752 7.069972 8.956134 37 1 0 -1.028792 6.770000 10.479511 38 1 0 0.624079 5.737017 11.975680 39 1 0 3.197524 4.971244 8.610947 40 1 0 1.519690 5.988983 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253855 10.109017 6.146633 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256679 6.513199 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195324 3.083105 1.348469 7 N 7.625229 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009734 10.158724 10 C 7.206045 5.845279 6.167919 4.057589 2.080651 11 C 6.591858 4.021898 5.238921 3.800805 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244534 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749108 6.043873 21 C 4.695788 8.720699 10.828842 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302074 9.900022 5.603859 7.127834 25 C 4.977784 7.982726 8.962360 4.465689 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920451 6.814227 4.782424 3.122707 33 H 6.776764 3.415756 5.039116 4.288978 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601075 6.039942 6.840443 37 H 4.419718 8.732419 11.359620 6.576985 7.296841 38 H 6.766780 10.808883 12.674554 7.981894 8.802118 39 H 7.118227 9.741424 9.737778 5.790564 7.452456 40 H 4.921527 7.361521 7.951025 3.613987 5.602404 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255052 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941732 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336373 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236733 10.379940 6.482613 1.162374 9.093419 20 C 5.620828 7.858182 2.461103 5.390009 6.842561 21 C 6.536845 8.789908 3.730630 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182154 9.390757 5.085882 2.591265 8.158186 24 C 6.356266 8.521673 4.248214 3.509325 7.333403 25 C 5.523104 7.716480 2.867576 4.831462 6.634415 26 C 4.024348 4.365369 4.423073 11.339432 4.652807 27 C 4.398195 4.471399 5.180075 11.507105 4.775508 28 C 5.483744 5.048000 6.529367 12.820882 5.623653 29 C 6.175336 5.506990 7.203678 13.910732 6.298128 30 C 5.915794 5.416898 6.684520 13.782178 6.205072 31 C 4.909004 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347618 9.643244 1.081838 33 H 3.230380 2.148553 6.153832 12.274432 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889741 8.921495 3.349247 7.712525 8.190129 37 H 6.907945 9.116559 4.071850 5.633648 8.111541 38 H 8.093483 10.325590 5.833749 3.490123 9.132581 39 H 6.614053 8.664803 4.888199 3.492589 7.469690 40 H 5.108737 7.194906 2.520193 5.646024 6.196285 41 H 4.188010 4.537488 4.923207 10.699307 4.577864 42 H 7.123002 6.232875 8.277093 14.912507 7.123522 43 H 6.712354 6.088912 7.445594 14.694865 6.974692 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632350 6.953056 2.986135 9.629655 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078366 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812232 3.912267 4.669650 18 C 6.666153 4.379553 4.264953 3.667700 4.343322 19 C 10.368304 8.960328 8.921263 8.914422 9.256571 20 C 7.381179 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405205 6.524102 6.142547 6.763524 22 C 9.253533 7.483978 7.589957 7.340135 7.878862 23 C 9.250477 7.671631 7.622060 7.537870 7.927691 24 C 8.360655 6.825198 6.589764 6.593712 6.867655 25 C 7.383510 5.626581 5.334345 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384348 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125000 5.740460 5.871529 4.948571 5.669217 37 H 8.621372 6.561141 6.817617 6.309319 7.040841 38 H 10.093684 8.347093 8.552890 8.271611 8.857399 39 H 8.606942 7.280577 6.930185 7.069572 7.210349 40 H 6.829379 5.136004 4.615302 4.607074 4.786769 41 H 4.007825 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004202 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935449 7.048812 8.888699 7.142667 33 H 5.722140 7.618960 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378941 5.135202 5.003146 9.874848 6.123347 45 H 2.552588 3.919493 3.531085 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915829 6.705350 27 C 8.696282 9.603537 9.356625 8.133940 7.049403 28 C 10.079067 10.986589 10.715478 9.471069 8.410977 29 C 10.840785 11.847957 11.703192 10.513519 9.372102 30 C 10.323627 11.430715 11.448783 10.353765 9.123390 31 C 8.969960 10.100846 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095471 7.325220 6.817631 33 H 9.097295 10.060775 10.115151 9.208465 8.151345 34 H 5.105030 5.998752 5.843248 4.725095 3.531857 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387659 6.404433 42 H 11.918162 12.914326 12.740725 11.530517 10.411037 43 H 11.054336 12.213629 12.314748 11.265667 10.002670 44 H 7.090161 8.247367 8.557004 7.778493 6.542490 45 H 5.419009 6.518344 6.813476 6.092261 4.902039 46 H 6.434164 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929624 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608482 6.429642 7.194216 7.206757 33 H 3.141584 3.656976 4.065560 4.061786 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209194 37 H 8.336222 9.142085 10.511771 11.159771 10.518184 38 H 10.051642 10.628419 12.013637 12.845584 12.382241 39 H 8.137887 8.171033 9.453976 10.588986 10.571213 40 H 5.884058 6.111592 7.450802 8.461085 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957633 5.403754 48 H 2.662978 3.187352 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960218 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739698 8.543084 5.218980 5.204583 37 H 9.141251 8.386698 9.278492 5.635012 6.814618 38 H 11.036387 9.131575 10.904481 7.023348 8.939197 39 H 9.432227 7.372421 9.479926 5.012381 8.078922 40 H 7.115634 6.447212 7.558644 2.743512 5.623991 41 H 3.368800 5.267288 4.217315 3.169806 4.519809 42 H 3.389592 7.975406 4.828794 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238236 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722856 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087220 7.322780 5.421497 42 H 11.087156 12.242936 13.917232 11.564547 9.479894 43 H 9.721111 11.165612 13.133878 11.535413 9.225503 44 H 6.026063 7.104831 9.056884 8.291856 6.097295 45 H 4.824829 5.524798 7.339137 6.661949 4.586980 46 H 5.804355 6.869481 8.445809 6.372183 4.036747 47 H 5.371364 6.958472 8.858181 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830113117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000023 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3140 1526. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000083 0.000000208 -0.000000018 2 9 0.000000247 0.000000809 0.000000469 3 9 -0.000000019 0.000000754 0.000000104 4 8 -0.000000026 0.000000085 -0.000000156 5 7 0.000000326 0.000000093 0.000000350 6 7 0.000000445 -0.000000425 0.000000547 7 7 0.000000334 -0.000000174 0.000000653 8 7 -0.000000165 -0.000000050 -0.000000203 9 7 -0.000000388 -0.000001701 -0.000000849 10 6 0.000000474 -0.000000446 0.000000519 11 6 0.000000502 0.000000132 0.000000684 12 6 0.000000301 0.000000046 0.000000335 13 6 0.000000112 0.000000355 0.000000167 14 6 -0.000000031 0.000000393 0.000000017 15 6 -0.000000254 0.000000587 -0.000000206 16 6 -0.000000077 0.000000193 -0.000000131 17 6 -0.000000071 -0.000000073 -0.000000261 18 6 -0.000000167 -0.000000376 -0.000000067 19 6 -0.000000586 -0.000001349 -0.000000953 20 6 -0.000000211 -0.000000546 -0.000000385 21 6 -0.000000182 -0.000000788 -0.000000443 22 6 -0.000000058 -0.000001135 -0.000000582 23 6 -0.000000297 -0.000001165 -0.000000552 24 6 -0.000000421 -0.000000930 -0.000000547 25 6 -0.000000235 -0.000000689 -0.000000461 26 6 0.000000123 0.000000538 0.000000210 27 6 0.000000060 0.000000517 0.000000100 28 6 0.000000016 0.000000762 0.000000227 29 6 0.000000165 0.000001014 0.000000359 30 6 0.000000225 0.000001016 0.000000457 31 6 0.000000123 0.000000837 0.000000364 32 1 0.000000491 -0.000000623 0.000000546 33 1 0.000000540 0.000000284 0.000000808 34 1 -0.000000111 -0.000000073 -0.000000020 35 1 0.000000032 0.000000613 0.000000146 36 1 -0.000000085 -0.000000244 -0.000000173 37 1 -0.000000125 -0.000000711 -0.000000292 38 1 -0.000000224 -0.000001226 -0.000000545 39 1 -0.000000447 -0.000000990 -0.000000727 40 1 -0.000000330 -0.000000488 -0.000000517 41 1 -0.000000062 0.000000356 -0.000000005 42 1 0.000000164 0.000001180 0.000000435 43 1 0.000000276 0.000001210 0.000000604 44 1 0.000000344 0.000000283 0.000000478 45 1 0.000000216 -0.000000018 0.000000359 46 1 -0.000000317 0.000000461 -0.000000360 47 1 -0.000000324 0.000000687 -0.000000319 48 1 -0.000000220 0.000000806 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001701 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000047 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 1.68D-11 DEPred=-9.31D-12 R=-1.81D+00 Trust test=-1.81D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00194 0.00291 0.00327 0.00406 0.00765 Eigenvalues --- 0.00949 0.00963 0.01080 0.01401 0.01643 Eigenvalues --- 0.01806 0.01919 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02192 Eigenvalues --- 0.02202 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02257 0.02262 0.02274 0.02295 0.02410 Eigenvalues --- 0.02452 0.02500 0.03193 0.04574 0.04741 Eigenvalues --- 0.04922 0.05029 0.05464 0.05542 0.05598 Eigenvalues --- 0.05729 0.05965 0.06600 0.06738 0.07221 Eigenvalues --- 0.07420 0.08533 0.08598 0.09803 0.12715 Eigenvalues --- 0.14977 0.15497 0.15790 0.15892 0.15952 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16026 0.16050 0.16155 0.16911 0.18364 Eigenvalues --- 0.18983 0.19413 0.20683 0.21931 0.22200 Eigenvalues --- 0.22269 0.22928 0.23126 0.23482 0.23885 Eigenvalues --- 0.24350 0.24591 0.24846 0.24923 0.25036 Eigenvalues --- 0.25148 0.25301 0.25754 0.26266 0.26797 Eigenvalues --- 0.27557 0.28789 0.29536 0.29826 0.30724 Eigenvalues --- 0.32414 0.33355 0.34457 0.34507 0.34543 Eigenvalues --- 0.34689 0.34711 0.34816 0.35180 0.35349 Eigenvalues --- 0.35419 0.35453 0.35482 0.35496 0.35519 Eigenvalues --- 0.35664 0.35957 0.35976 0.36494 0.36871 Eigenvalues --- 0.39889 0.40680 0.41026 0.41952 0.42446 Eigenvalues --- 0.42962 0.44316 0.45502 0.45933 0.46744 Eigenvalues --- 0.46838 0.46980 0.47492 0.47695 0.47977 Eigenvalues --- 0.48113 0.48504 0.49169 0.51123 0.52007 Eigenvalues --- 0.52539 0.53972 0.54405 0.56614 0.59580 Eigenvalues --- 0.62588 0.68202 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.38549510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00001 0.00001 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 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0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000031 0.000004 NO Predicted change in Energy=-1.909958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.975538 6.693351 2 9 0 -1.999295 10.813145 2.800568 3 9 0 2.382607 9.366923 -0.039965 4 8 0 1.081475 8.427444 4.474813 5 7 0 1.112723 11.201111 5.092208 6 7 0 2.117578 10.929019 5.949297 7 7 0 2.699206 12.613294 4.557546 8 7 0 -0.488848 7.381080 6.490146 9 7 0 3.764174 4.213625 11.972959 10 6 0 3.042213 11.800604 5.588980 11 6 0 1.476764 12.202182 4.271328 12 6 0 -0.110677 10.433578 5.114465 13 6 0 -0.055617 9.193674 4.182002 14 6 0 -1.352207 8.341254 4.377536 15 6 0 -1.363530 7.116936 3.455189 16 6 0 -1.474791 7.893207 5.807155 17 6 0 -2.183717 7.277527 8.049445 18 6 0 -0.864188 7.032598 7.768890 19 6 0 2.979990 4.694070 11.262085 20 6 0 0.123379 6.438854 8.679762 21 6 0 -0.114970 6.362660 10.059545 22 6 0 0.815629 5.789175 10.909374 23 6 0 2.015260 5.284077 10.388636 24 6 0 2.268866 5.361865 9.013068 25 6 0 1.328578 5.934698 8.171801 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182929 9.292711 1.975279 28 6 0 1.296073 9.724359 0.662989 29 6 0 0.330581 10.509361 0.053114 30 6 0 -0.787955 10.870532 0.796548 31 6 0 -0.899098 10.438700 2.107759 32 1 0 3.996885 11.854840 6.094979 33 1 0 0.828037 12.596917 3.501736 34 1 0 0.904314 7.985724 5.327958 35 1 0 -2.211717 8.974561 4.140770 36 1 0 -2.733748 7.069976 8.956133 37 1 0 -1.028750 6.770091 10.479519 38 1 0 0.624116 5.737103 11.975692 39 1 0 3.197479 4.971148 8.610938 40 1 0 1.519650 5.988892 7.105914 41 1 0 1.957309 8.680207 2.419940 42 1 0 0.453416 10.828092 -0.975812 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940594 11.085151 4.835922 45 1 0 -0.253850 10.109004 6.146637 46 1 0 -0.481156 6.499084 3.637251 47 1 0 -2.256667 6.513189 3.635039 48 1 0 -1.363543 7.424946 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912912 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439562 3.884172 5.596074 2.841721 0.000000 6 N 5.924573 5.184261 6.195292 3.083097 1.348469 7 N 7.625220 5.329486 5.637044 4.488344 2.190217 8 N 2.553774 5.260561 7.404808 2.760863 4.371716 9 N 9.343261 12.684794 13.144411 9.009736 10.158734 10 C 7.206046 5.845265 6.167893 4.057595 2.080651 11 C 6.591842 4.021884 5.238940 3.800830 1.344810 12 C 4.083763 3.010825 5.824291 2.419702 1.444407 13 C 4.031161 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712796 3.807188 5.595720 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331296 9.521315 4.976121 5.916610 18 C 2.540814 6.345488 8.773195 4.072118 5.333788 19 C 8.183770 11.568648 12.244540 7.975557 9.159457 20 C 3.979953 7.629226 9.471606 4.749109 6.043876 21 C 4.695789 8.720679 10.828831 6.073224 7.042178 22 C 6.069738 9.945692 11.625133 6.959505 7.950895 23 C 6.759701 10.211073 11.205368 6.762101 7.992372 24 C 6.292596 9.302086 9.900042 5.603877 7.127875 25 C 4.977781 7.982739 8.962380 4.465711 6.104555 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672514 29 C 7.833788 3.615124 2.350454 4.944658 5.146138 30 C 6.920193 2.342378 3.607361 4.795110 4.708986 31 C 5.599932 1.353007 4.065834 3.683851 3.679080 32 H 7.991430 6.920437 6.814188 4.782426 3.122707 33 H 6.776739 3.415741 5.039165 4.289010 2.135163 34 H 4.102362 4.776291 5.736519 0.976913 3.230747 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241665 10.601077 6.039941 6.840434 37 H 4.419720 8.732384 11.359596 6.576957 7.296778 38 H 6.766782 10.808857 12.674537 7.981874 8.802072 39 H 7.118224 9.741447 9.737812 5.790595 7.452524 40 H 4.921522 7.361548 7.951061 3.614032 5.602484 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867516 4.503007 2.594725 5.988896 6.115120 43 H 7.361157 2.554501 4.507395 5.764526 5.439578 44 H 4.149035 2.310303 6.145749 3.358953 2.072496 45 H 3.492316 3.839085 6.765769 2.721348 2.042557 46 H 4.205340 4.649291 5.472436 2.619522 5.173626 47 H 3.462984 4.387733 6.570564 3.938628 5.954221 48 H 4.608693 3.469751 4.877634 3.355594 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435520 6.424538 0.000000 9 N 9.170185 11.255085 7.627726 0.000000 10 C 1.320773 1.357193 5.728236 9.941764 0.000000 11 C 2.201628 1.321097 5.659489 11.329802 2.085210 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295077 4.407254 2.966600 10.004534 4.286284 14 C 4.605037 5.890388 2.475974 10.045154 5.722380 15 C 5.733294 6.923219 3.169512 10.357363 6.774982 16 C 4.705472 6.423628 1.304161 8.888376 5.976511 17 C 6.020394 8.031606 2.305366 7.756214 7.336379 18 C 5.232966 7.358985 1.377499 6.858757 6.538031 19 C 8.236750 10.379970 6.482612 1.162374 9.093449 20 C 5.620840 7.858196 2.461103 5.390007 6.842579 21 C 6.536821 8.789880 3.730626 4.829831 7.715244 22 C 7.260538 9.511160 4.874976 3.508203 8.330759 23 C 7.182170 9.390783 5.085882 2.591264 8.158214 24 C 6.356318 8.521742 4.248217 3.509324 7.333472 25 C 5.523159 7.716547 2.867581 4.831462 6.634483 26 C 4.024330 4.365370 4.423074 11.339433 4.652793 27 C 4.398169 4.471406 5.180077 11.507109 4.775490 28 C 5.483715 5.048000 6.529369 12.820887 5.623628 29 C 6.175309 5.506980 7.203680 13.910736 6.298101 30 C 5.915772 5.416883 6.684520 13.782179 6.205049 31 C 4.908987 4.866015 5.359353 12.562636 5.432091 32 H 2.100039 2.150098 6.347636 9.643285 1.081838 33 H 3.230380 2.148552 6.153839 12.274449 3.145358 34 H 3.243618 5.022905 1.912375 8.158650 4.380874 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889749 8.921487 3.349247 7.712521 8.190134 37 H 6.907892 9.116493 4.071842 5.633649 8.111484 38 H 8.093445 10.325545 5.833744 3.490123 9.132542 39 H 6.614132 8.664910 4.888204 3.492588 7.469794 40 H 5.108829 7.195014 2.520203 5.646024 6.196393 41 H 4.187983 4.537504 4.923210 10.699313 4.577850 42 H 7.122974 6.232862 8.277094 14.912510 7.123493 43 H 6.712335 6.088891 7.445593 14.694865 6.974668 44 H 3.258281 3.957380 4.081749 10.967680 4.116032 45 H 2.516950 4.185357 2.759491 9.211191 3.746535 46 H 5.632343 6.953072 2.986133 9.629651 6.658040 47 H 6.632448 7.913468 3.468438 10.538475 7.736458 48 H 6.078355 6.931870 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377469 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881588 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205936 4.782495 4.812228 3.912268 4.669655 18 C 6.666152 4.379545 4.264950 3.667700 4.343324 19 C 10.368323 8.960324 8.921262 8.914421 9.256569 20 C 7.381185 5.359472 5.277397 4.930074 5.474199 21 C 8.374789 6.405170 6.524084 6.142541 6.763531 22 C 9.253508 7.483949 7.589941 7.340131 7.878867 23 C 9.250492 7.671626 7.622059 7.537870 7.927690 24 C 8.360710 6.825219 6.589778 6.593715 6.867648 25 C 7.383564 5.626605 5.334362 5.232071 5.558018 26 C 3.298785 2.514297 1.523581 2.534667 2.995186 27 C 3.717957 3.581827 2.532475 3.619809 3.661773 28 C 4.380909 4.722031 3.806855 4.766993 4.654946 29 C 4.687506 5.081115 4.350621 5.121825 5.094377 30 C 4.356184 4.392498 3.848308 4.420306 4.635638 31 C 3.665463 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581294 4.861189 5.902145 34 H 4.384368 2.658529 1.921933 2.474185 3.066785 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124984 5.740448 5.871526 4.948571 5.669223 37 H 8.621302 6.561082 6.817585 6.309308 7.040851 38 H 10.093636 8.347050 8.552867 8.271604 8.857407 39 H 8.607028 7.280616 6.930212 7.069579 7.210337 40 H 6.829472 5.136056 4.615339 4.607083 4.786753 41 H 4.007851 3.822479 2.724038 3.860047 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004191 5.073351 4.697584 5.095393 5.348919 44 H 2.722158 1.091281 2.188260 2.812208 4.222798 45 H 3.300486 1.091433 2.176446 2.731492 4.174656 46 H 6.063071 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862252 4.237132 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227634 0.000000 21 C 4.719587 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798744 24 C 5.540807 4.942046 3.762360 2.451474 2.423657 25 C 4.157666 3.762230 2.485145 3.717011 1.401678 26 C 3.860750 6.240825 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517685 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742906 29 C 6.573631 8.983750 8.546845 12.902636 9.541018 30 C 5.868764 8.213547 7.959214 12.722954 9.089299 31 C 4.527305 6.851780 6.606901 11.482586 7.761150 32 H 6.761406 7.935462 7.048830 8.888738 7.142691 33 H 5.722138 7.618939 7.213450 11.283125 8.076523 34 H 2.428648 4.176598 3.161360 7.096286 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603722 2.939026 37 H 4.826109 2.738010 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673442 3.406809 39 H 6.183021 5.881490 4.632037 2.674445 3.407197 40 H 3.778871 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752881 6.897270 42 H 7.638074 10.050684 9.623495 13.920342 10.611524 43 H 6.514260 8.774735 8.661642 13.617504 9.866465 44 H 3.378930 5.135181 5.003131 9.874840 6.123334 45 H 2.552587 3.919480 3.531074 8.120778 4.475379 46 H 2.763941 4.792926 4.183514 8.565962 5.078977 47 H 2.689586 4.480683 4.392893 9.428871 5.578475 48 H 3.434301 5.703899 5.399618 10.234304 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072264 9.025012 7.915845 6.705367 27 C 8.696269 9.603526 9.356628 8.133959 7.049422 28 C 10.079054 10.986578 10.715481 9.471088 8.410996 29 C 10.840771 11.847945 11.703194 10.513536 9.372120 30 C 10.323610 11.430700 11.448783 10.353781 9.123406 31 C 8.969942 10.100831 10.180203 9.137480 7.875353 32 H 7.923961 8.372040 8.095507 7.325300 6.817707 33 H 9.097256 10.060745 10.115162 9.208515 8.151393 34 H 5.105016 5.998741 5.843249 4.725111 3.531877 35 H 6.800755 8.070037 8.397787 7.540987 6.166333 36 H 2.928449 4.248962 5.272056 5.286495 4.290283 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247965 9.040574 8.662400 7.387679 6.404454 42 H 11.918148 12.914315 12.740727 11.530534 10.411054 43 H 11.054318 12.213613 12.314747 11.265681 10.002685 44 H 7.090121 8.247332 8.556994 7.778508 6.542507 45 H 5.418969 6.518310 6.813467 6.092278 4.902061 46 H 6.434171 7.420875 7.299968 6.144534 4.914857 47 H 6.773759 7.929638 8.085243 7.122443 5.811269 48 H 7.826411 8.928561 8.928056 7.816277 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623577 5.608456 6.429608 7.194181 7.206728 33 H 3.141610 3.657019 4.065603 4.061816 3.593031 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294926 8.307421 9.594866 10.024133 9.209190 37 H 8.336191 9.142058 10.511744 11.159743 10.518152 38 H 10.051620 10.628400 12.013617 12.845563 12.382218 39 H 8.137916 8.171065 9.454008 10.589017 10.571240 40 H 5.884093 6.111630 7.450838 8.461118 8.304430 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321333 3.651805 4.733622 5.439419 5.222382 47 H 4.004460 4.723491 5.636192 5.957637 5.403757 48 H 2.662980 3.187355 3.924481 4.233588 3.846571 31 32 33 34 35 31 C 0.000000 32 H 6.471014 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012222 4.960242 0.000000 35 H 2.828393 7.117701 4.771785 3.478054 0.000000 36 H 7.849489 8.739711 8.543058 5.218980 5.204583 37 H 9.141218 8.386648 9.278417 5.634987 6.814605 38 H 11.036363 9.131542 10.904429 7.023331 8.939189 39 H 9.432254 7.372538 9.480008 5.012408 8.078931 40 H 7.115665 6.447327 7.558731 2.743557 5.624001 41 H 3.368800 5.267265 4.217363 3.169807 4.519809 42 H 3.389592 7.975367 4.828822 6.929638 6.059532 43 H 2.135645 7.996761 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682078 3.640361 2.559996 45 H 4.103362 4.595580 3.788891 2.553409 3.023856 46 H 4.246716 7.401175 6.238262 2.643504 3.062083 47 H 4.425519 8.584373 6.822383 3.876356 2.513193 48 H 3.063955 7.871544 5.722876 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306004 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762714 4.299514 4.957834 2.473057 0.000000 41 H 8.204919 8.804652 10.087203 7.322814 5.421538 42 H 11.087155 12.242908 13.917212 11.564578 9.479927 43 H 9.721106 11.165579 13.133853 11.535439 9.225532 44 H 6.026042 7.104766 9.056835 8.291889 6.097337 45 H 4.824817 5.524733 7.339089 6.661983 4.587029 46 H 5.804360 6.869493 8.445818 6.372167 4.036724 47 H 5.371375 6.958498 8.858201 7.542227 5.155816 48 H 6.700592 8.106206 9.917879 8.081834 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982106 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490739 6.394848 6.057786 4.762342 4.402296 47 H 4.891833 6.871891 5.983861 4.906833 4.821752 48 H 3.550199 5.130736 4.544285 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828338022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000032 0.000006 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000020 0.000000195 0.000000033 2 9 0.000000282 0.000000801 0.000000475 3 9 0.000000001 0.000000736 0.000000089 4 8 0.000000029 0.000000111 -0.000000114 5 7 0.000000392 -0.000000185 0.000000597 6 7 0.000000199 -0.000000148 0.000000412 7 7 0.000000779 -0.000000131 0.000000724 8 7 -0.000000113 -0.000000069 -0.000000285 9 7 -0.000000490 -0.000001659 -0.000000939 10 6 0.000000407 -0.000000443 0.000000482 11 6 0.000000385 -0.000000009 0.000000707 12 6 0.000000315 0.000000154 0.000000319 13 6 0.000000009 0.000000372 0.000000070 14 6 -0.000000050 0.000000329 -0.000000031 15 6 -0.000000238 0.000000651 -0.000000204 16 6 -0.000000126 0.000000187 0.000000047 17 6 -0.000000166 -0.000000120 -0.000000160 18 6 -0.000000129 -0.000000219 -0.000000318 19 6 -0.000000250 -0.000001501 -0.000000643 20 6 -0.000000189 -0.000000583 -0.000000438 21 6 -0.000000203 -0.000000799 -0.000000340 22 6 -0.000000327 -0.000001069 -0.000000520 23 6 -0.000000321 -0.000001160 -0.000000664 24 6 -0.000000329 -0.000000902 -0.000000660 25 6 -0.000000323 -0.000000597 -0.000000554 26 6 0.000000079 0.000000524 0.000000208 27 6 -0.000000000 0.000000531 0.000000155 28 6 0.000000020 0.000000776 0.000000195 29 6 0.000000177 0.000000997 0.000000361 30 6 0.000000188 0.000001024 0.000000510 31 6 0.000000161 0.000000789 0.000000384 32 1 0.000000462 -0.000000612 0.000000524 33 1 0.000000482 0.000000340 0.000000687 34 1 -0.000000091 -0.000000137 0.000000029 35 1 0.000000036 0.000000604 0.000000147 36 1 -0.000000150 -0.000000235 -0.000000206 37 1 -0.000000130 -0.000000786 -0.000000293 38 1 -0.000000241 -0.000001275 -0.000000522 39 1 -0.000000391 -0.000000963 -0.000000741 40 1 -0.000000287 -0.000000457 -0.000000492 41 1 -0.000000059 0.000000343 -0.000000008 42 1 0.000000158 0.000001185 0.000000421 43 1 0.000000285 0.000001213 0.000000583 44 1 0.000000334 0.000000308 0.000000547 45 1 0.000000266 -0.000000064 0.000000270 46 1 -0.000000321 0.000000459 -0.000000359 47 1 -0.000000316 0.000000693 -0.000000317 48 1 -0.000000223 0.000000804 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000509 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 0.000000048 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= 6.37D-12 DEPred=-1.91D-11 R=-3.33D-01 Trust test=-3.33D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00191 0.00310 0.00328 0.00408 0.00752 Eigenvalues --- 0.00950 0.00955 0.01075 0.01404 0.01643 Eigenvalues --- 0.01806 0.01919 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02256 0.02262 0.02274 0.02294 0.02405 Eigenvalues --- 0.02454 0.02500 0.03185 0.04574 0.04738 Eigenvalues --- 0.04874 0.05033 0.05468 0.05545 0.05595 Eigenvalues --- 0.05752 0.05941 0.06567 0.06733 0.07225 Eigenvalues --- 0.07415 0.08530 0.08592 0.09795 0.12729 Eigenvalues --- 0.15036 0.15499 0.15736 0.15895 0.15951 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16026 0.16050 0.16160 0.16922 0.18308 Eigenvalues --- 0.18973 0.19418 0.20706 0.21910 0.22133 Eigenvalues --- 0.22223 0.22922 0.23124 0.23477 0.23889 Eigenvalues --- 0.24354 0.24591 0.24849 0.24921 0.25036 Eigenvalues --- 0.25151 0.25306 0.25755 0.26242 0.26834 Eigenvalues --- 0.27580 0.28803 0.29537 0.29858 0.30737 Eigenvalues --- 0.32421 0.33366 0.34457 0.34507 0.34542 Eigenvalues --- 0.34690 0.34693 0.34817 0.35190 0.35349 Eigenvalues --- 0.35419 0.35453 0.35482 0.35496 0.35520 Eigenvalues --- 0.35665 0.35965 0.35976 0.36488 0.36850 Eigenvalues --- 0.39877 0.40689 0.41013 0.41957 0.42443 Eigenvalues --- 0.42966 0.44280 0.45505 0.45836 0.46741 Eigenvalues --- 0.46836 0.46980 0.47489 0.47707 0.47935 Eigenvalues --- 0.48113 0.48514 0.49163 0.51036 0.52006 Eigenvalues --- 0.52517 0.53963 0.54394 0.56630 0.59590 Eigenvalues --- 0.62651 0.68172 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.76628107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91028929D-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 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.127105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366904 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112732 11.201109 5.092207 6 7 0 2.117568 10.929024 5.949320 7 7 0 2.699241 12.613261 4.557541 8 7 0 -0.488850 7.381091 6.490151 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042220 11.800591 5.589000 11 6 0 1.476799 12.202157 4.271311 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114992 6.362611 10.059539 22 6 0 0.815609 5.789128 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268893 5.361922 9.013073 25 6 0 1.328601 5.934753 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724347 0.662983 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787961 10.870528 0.796543 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996884 11.854826 6.095014 33 1 0 0.828090 12.596882 3.501699 34 1 0 0.904309 7.985732 5.327960 35 1 0 -2.211721 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028793 6.769997 10.479511 38 1 0 0.624078 5.737014 11.975680 39 1 0 3.197525 4.971246 8.610947 40 1 0 1.519691 5.988985 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453406 10.828076 -0.975820 43 1 0 -1.575999 11.482667 0.371977 44 1 0 -0.940587 11.085167 4.835913 45 1 0 -0.253855 10.109017 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841713 0.000000 6 N 5.924566 5.184269 6.195326 3.083105 1.348469 7 N 7.625229 5.329503 5.637040 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009734 10.158725 10 C 7.206044 5.845279 6.167922 4.057589 2.080651 11 C 6.591858 4.021898 5.238920 3.800804 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773192 4.072118 5.333789 19 C 8.183772 11.568651 12.244533 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749109 6.043874 21 C 4.695788 8.720699 10.828842 6.073239 7.042212 22 C 6.069737 9.945710 11.625142 6.959518 7.950922 23 C 6.759702 10.211076 11.205363 6.762100 7.992365 24 C 6.292599 9.302074 9.900021 5.603859 7.127833 25 C 4.977784 7.982726 8.962359 4.465689 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920451 6.814230 4.782424 3.122707 33 H 6.776764 3.415757 5.039114 4.288976 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448122 7.241672 10.601075 6.039942 6.840442 37 H 4.419718 8.732420 11.359621 6.576986 7.296843 38 H 6.766780 10.808884 12.674555 7.981894 8.802119 39 H 7.118227 9.741424 9.737777 5.790564 7.452455 40 H 4.921527 7.361520 7.951024 3.613987 5.602402 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938630 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424524 0.000000 9 N 9.170168 11.255052 7.627727 0.000000 10 C 1.320773 1.357193 5.728220 9.941731 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295085 4.407247 2.966601 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774983 16 C 4.705465 6.423623 1.304161 8.888377 5.976502 17 C 6.020386 8.031611 2.305366 7.756217 7.336373 18 C 5.232955 7.358978 1.377499 6.858758 6.538018 19 C 8.236733 10.379939 6.482613 1.162374 9.093418 20 C 5.620828 7.858182 2.461103 5.390008 6.842560 21 C 6.536846 8.789909 3.730631 4.829831 7.715266 22 C 7.260557 9.511180 4.874980 3.508203 8.330774 23 C 7.182154 9.390757 5.085882 2.591264 8.158186 24 C 6.356266 8.521671 4.248214 3.509325 7.333401 25 C 5.523103 7.716479 2.867576 4.831462 6.634414 26 C 4.024349 4.365370 4.423073 11.339432 4.652808 27 C 4.398197 4.471400 5.180075 11.507105 4.775510 28 C 5.483746 5.048001 6.529367 12.820883 5.623655 29 C 6.175338 5.506991 7.203678 13.910732 6.298130 30 C 5.915794 5.416899 6.684520 13.782178 6.205074 31 C 4.909004 4.866027 5.359354 12.562637 5.432110 32 H 2.100039 2.150098 6.347617 9.643243 1.081838 33 H 3.230380 2.148553 6.153832 12.274432 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889740 8.921495 3.349247 7.712526 8.190128 37 H 6.907946 9.116561 4.071851 5.633648 8.111542 38 H 8.093485 10.325592 5.833749 3.490123 9.132582 39 H 6.614052 8.664800 4.888199 3.492589 7.469687 40 H 5.108736 7.194903 2.520193 5.646024 6.196283 41 H 4.188012 4.537489 4.923207 10.699308 4.577866 42 H 7.123004 6.232876 8.277093 14.912507 7.123524 43 H 6.712355 6.088913 7.445594 14.694865 6.974693 44 H 3.258277 3.957386 4.081758 10.967688 4.116032 45 H 2.516940 4.185358 2.759495 9.211200 3.746530 46 H 5.632351 6.953056 2.986135 9.629654 6.658038 47 H 6.632450 7.913462 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812232 3.912267 4.669650 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368304 8.960329 8.921263 8.914421 9.256571 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374824 6.405207 6.524103 6.142547 6.763524 22 C 9.253534 7.483980 7.589957 7.340136 7.878862 23 C 9.250477 7.671632 7.622060 7.537870 7.927691 24 C 8.360654 6.825198 6.589764 6.593712 6.867655 25 C 7.383509 5.626581 5.334345 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125000 5.740461 5.871529 4.948571 5.669217 37 H 8.621374 6.561143 6.817619 6.309320 7.040841 38 H 10.093686 8.347095 8.552891 8.271611 8.857398 39 H 8.606940 7.280577 6.930185 7.069572 7.210349 40 H 6.829377 5.136003 4.615302 4.607074 4.786769 41 H 4.007825 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935448 7.048811 8.888698 7.142666 33 H 5.722140 7.618960 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378941 5.135203 5.003147 9.874849 6.123348 45 H 2.552588 3.919493 3.531085 8.120787 4.475391 46 H 2.763941 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480673 4.392888 9.428872 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072278 9.025011 7.915829 6.705350 27 C 8.696283 9.603538 9.356625 8.133940 7.049402 28 C 10.079067 10.986589 10.715478 9.471069 8.410977 29 C 10.840786 11.847958 11.703192 10.513519 9.372102 30 C 10.323628 11.430715 11.448783 10.353765 9.123390 31 C 8.969960 10.100847 10.180204 9.137466 7.875337 32 H 7.923976 8.372048 8.095471 7.325218 6.817629 33 H 9.097297 10.060776 10.115151 9.208464 8.151344 34 H 5.105030 5.998752 5.843248 4.725095 3.531856 35 H 6.800762 8.070043 8.397788 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387658 6.404432 42 H 11.918163 12.914327 12.740725 11.530517 10.411036 43 H 11.054337 12.213629 12.314748 11.265667 10.002670 44 H 7.090163 8.247368 8.557005 7.778493 6.542490 45 H 5.419011 6.518345 6.813477 6.092261 4.902039 46 H 6.434164 7.420869 7.299969 6.144544 4.914868 47 H 6.773742 7.929624 8.085242 7.122456 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608485 6.429645 7.194218 7.206758 33 H 3.141583 3.656974 4.065558 4.061785 3.593018 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336223 9.142086 10.511772 11.159772 10.518185 38 H 10.051643 10.628420 12.013637 12.845585 12.382242 39 H 8.137886 8.171032 9.453975 10.588986 10.571212 40 H 5.884057 6.111591 7.450801 8.461084 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957633 5.403754 48 H 2.662977 3.187352 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771792 3.478053 0.000000 36 H 7.849494 8.739696 8.543085 5.218980 5.204583 37 H 9.141252 8.386699 9.278495 5.635013 6.814618 38 H 11.036388 9.131575 10.904483 7.023349 8.939197 39 H 9.432227 7.372419 9.479924 5.012381 8.078922 40 H 7.115633 6.447209 7.558642 2.743511 5.623991 41 H 3.368800 5.267291 4.217313 3.169806 4.519809 42 H 3.389592 7.975408 4.828792 6.929638 6.059533 43 H 2.135646 7.996791 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871555 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322779 5.421496 42 H 11.087156 12.242937 13.917233 11.564547 9.479893 43 H 9.721111 11.165613 13.133879 11.535413 9.225503 44 H 6.026064 7.104834 9.056885 8.291856 6.097294 45 H 4.824829 5.524800 7.339139 6.661948 4.586979 46 H 5.804354 6.869481 8.445808 6.372183 4.036748 47 H 5.371364 6.958471 8.858180 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821749 48 H 3.550198 5.130730 4.544279 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830176531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000034 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1614 1397. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000137 0.000000203 -0.000000016 2 9 0.000000249 0.000000809 0.000000458 3 9 -0.000000014 0.000000755 0.000000094 4 8 -0.000000031 0.000000089 -0.000000204 5 7 0.000000329 0.000000107 0.000000357 6 7 0.000000449 -0.000000373 0.000000537 7 7 0.000000317 -0.000000111 0.000000569 8 7 -0.000000260 -0.000000027 -0.000000197 9 7 -0.000000448 -0.000001659 -0.000000907 10 6 0.000000445 -0.000000560 0.000000590 11 6 0.000000481 0.000000084 0.000000725 12 6 0.000000361 0.000000010 0.000000324 13 6 0.000000142 0.000000417 0.000000171 14 6 -0.000000039 0.000000372 0.000000016 15 6 -0.000000249 0.000000586 -0.000000198 16 6 0.000000018 0.000000171 -0.000000117 17 6 -0.000000042 -0.000000059 -0.000000265 18 6 -0.000000126 -0.000000401 -0.000000072 19 6 -0.000000366 -0.000001495 -0.000000752 20 6 -0.000000228 -0.000000537 -0.000000374 21 6 -0.000000179 -0.000000784 -0.000000516 22 6 -0.000000125 -0.000001104 -0.000000569 23 6 -0.000000409 -0.000001096 -0.000000617 24 6 -0.000000437 -0.000000903 -0.000000671 25 6 -0.000000261 -0.000000680 -0.000000442 26 6 0.000000142 0.000000527 0.000000205 27 6 0.000000057 0.000000512 0.000000107 28 6 0.000000003 0.000000755 0.000000245 29 6 0.000000175 0.000001021 0.000000340 30 6 0.000000213 0.000001016 0.000000472 31 6 0.000000108 0.000000848 0.000000357 32 1 0.000000502 -0.000000604 0.000000542 33 1 0.000000554 0.000000289 0.000000807 34 1 -0.000000116 -0.000000092 0.000000028 35 1 0.000000033 0.000000618 0.000000146 36 1 -0.000000080 -0.000000255 -0.000000162 37 1 -0.000000127 -0.000000721 -0.000000290 38 1 -0.000000215 -0.000001250 -0.000000523 39 1 -0.000000416 -0.000000990 -0.000000708 40 1 -0.000000324 -0.000000480 -0.000000509 41 1 -0.000000065 0.000000361 -0.000000006 42 1 0.000000166 0.000001178 0.000000435 43 1 0.000000274 0.000001211 0.000000603 44 1 0.000000342 0.000000286 0.000000468 45 1 0.000000204 0.000000001 0.000000364 46 1 -0.000000319 0.000000468 -0.000000364 47 1 -0.000000330 0.000000680 -0.000000322 48 1 -0.000000220 0.000000806 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000510 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 0.000000041 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 3.37D-11 DEPred=-2.13D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00194 0.00295 0.00326 0.00405 0.00760 Eigenvalues --- 0.00949 0.00960 0.01079 0.01402 0.01644 Eigenvalues --- 0.01806 0.01919 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02257 0.02262 0.02274 0.02294 0.02409 Eigenvalues --- 0.02453 0.02500 0.03192 0.04574 0.04742 Eigenvalues --- 0.04908 0.05030 0.05468 0.05543 0.05598 Eigenvalues --- 0.05732 0.05954 0.06589 0.06736 0.07224 Eigenvalues --- 0.07420 0.08534 0.08601 0.09802 0.12723 Eigenvalues --- 0.14997 0.15500 0.15780 0.15895 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16025 0.16050 0.16160 0.16917 0.18346 Eigenvalues --- 0.18989 0.19422 0.20710 0.21926 0.22203 Eigenvalues --- 0.22235 0.22932 0.23129 0.23483 0.23886 Eigenvalues --- 0.24351 0.24585 0.24847 0.24924 0.25038 Eigenvalues --- 0.25151 0.25306 0.25754 0.26277 0.26807 Eigenvalues --- 0.27567 0.28804 0.29538 0.29842 0.30727 Eigenvalues --- 0.32412 0.33361 0.34457 0.34506 0.34543 Eigenvalues --- 0.34690 0.34704 0.34817 0.35191 0.35350 Eigenvalues --- 0.35419 0.35450 0.35482 0.35496 0.35521 Eigenvalues --- 0.35665 0.35959 0.35977 0.36490 0.36869 Eigenvalues --- 0.39874 0.40703 0.41043 0.41962 0.42445 Eigenvalues --- 0.42966 0.44302 0.45505 0.45910 0.46734 Eigenvalues --- 0.46828 0.46979 0.47494 0.47694 0.48002 Eigenvalues --- 0.48115 0.48510 0.49167 0.51093 0.51991 Eigenvalues --- 0.52521 0.53966 0.54404 0.56616 0.59598 Eigenvalues --- 0.62622 0.68207 1.26474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.59100087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94020854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 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2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 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0.00000 -0.00000 -0.00000 -0.01303 D49 -3.13868 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D50 2.06831 0.00000 0.00000 -0.00000 -0.00000 2.06831 D51 -1.05734 0.00000 0.00000 -0.00000 -0.00000 -1.05734 D52 -2.11229 -0.00000 0.00000 -0.00000 -0.00000 -2.11229 D53 1.04524 -0.00000 0.00000 -0.00000 -0.00000 1.04524 D54 1.00649 -0.00000 0.00000 0.00000 0.00000 1.00649 D55 3.10172 0.00000 0.00000 0.00000 0.00000 3.10172 D56 -1.09031 0.00000 0.00000 0.00000 0.00000 -1.09031 D57 -1.13127 -0.00000 0.00000 0.00000 0.00000 -1.13127 D58 0.96397 -0.00000 0.00000 0.00000 0.00000 0.96397 D59 3.05512 0.00000 0.00000 0.00000 0.00000 3.05512 D60 3.08607 -0.00000 0.00000 0.00000 0.00000 3.08607 D61 -1.10189 -0.00000 0.00000 0.00000 0.00000 -1.10188 D62 0.98926 0.00000 0.00000 0.00000 0.00000 0.98926 D63 2.36268 -0.00000 0.00000 -0.00001 -0.00001 2.36268 D64 -0.80605 -0.00000 0.00000 -0.00000 -0.00000 -0.80605 D65 -1.77178 -0.00000 0.00000 -0.00001 -0.00001 -1.77178 D66 1.34267 -0.00000 0.00000 -0.00000 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3.14031 D85 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D88 0.01521 0.00000 0.00000 0.00000 0.00000 0.01521 D89 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00679 0.00000 0.00000 0.00000 0.00000 0.00679 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D95 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13333 0.00000 0.00000 -0.00000 -0.00000 -3.13333 D99 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D100 0.00471 0.00000 0.00000 -0.00000 -0.00000 0.00471 D101 -3.12630 0.00000 0.00000 0.00000 0.00000 -3.12630 D102 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.941002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382603 9.366918 -0.039967 4 8 0 1.081473 8.427446 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117575 10.929020 5.949304 7 7 0 2.699217 12.613283 4.557544 8 7 0 -0.488849 7.381084 6.490148 9 7 0 3.764178 4.213629 11.972958 10 6 0 3.042216 11.800599 5.588985 11 6 0 1.476775 12.202174 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193676 4.182002 14 6 0 -1.352209 8.341257 4.377537 15 6 0 -1.363534 7.116939 3.455191 16 6 0 -1.474793 7.893210 5.807157 17 6 0 -2.183718 7.277526 8.049445 18 6 0 -0.864188 7.032600 7.768890 19 6 0 2.979993 4.694073 11.262084 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114977 6.362645 10.059543 22 6 0 0.815622 5.789160 10.909371 23 6 0 2.015261 5.284080 10.388635 24 6 0 2.268874 5.361883 9.013070 25 6 0 1.328585 5.934716 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292709 1.975278 28 6 0 1.296070 9.724356 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996885 11.854834 6.094989 33 1 0 0.828053 12.596906 3.501725 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974565 4.140772 36 1 0 -2.733750 7.069974 8.956134 37 1 0 -1.028764 6.770060 10.479516 38 1 0 0.624104 5.737075 11.975688 39 1 0 3.197494 4.971180 8.610941 40 1 0 1.519663 5.988922 7.105918 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453413 10.828087 -0.975814 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940591 11.085156 4.835919 45 1 0 -0.253851 10.109008 6.146636 46 1 0 -0.481160 6.499087 3.637252 47 1 0 -2.256671 6.513192 3.635041 48 1 0 -1.363548 7.424948 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439564 3.884174 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195302 3.083100 1.348469 7 N 7.625223 5.329491 5.637042 4.488337 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371714 9 N 9.343261 12.684794 13.144409 9.009735 10.158730 10 C 7.206046 5.845270 6.167901 4.057593 2.080651 11 C 6.591848 4.021888 5.238934 3.800822 1.344810 12 C 4.083766 3.010825 5.824291 2.419701 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712794 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521314 4.976121 5.916613 18 C 2.540814 6.345489 8.773195 4.072117 5.333788 19 C 8.183771 11.568649 12.244538 7.975556 9.159453 20 C 3.979953 7.629227 9.471605 4.749108 6.043875 21 C 4.695788 8.720685 10.828834 6.073228 7.042188 22 C 6.069738 9.945697 11.625136 6.959509 7.950903 23 C 6.759701 10.211073 11.205367 6.762100 7.992369 24 C 6.292597 9.302082 9.900035 5.603871 7.127861 25 C 4.977782 7.982735 8.962373 4.465703 6.104540 26 C 5.259926 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708990 31 C 5.599934 1.353007 4.065834 3.683851 3.679082 32 H 7.991429 6.920442 6.814200 4.782425 3.122707 33 H 6.776747 3.415746 5.039150 4.289000 2.135163 34 H 4.102361 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241668 10.601077 6.039941 6.840437 37 H 4.419719 8.732395 11.359604 6.576966 7.296799 38 H 6.766781 10.808865 12.674543 7.981880 8.802087 39 H 7.118225 9.741439 9.737801 5.790585 7.452501 40 H 4.921524 7.361539 7.951049 3.614017 5.602457 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115123 43 H 7.361158 2.554501 4.507395 5.764526 5.439581 44 H 4.149042 2.310303 6.145749 3.358953 2.072496 45 H 3.492319 3.839084 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472433 2.619523 5.173625 47 H 3.462981 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424533 0.000000 9 N 9.170179 11.255074 7.627726 0.000000 10 C 1.320773 1.357194 5.728231 9.941753 0.000000 11 C 2.201628 1.321097 5.659485 11.329795 2.085211 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923216 3.169512 10.357364 6.774982 16 C 4.705470 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031608 2.305366 7.756215 7.336378 18 C 5.232963 7.358983 1.377499 6.858757 6.538027 19 C 8.236744 10.379960 6.482612 1.162374 9.093439 20 C 5.620836 7.858191 2.461103 5.390008 6.842573 21 C 6.536829 8.789889 3.730627 4.829831 7.715251 22 C 7.260544 9.511166 4.874977 3.508204 8.330764 23 C 7.182164 9.390774 5.085882 2.591265 8.158204 24 C 6.356301 8.521719 4.248216 3.509324 7.333449 25 C 5.523141 7.716525 2.867580 4.831462 6.634461 26 C 4.024335 4.365369 4.423074 11.339432 4.652797 27 C 4.398177 4.471403 5.180076 11.507107 4.775495 28 C 5.483724 5.047999 6.529369 12.820885 5.623635 29 C 6.175318 5.506982 7.203679 13.910734 6.298109 30 C 5.915779 5.416887 6.684520 13.782178 6.205056 31 C 4.908993 4.866018 5.359353 12.562636 5.432097 32 H 2.100039 2.150098 6.347630 9.643272 1.081838 33 H 3.230380 2.148552 6.153837 12.274443 3.145358 34 H 3.243618 5.022898 1.912374 8.158649 4.380870 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889747 8.921490 3.349247 7.712522 8.190133 37 H 6.907910 9.116515 4.071844 5.633649 8.111503 38 H 8.093458 10.325560 5.833745 3.490123 9.132556 39 H 6.614105 8.664874 4.888203 3.492588 7.469758 40 H 5.108798 7.194978 2.520200 5.646024 6.196357 41 H 4.187991 4.537498 4.923209 10.699311 4.577854 42 H 7.122983 6.232866 8.277094 14.912509 7.123502 43 H 6.712341 6.088897 7.445593 14.694865 6.974675 44 H 3.258280 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953066 2.986134 9.629652 6.658038 47 H 6.632449 7.913466 3.468438 10.538475 7.736458 48 H 6.078358 6.931868 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669653 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368316 8.960325 8.921262 8.914421 9.256570 20 C 7.381183 5.359474 5.277397 4.930074 5.474199 21 C 8.374800 6.405181 6.524090 6.142543 6.763529 22 C 9.253516 7.483958 7.589946 7.340132 7.878865 23 C 9.250487 7.671627 7.622059 7.537870 7.927690 24 C 8.360691 6.825211 6.589773 6.593714 6.867651 25 C 7.383545 5.626597 5.334356 5.232069 5.558020 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581289 4.861187 5.902140 34 H 4.384362 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621325 6.561101 6.817595 6.309312 7.040848 38 H 10.093652 8.347064 8.552874 8.271606 8.857404 39 H 8.606999 7.280602 6.930203 7.069577 7.210341 40 H 6.829441 5.136038 4.615327 4.607080 4.786758 41 H 4.007843 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172760 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719589 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284734 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983750 8.546845 12.902635 9.541017 30 C 5.868764 8.213548 7.959215 12.722954 9.089299 31 C 4.527305 6.851782 6.606902 11.482586 7.761150 32 H 6.761403 7.935459 7.048825 8.888725 7.142683 33 H 5.722138 7.618945 7.213452 11.283119 8.076523 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591613 2.151519 41 H 4.885888 7.127898 6.267911 9.752880 6.897269 42 H 7.638074 10.050684 9.623495 13.920341 10.611524 43 H 6.514260 8.774737 8.661643 13.617504 9.866466 44 H 3.378933 5.135188 5.003136 9.874842 6.123338 45 H 2.552588 3.919484 3.531078 8.120780 4.475382 46 H 2.763942 4.792924 4.183513 8.565963 5.078977 47 H 2.689585 4.480680 4.392892 9.428872 5.578474 48 H 3.434301 5.703897 5.399617 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072268 9.025011 7.915840 6.705361 27 C 8.696273 9.603530 9.356627 8.133953 7.049416 28 C 10.079058 10.986582 10.715480 9.471082 8.410990 29 C 10.840775 11.847949 11.703193 10.513531 9.372114 30 C 10.323616 11.430705 11.448783 10.353775 9.123400 31 C 8.969947 10.100836 10.180203 9.137475 7.875348 32 H 7.923967 8.372044 8.095496 7.325273 6.817682 33 H 9.097268 10.060754 10.115158 9.208498 8.151377 34 H 5.105020 5.998744 5.843248 4.725106 3.531870 35 H 6.800757 8.070039 8.397787 7.540985 6.166331 36 H 2.928446 4.248960 5.272057 5.286498 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247969 9.040577 8.662398 7.387672 6.404447 42 H 11.918152 12.914318 12.740726 11.530529 10.411048 43 H 11.054324 12.213618 12.314747 11.265676 10.002680 44 H 7.090133 8.247343 8.556997 7.778502 6.542501 45 H 5.418982 6.518321 6.813469 6.092272 4.902053 46 H 6.434169 7.420873 7.299968 6.144537 4.914860 47 H 6.773753 7.929633 8.085243 7.122448 5.811274 48 H 7.826410 8.928560 8.928056 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608464 6.429618 7.194191 7.206737 33 H 3.141602 3.657006 4.065590 4.061806 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336201 9.142067 10.511753 11.159752 10.518162 38 H 10.051627 10.628406 12.013624 12.845570 12.382225 39 H 8.137906 8.171054 9.453997 10.589006 10.571231 40 H 5.884081 6.111617 7.450826 8.461107 8.304419 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012219 4.960234 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849491 8.739707 8.543066 5.218979 5.204583 37 H 9.141229 8.386665 9.278441 5.634995 6.814609 38 H 11.036371 9.131553 10.904446 7.023337 8.939191 39 H 9.432245 7.372499 9.479981 5.012399 8.078928 40 H 7.115654 6.447289 7.558702 2.743542 5.623998 41 H 3.368800 5.267271 4.217348 3.169807 4.519809 42 H 3.389592 7.975378 4.828813 6.929638 6.059532 43 H 2.135645 7.996770 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640362 2.559997 45 H 4.103362 4.595578 3.788893 2.553410 3.023854 46 H 4.246714 7.401175 6.238253 2.643505 3.062083 47 H 4.425518 8.584372 6.822380 3.876356 2.513193 48 H 3.063953 7.871547 5.722869 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804660 10.087209 7.322802 5.421525 42 H 11.087155 12.242917 13.917218 11.564568 9.479916 43 H 9.721108 11.165590 13.133861 11.535430 9.225522 44 H 6.026049 7.104787 9.056850 8.291878 6.097322 45 H 4.824821 5.524754 7.339104 6.661971 4.587012 46 H 5.804359 6.869489 8.445815 6.372172 4.036732 47 H 5.371371 6.958489 8.858194 7.542234 5.155826 48 H 6.700590 8.106204 9.917877 8.081837 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394846 6.057784 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821752 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829140285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000024 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2233. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2279 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2789 395. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000020 0.000000195 0.000000031 2 9 0.000000249 0.000000817 0.000000492 3 9 -0.000000014 0.000000740 0.000000108 4 8 0.000000002 0.000000077 -0.000000040 5 7 0.000000276 -0.000000193 0.000000562 6 7 0.000000299 -0.000000232 0.000000400 7 7 0.000000733 -0.000000204 0.000000813 8 7 -0.000000070 -0.000000084 -0.000000278 9 7 -0.000000462 -0.000001674 -0.000000910 10 6 0.000000446 -0.000000313 0.000000443 11 6 0.000000494 0.000000059 0.000000671 12 6 0.000000257 0.000000150 0.000000348 13 6 0.000000018 0.000000301 0.000000110 14 6 -0.000000052 0.000000402 -0.000000010 15 6 -0.000000242 0.000000634 -0.000000214 16 6 -0.000000116 0.000000194 -0.000000035 17 6 -0.000000186 -0.000000138 -0.000000151 18 6 -0.000000187 -0.000000215 -0.000000270 19 6 -0.000000327 -0.000001462 -0.000000724 20 6 -0.000000188 -0.000000591 -0.000000391 21 6 -0.000000208 -0.000000798 -0.000000354 22 6 -0.000000314 -0.000001074 -0.000000506 23 6 -0.000000299 -0.000001171 -0.000000640 24 6 -0.000000308 -0.000000922 -0.000000646 25 6 -0.000000316 -0.000000604 -0.000000550 26 6 0.000000072 0.000000541 0.000000217 27 6 0.000000016 0.000000534 0.000000127 28 6 0.000000031 0.000000783 0.000000180 29 6 0.000000156 0.000000994 0.000000384 30 6 0.000000217 0.000001018 0.000000470 31 6 0.000000190 0.000000785 0.000000378 32 1 0.000000428 -0.000000627 0.000000513 33 1 0.000000465 0.000000325 0.000000687 34 1 -0.000000074 -0.000000077 -0.000000082 35 1 0.000000034 0.000000599 0.000000145 36 1 -0.000000123 -0.000000225 -0.000000224 37 1 -0.000000114 -0.000000773 -0.000000296 38 1 -0.000000232 -0.000001265 -0.000000522 39 1 -0.000000396 -0.000000972 -0.000000738 40 1 -0.000000294 -0.000000461 -0.000000500 41 1 -0.000000048 0.000000338 -0.000000004 42 1 0.000000159 0.000001183 0.000000429 43 1 0.000000285 0.000001211 0.000000593 44 1 0.000000333 0.000000305 0.000000527 45 1 0.000000249 -0.000000064 0.000000294 46 1 -0.000000317 0.000000450 -0.000000356 47 1 -0.000000314 0.000000700 -0.000000312 48 1 -0.000000224 0.000000803 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001674 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000032 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= -5.23D-11 DEPred=-9.94D-12 R= 5.26D+00 Trust test= 5.26D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00192 0.00307 0.00326 0.00407 0.00752 Eigenvalues --- 0.00950 0.00955 0.01081 0.01403 0.01644 Eigenvalues --- 0.01806 0.01919 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02256 0.02263 0.02274 0.02294 0.02405 Eigenvalues --- 0.02454 0.02500 0.03187 0.04574 0.04741 Eigenvalues --- 0.04875 0.05033 0.05469 0.05544 0.05596 Eigenvalues --- 0.05752 0.05941 0.06574 0.06734 0.07231 Eigenvalues --- 0.07417 0.08532 0.08600 0.09798 0.12731 Eigenvalues --- 0.15029 0.15500 0.15751 0.15895 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16050 0.16161 0.16924 0.18305 Eigenvalues --- 0.18980 0.19427 0.20723 0.21910 0.22147 Eigenvalues --- 0.22219 0.22924 0.23125 0.23479 0.23887 Eigenvalues --- 0.24355 0.24594 0.24849 0.24922 0.25036 Eigenvalues --- 0.25154 0.25310 0.25755 0.26256 0.26829 Eigenvalues --- 0.27583 0.28813 0.29540 0.29861 0.30735 Eigenvalues --- 0.32427 0.33366 0.34456 0.34507 0.34541 Eigenvalues --- 0.34687 0.34692 0.34817 0.35197 0.35350 Eigenvalues --- 0.35419 0.35450 0.35482 0.35496 0.35523 Eigenvalues --- 0.35665 0.35969 0.35977 0.36489 0.36853 Eigenvalues --- 0.39866 0.40706 0.41042 0.41969 0.42444 Eigenvalues --- 0.42966 0.44293 0.45505 0.45841 0.46732 Eigenvalues --- 0.46822 0.46979 0.47488 0.47703 0.47956 Eigenvalues --- 0.48114 0.48526 0.49154 0.51053 0.51994 Eigenvalues --- 0.52507 0.53965 0.54392 0.56627 0.59595 Eigenvalues --- 0.62666 0.68182 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.95788013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92180884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.673446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999297 10.813151 2.800567 3 9 0 2.382594 9.366905 -0.039971 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949318 7 7 0 2.699240 12.613261 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042221 11.800590 5.588998 11 6 0 1.476797 12.202158 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183720 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114991 6.362613 10.059539 22 6 0 0.815610 5.789129 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268892 5.361920 9.013073 25 6 0 1.328601 5.934751 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292705 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996885 11.854825 6.095011 33 1 0 0.828087 12.596884 3.501701 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974572 4.140777 36 1 0 -2.733752 7.069972 8.956134 37 1 0 -1.028792 6.770000 10.479511 38 1 0 0.624079 5.737017 11.975680 39 1 0 3.197524 4.971244 8.610946 40 1 0 1.519690 5.988982 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253855 10.109017 6.146633 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256678 6.513199 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195324 3.083105 1.348469 7 N 7.625229 5.329503 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144405 9.009734 10.158724 10 C 7.206045 5.845279 6.167919 4.057589 2.080651 11 C 6.591858 4.021898 5.238921 3.800805 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244533 7.975555 9.159447 20 C 3.979954 7.629230 9.471603 4.749108 6.043873 21 C 4.695788 8.720698 10.828842 6.073239 7.042210 22 C 6.069737 9.945709 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302074 9.900022 5.603859 7.127834 25 C 4.977784 7.982726 8.962360 4.465689 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920451 6.814227 4.782424 3.122707 33 H 6.776763 3.415756 5.039117 4.288978 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601075 6.039942 6.840442 37 H 4.419718 8.732419 11.359620 6.576985 7.296840 38 H 6.766780 10.808883 12.674554 7.981893 8.802117 39 H 7.118226 9.741424 9.737778 5.790564 7.452456 40 H 4.921527 7.361521 7.951025 3.613988 5.602405 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255052 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941732 0.000000 11 C 2.201628 1.321097 5.659479 11.329781 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923210 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236733 10.379940 6.482613 1.162374 9.093419 20 C 5.620828 7.858182 2.461103 5.390008 6.842561 21 C 6.536845 8.789908 3.730630 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182154 9.390757 5.085882 2.591264 8.158187 24 C 6.356267 8.521673 4.248214 3.509325 7.333403 25 C 5.523105 7.716481 2.867576 4.831462 6.634416 26 C 4.024348 4.365369 4.423073 11.339431 4.652807 27 C 4.398195 4.471399 5.180075 11.507105 4.775508 28 C 5.483744 5.048000 6.529367 12.820882 5.623652 29 C 6.175336 5.506990 7.203678 13.910732 6.298127 30 C 5.915793 5.416898 6.684520 13.782178 6.205072 31 C 4.909004 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347618 9.643244 1.081838 33 H 3.230380 2.148553 6.153832 12.274432 3.145358 34 H 3.243618 5.022884 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889741 8.921495 3.349247 7.712525 8.190129 37 H 6.907945 9.116559 4.071850 5.633648 8.111541 38 H 8.093483 10.325590 5.833749 3.490123 9.132581 39 H 6.614053 8.664803 4.888199 3.492589 7.469690 40 H 5.108738 7.194906 2.520193 5.646024 6.196286 41 H 4.188010 4.537488 4.923207 10.699307 4.577864 42 H 7.123002 6.232874 8.277093 14.912506 7.123522 43 H 6.712354 6.088912 7.445593 14.694865 6.974692 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516941 4.185358 2.759494 9.211199 3.746530 46 H 5.632350 6.953056 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379553 4.264953 3.667700 4.343322 19 C 10.368304 8.960328 8.921263 8.914421 9.256571 20 C 7.381179 5.359480 5.277399 4.930074 5.474198 21 C 8.374822 6.405205 6.524102 6.142547 6.763525 22 C 9.253533 7.483978 7.589956 7.340135 7.878862 23 C 9.250477 7.671631 7.622059 7.537870 7.927691 24 C 8.360656 6.825198 6.589764 6.593712 6.867655 25 C 7.383510 5.626581 5.334345 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902129 34 H 4.384348 2.658529 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621372 6.561141 6.817617 6.309319 7.040842 38 H 10.093684 8.347093 8.552890 8.271611 8.857399 39 H 8.606942 7.280577 6.930185 7.069572 7.210348 40 H 6.829380 5.136004 4.615303 4.607074 4.786769 41 H 4.007826 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004202 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935450 7.048812 8.888699 7.142667 33 H 5.722140 7.618959 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378940 5.135202 5.003146 9.874848 6.123347 45 H 2.552588 3.919492 3.531085 8.120786 4.475390 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915829 6.705350 27 C 8.696282 9.603537 9.356625 8.133940 7.049403 28 C 10.079067 10.986589 10.715478 9.471069 8.410977 29 C 10.840785 11.847957 11.703192 10.513519 9.372102 30 C 10.323627 11.430715 11.448783 10.353765 9.123390 31 C 8.969960 10.100846 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095472 7.325221 6.817631 33 H 9.097295 10.060774 10.115151 9.208465 8.151345 34 H 5.105030 5.998752 5.843247 4.725095 3.531857 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387659 6.404433 42 H 11.918162 12.914326 12.740725 11.530517 10.411037 43 H 11.054336 12.213629 12.314748 11.265667 10.002671 44 H 7.090161 8.247367 8.557004 7.778493 6.542490 45 H 5.419009 6.518344 6.813476 6.092261 4.902039 46 H 6.434164 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929624 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608482 6.429642 7.194215 7.206756 33 H 3.141585 3.656977 4.065560 4.061786 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336221 9.142085 10.511771 11.159771 10.518184 38 H 10.051642 10.628419 12.013636 12.845584 12.382241 39 H 8.137887 8.171033 9.453976 10.588986 10.571213 40 H 5.884058 6.111592 7.450803 8.461085 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957633 5.403754 48 H 2.662978 3.187352 3.924477 4.233582 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960218 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739698 8.543084 5.218980 5.204583 37 H 9.141250 8.386698 9.278491 5.635012 6.814618 38 H 11.036387 9.131575 10.904481 7.023348 8.939197 39 H 9.432227 7.372422 9.479926 5.012381 8.078922 40 H 7.115634 6.447213 7.558645 2.743512 5.623991 41 H 3.368800 5.267288 4.217316 3.169806 4.519809 42 H 3.389592 7.975405 4.828794 6.929638 6.059533 43 H 2.135646 7.996789 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023850 46 H 4.246711 7.401176 6.238236 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722856 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804676 10.087220 7.322780 5.421498 42 H 11.087156 12.242936 13.917232 11.564547 9.479894 43 H 9.721111 11.165612 13.133878 11.535413 9.225503 44 H 6.026063 7.104831 9.056883 8.291856 6.097295 45 H 4.824829 5.524797 7.339137 6.661949 4.586980 46 H 5.804355 6.869481 8.445809 6.372183 4.036747 47 H 5.371364 6.958472 8.858181 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830198497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000022 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3509. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3115 1481. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000109 0.000000213 -0.000000015 2 9 0.000000245 0.000000810 0.000000471 3 9 -0.000000020 0.000000754 0.000000105 4 8 -0.000000026 0.000000084 -0.000000153 5 7 0.000000324 0.000000085 0.000000354 6 7 0.000000441 -0.000000423 0.000000542 7 7 0.000000341 -0.000000175 0.000000657 8 7 -0.000000176 -0.000000071 -0.000000152 9 7 -0.000000473 -0.000001649 -0.000000927 10 6 0.000000474 -0.000000441 0.000000518 11 6 0.000000504 0.000000131 0.000000684 12 6 0.000000300 0.000000050 0.000000336 13 6 0.000000114 0.000000353 0.000000167 14 6 -0.000000032 0.000000395 0.000000004 15 6 -0.000000252 0.000000589 -0.000000207 16 6 -0.000000056 0.000000191 -0.000000123 17 6 -0.000000034 -0.000000088 -0.000000254 18 6 -0.000000140 -0.000000370 -0.000000089 19 6 -0.000000150 -0.000001615 -0.000000559 20 6 -0.000000220 -0.000000547 -0.000000376 21 6 -0.000000198 -0.000000762 -0.000000558 22 6 -0.000000323 -0.000001020 -0.000000493 23 6 -0.000000451 -0.000001072 -0.000000692 24 6 -0.000000387 -0.000000902 -0.000000842 25 6 -0.000000342 -0.000000638 -0.000000463 26 6 0.000000120 0.000000538 0.000000213 27 6 0.000000061 0.000000517 0.000000099 28 6 0.000000017 0.000000763 0.000000224 29 6 0.000000163 0.000001014 0.000000362 30 6 0.000000226 0.000001016 0.000000455 31 6 0.000000124 0.000000836 0.000000363 32 1 0.000000490 -0.000000623 0.000000546 33 1 0.000000538 0.000000285 0.000000805 34 1 -0.000000111 -0.000000074 -0.000000023 35 1 0.000000028 0.000000615 0.000000145 36 1 -0.000000086 -0.000000241 -0.000000183 37 1 -0.000000101 -0.000000726 -0.000000283 38 1 -0.000000195 -0.000001249 -0.000000488 39 1 -0.000000389 -0.000001020 -0.000000707 40 1 -0.000000316 -0.000000497 -0.000000493 41 1 -0.000000061 0.000000354 -0.000000004 42 1 0.000000164 0.000001180 0.000000435 43 1 0.000000276 0.000001210 0.000000604 44 1 0.000000342 0.000000284 0.000000478 45 1 0.000000215 -0.000000020 0.000000359 46 1 -0.000000316 0.000000461 -0.000000359 47 1 -0.000000325 0.000000688 -0.000000318 48 1 -0.000000220 0.000000807 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001649 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000048 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 8.64D-12 DEPred=-8.67D-12 R=-9.96D-01 Trust test=-9.96D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00291 0.00327 0.00406 0.00765 Eigenvalues --- 0.00948 0.00963 0.01078 0.01402 0.01644 Eigenvalues --- 0.01806 0.01920 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02192 Eigenvalues --- 0.02202 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02258 0.02262 0.02274 0.02295 0.02410 Eigenvalues --- 0.02452 0.02500 0.03194 0.04575 0.04743 Eigenvalues --- 0.04922 0.05033 0.05466 0.05542 0.05598 Eigenvalues --- 0.05732 0.05966 0.06606 0.06737 0.07231 Eigenvalues --- 0.07420 0.08533 0.08599 0.09804 0.12721 Eigenvalues --- 0.14983 0.15497 0.15797 0.15894 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16025 0.16051 0.16158 0.16919 0.18366 Eigenvalues --- 0.18986 0.19421 0.20689 0.21929 0.22201 Eigenvalues --- 0.22257 0.22926 0.23129 0.23488 0.23883 Eigenvalues --- 0.24348 0.24591 0.24846 0.24923 0.25038 Eigenvalues --- 0.25152 0.25311 0.25754 0.26297 0.26798 Eigenvalues --- 0.27562 0.28814 0.29539 0.29836 0.30728 Eigenvalues --- 0.32423 0.33358 0.34457 0.34507 0.34541 Eigenvalues --- 0.34687 0.34706 0.34815 0.35196 0.35349 Eigenvalues --- 0.35419 0.35450 0.35484 0.35495 0.35523 Eigenvalues --- 0.35665 0.35964 0.35977 0.36489 0.36875 Eigenvalues --- 0.39861 0.40722 0.41158 0.42029 0.42442 Eigenvalues --- 0.42961 0.44337 0.45507 0.45802 0.46723 Eigenvalues --- 0.46823 0.46979 0.47487 0.47695 0.47979 Eigenvalues --- 0.48113 0.48520 0.49146 0.51109 0.51984 Eigenvalues --- 0.52536 0.53973 0.54399 0.56618 0.59583 Eigenvalues --- 0.62606 0.68205 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.28698406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93722774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -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 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.828816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975537 6.693350 2 9 0 -1.999296 10.813145 2.800568 3 9 0 2.382606 9.366923 -0.039965 4 8 0 1.081475 8.427444 4.474812 5 7 0 1.112723 11.201111 5.092208 6 7 0 2.117578 10.929018 5.949297 7 7 0 2.699207 12.613293 4.557546 8 7 0 -0.488848 7.381080 6.490146 9 7 0 3.764175 4.213625 11.972959 10 6 0 3.042213 11.800604 5.588981 11 6 0 1.476765 12.202182 4.271328 12 6 0 -0.110677 10.433578 5.114465 13 6 0 -0.055617 9.193674 4.182002 14 6 0 -1.352207 8.341254 4.377536 15 6 0 -1.363530 7.116937 3.455189 16 6 0 -1.474791 7.893207 5.807155 17 6 0 -2.183717 7.277526 8.049445 18 6 0 -0.864188 7.032598 7.768890 19 6 0 2.979991 4.694070 11.262085 20 6 0 0.123379 6.438854 8.679762 21 6 0 -0.114970 6.362660 10.059545 22 6 0 0.815629 5.789175 10.909374 23 6 0 2.015260 5.284077 10.388636 24 6 0 2.268866 5.361866 9.013068 25 6 0 1.328578 5.934699 8.171801 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182928 9.292711 1.975279 28 6 0 1.296072 9.724359 0.662989 29 6 0 0.330581 10.509361 0.053113 30 6 0 -0.787955 10.870532 0.796548 31 6 0 -0.899098 10.438700 2.107759 32 1 0 3.996885 11.854839 6.094980 33 1 0 0.828038 12.596916 3.501735 34 1 0 0.904314 7.985724 5.327958 35 1 0 -2.211717 8.974561 4.140770 36 1 0 -2.733748 7.069975 8.956133 37 1 0 -1.028751 6.770089 10.479518 38 1 0 0.624116 5.737102 11.975692 39 1 0 3.197480 4.971149 8.610938 40 1 0 1.519650 5.988894 7.105914 41 1 0 1.957309 8.680207 2.419940 42 1 0 0.453416 10.828092 -0.975812 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940593 11.085151 4.835922 45 1 0 -0.253850 10.109004 6.146637 46 1 0 -0.481157 6.499085 3.637251 47 1 0 -2.256668 6.513189 3.635039 48 1 0 -1.363543 7.424946 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912912 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439562 3.884172 5.596074 2.841721 0.000000 6 N 5.924573 5.184261 6.195292 3.083097 1.348469 7 N 7.625220 5.329487 5.637044 4.488344 2.190217 8 N 2.553774 5.260561 7.404808 2.760863 4.371715 9 N 9.343261 12.684794 13.144412 9.009737 10.158735 10 C 7.206046 5.845266 6.167894 4.057595 2.080651 11 C 6.591843 4.021884 5.238939 3.800829 1.344810 12 C 4.083763 3.010825 5.824291 2.419702 1.444407 13 C 4.031161 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712795 3.807188 5.595720 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331296 9.521315 4.976121 5.916611 18 C 2.540814 6.345488 8.773195 4.072118 5.333788 19 C 8.183771 11.568649 12.244540 7.975557 9.159457 20 C 3.979953 7.629226 9.471606 4.749109 6.043875 21 C 4.695789 8.720679 10.828831 6.073224 7.042178 22 C 6.069738 9.945692 11.625133 6.959505 7.950895 23 C 6.759701 10.211073 11.205369 6.762101 7.992372 24 C 6.292596 9.302086 9.900042 5.603877 7.127874 25 C 4.977781 7.982739 8.962380 4.465710 6.104554 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672515 29 C 7.833788 3.615124 2.350454 4.944658 5.146138 30 C 6.920193 2.342378 3.607361 4.795110 4.708987 31 C 5.599932 1.353007 4.065834 3.683851 3.679080 32 H 7.991430 6.920437 6.814189 4.782425 3.122707 33 H 6.776739 3.415741 5.039164 4.289010 2.135163 34 H 4.102362 4.776291 5.736519 0.976913 3.230747 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241666 10.601077 6.039941 6.840435 37 H 4.419720 8.732384 11.359597 6.576958 7.296779 38 H 6.766782 10.808858 12.674538 7.981874 8.802073 39 H 7.118224 9.741447 9.737811 5.790595 7.452523 40 H 4.921522 7.361548 7.951061 3.614032 5.602483 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867516 4.503007 2.594725 5.988896 6.115120 43 H 7.361157 2.554501 4.507395 5.764526 5.439578 44 H 4.149036 2.310303 6.145749 3.358953 2.072496 45 H 3.492316 3.839085 6.765769 2.721348 2.042557 46 H 4.205340 4.649290 5.472436 2.619522 5.173626 47 H 3.462984 4.387733 6.570564 3.938628 5.954221 48 H 4.608693 3.469751 4.877634 3.355594 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435520 6.424538 0.000000 9 N 9.170185 11.255084 7.627727 0.000000 10 C 1.320773 1.357193 5.728236 9.941763 0.000000 11 C 2.201628 1.321097 5.659488 11.329802 2.085210 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295077 4.407253 2.966600 10.004535 4.286284 14 C 4.605037 5.890388 2.475974 10.045155 5.722380 15 C 5.733294 6.923219 3.169512 10.357364 6.774982 16 C 4.705472 6.423628 1.304161 8.888376 5.976511 17 C 6.020394 8.031606 2.305366 7.756215 7.336379 18 C 5.232966 7.358985 1.377499 6.858757 6.538031 19 C 8.236750 10.379970 6.482613 1.162374 9.093449 20 C 5.620839 7.858196 2.461103 5.390008 6.842578 21 C 6.536821 8.789880 3.730626 4.829831 7.715244 22 C 7.260539 9.511160 4.874976 3.508204 8.330759 23 C 7.182169 9.390782 5.085882 2.591265 8.158213 24 C 6.356317 8.521741 4.248217 3.509325 7.333470 25 C 5.523158 7.716546 2.867581 4.831462 6.634482 26 C 4.024330 4.365370 4.423074 11.339433 4.652793 27 C 4.398169 4.471405 5.180077 11.507109 4.775490 28 C 5.483715 5.048000 6.529369 12.820887 5.623629 29 C 6.175310 5.506980 7.203680 13.910736 6.298102 30 C 5.915773 5.416883 6.684520 13.782179 6.205049 31 C 4.908988 4.866015 5.359353 12.562637 5.432092 32 H 2.100039 2.150098 6.347635 9.643285 1.081838 33 H 3.230380 2.148552 6.153839 12.274449 3.145358 34 H 3.243617 5.022904 1.912375 8.158651 4.380874 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889749 8.921488 3.349247 7.712521 8.190134 37 H 6.907893 9.116493 4.071842 5.633650 8.111485 38 H 8.093446 10.325546 5.833744 3.490123 9.132543 39 H 6.614131 8.664907 4.888204 3.492588 7.469791 40 H 5.108827 7.195012 2.520202 5.646025 6.196391 41 H 4.187983 4.537504 4.923210 10.699313 4.577851 42 H 7.122975 6.232863 8.277094 14.912511 7.123494 43 H 6.712335 6.088892 7.445593 14.694866 6.974668 44 H 3.258281 3.957380 4.081749 10.967681 4.116032 45 H 2.516950 4.185357 2.759491 9.211191 3.746535 46 H 5.632343 6.953071 2.986133 9.629652 6.658040 47 H 6.632448 7.913468 3.468438 10.538475 7.736458 48 H 6.078355 6.931870 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377468 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881588 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205937 4.782495 4.812229 3.912268 4.669655 18 C 6.666152 4.379545 4.264950 3.667700 4.343324 19 C 10.368323 8.960325 8.921263 8.914421 9.256570 20 C 7.381184 5.359472 5.277397 4.930074 5.474199 21 C 8.374789 6.405171 6.524084 6.142541 6.763531 22 C 9.253508 7.483949 7.589942 7.340131 7.878867 23 C 9.250492 7.671626 7.622059 7.537870 7.927690 24 C 8.360708 6.825218 6.589778 6.593715 6.867648 25 C 7.383562 5.626605 5.334362 5.232071 5.558018 26 C 3.298785 2.514297 1.523581 2.534667 2.995186 27 C 3.717956 3.581827 2.532475 3.619809 3.661773 28 C 4.380909 4.722031 3.806855 4.766993 4.654946 29 C 4.687506 5.081115 4.350621 5.121825 5.094377 30 C 4.356184 4.392498 3.848308 4.420306 4.635638 31 C 3.665463 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581294 4.861188 5.902145 34 H 4.384368 2.658529 1.921933 2.474185 3.066785 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124984 5.740448 5.871526 4.948571 5.669223 37 H 8.621303 6.561083 6.817585 6.309308 7.040851 38 H 10.093637 8.347051 8.552867 8.271604 8.857407 39 H 8.607027 7.280615 6.930211 7.069579 7.210337 40 H 6.829471 5.136055 4.615338 4.607083 4.786753 41 H 4.007851 3.822479 2.724038 3.860047 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004192 5.073351 4.697584 5.095393 5.348919 44 H 2.722158 1.091281 2.188260 2.812208 4.222798 45 H 3.300486 1.091433 2.176446 2.731492 4.174656 46 H 6.063071 4.218964 2.781843 2.168027 1.092461 47 H 6.834327 4.707805 3.511238 2.170524 1.092955 48 H 5.862252 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719587 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540807 4.942046 3.762360 2.451475 2.423657 25 C 4.157666 3.762229 2.485144 3.717012 1.401678 26 C 3.860751 6.240825 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517685 7.363235 28 C 6.123173 8.523829 7.899755 11.852436 8.742906 29 C 6.573631 8.983750 8.546845 12.902636 9.541018 30 C 5.868764 8.213547 7.959215 12.722955 9.089299 31 C 4.527305 6.851780 6.606902 11.482587 7.761150 32 H 6.761406 7.935462 7.048830 8.888738 7.142691 33 H 5.722138 7.618939 7.213450 11.283125 8.076523 34 H 2.428648 4.176598 3.161360 7.096287 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826109 2.738010 2.728278 4.581733 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183021 5.881490 4.632037 2.674445 3.407197 40 H 3.778871 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752882 6.897270 42 H 7.638074 10.050684 9.623495 13.920343 10.611524 43 H 6.514260 8.774735 8.661642 13.617504 9.866465 44 H 3.378930 5.135182 5.003131 9.874840 6.123334 45 H 2.552587 3.919481 3.531075 8.120779 4.475379 46 H 2.763941 4.792926 4.183514 8.565963 5.078977 47 H 2.689586 4.480682 4.392893 9.428872 5.578475 48 H 3.434301 5.703899 5.399618 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031549 9.072264 9.025012 7.915845 6.705367 27 C 8.696269 9.603527 9.356628 8.133958 7.049422 28 C 10.079054 10.986578 10.715481 9.471088 8.410996 29 C 10.840771 11.847946 11.703194 10.513536 9.372120 30 C 10.323610 11.430701 11.448783 10.353780 9.123406 31 C 8.969942 10.100831 10.180203 9.137480 7.875353 32 H 7.923961 8.372040 8.095506 7.325298 6.817705 33 H 9.097257 10.060745 10.115162 9.208514 8.151392 34 H 5.105016 5.998741 5.843249 4.725111 3.531876 35 H 6.800755 8.070037 8.397787 7.540987 6.166333 36 H 2.928449 4.248962 5.272056 5.286495 4.290283 37 H 1.085068 2.132769 3.388582 3.873997 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873616 39 H 3.873899 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873221 3.393914 2.142831 1.084233 41 H 8.247965 9.040575 8.662400 7.387679 6.404454 42 H 11.918148 12.914315 12.740727 11.530534 10.411054 43 H 11.054318 12.213614 12.314747 11.265680 10.002685 44 H 7.090121 8.247333 8.556995 7.778507 6.542506 45 H 5.418969 6.518310 6.813467 6.092278 4.902060 46 H 6.434171 7.420875 7.299968 6.144534 4.914857 47 H 6.773759 7.929637 8.085243 7.122444 5.811270 48 H 7.826411 8.928561 8.928056 7.816277 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623577 5.608457 6.429608 7.194181 7.206728 33 H 3.141610 3.657018 4.065602 4.061815 3.593031 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294926 8.307421 9.594866 10.024133 9.209190 37 H 8.336191 9.142059 10.511744 11.159743 10.518153 38 H 10.051620 10.628400 12.013618 12.845564 12.382218 39 H 8.137915 8.171064 9.454007 10.589016 10.571240 40 H 5.884093 6.111629 7.450838 8.461118 8.304429 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321333 3.651805 4.733622 5.439419 5.222382 47 H 4.004460 4.723491 5.636192 5.957637 5.403757 48 H 2.662980 3.187355 3.924481 4.233588 3.846571 31 32 33 34 35 31 C 0.000000 32 H 6.471014 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012222 4.960242 0.000000 35 H 2.828393 7.117701 4.771785 3.478054 0.000000 36 H 7.849489 8.739711 8.543059 5.218980 5.204583 37 H 9.141218 8.386648 9.278418 5.634988 6.814605 38 H 11.036363 9.131542 10.904430 7.023332 8.939189 39 H 9.432253 7.372535 9.480007 5.012408 8.078931 40 H 7.115664 6.447325 7.558730 2.743556 5.624001 41 H 3.368800 5.267265 4.217362 3.169807 4.519809 42 H 3.389592 7.975367 4.828821 6.929638 6.059532 43 H 2.135645 7.996762 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682078 3.640361 2.559996 45 H 4.103362 4.595580 3.788891 2.553409 3.023856 46 H 4.246716 7.401175 6.238261 2.643504 3.062083 47 H 4.425519 8.584373 6.822383 3.876356 2.513193 48 H 3.063955 7.871544 5.722876 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306003 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301087 4.958710 4.304702 0.000000 40 H 4.762714 4.299514 4.957834 2.473058 0.000000 41 H 8.204919 8.804653 10.087204 7.322813 5.421538 42 H 11.087155 12.242909 13.917212 11.564577 9.479926 43 H 9.721106 11.165580 13.133854 11.535439 9.225532 44 H 6.026042 7.104767 9.056836 8.291889 6.097336 45 H 4.824817 5.524734 7.339090 6.661983 4.587028 46 H 5.804360 6.869493 8.445818 6.372167 4.036725 47 H 5.371375 6.958497 8.858201 7.542227 5.155816 48 H 6.700592 8.106206 9.917879 8.081834 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982106 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490738 6.394848 6.057786 4.762342 4.402296 47 H 4.891833 6.871891 5.983861 4.906833 4.821752 48 H 3.550199 5.130736 4.544285 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828091480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3630 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000031 0.000000194 0.000000031 2 9 0.000000282 0.000000801 0.000000476 3 9 0.000000000 0.000000736 0.000000090 4 8 0.000000023 0.000000110 -0.000000106 5 7 0.000000396 -0.000000180 0.000000597 6 7 0.000000200 -0.000000153 0.000000409 7 7 0.000000772 -0.000000131 0.000000722 8 7 -0.000000111 -0.000000062 -0.000000300 9 7 -0.000000459 -0.000001679 -0.000000910 10 6 0.000000407 -0.000000443 0.000000487 11 6 0.000000387 -0.000000005 0.000000700 12 6 0.000000312 0.000000157 0.000000321 13 6 0.000000012 0.000000362 0.000000072 14 6 -0.000000052 0.000000331 -0.000000026 15 6 -0.000000238 0.000000649 -0.000000205 16 6 -0.000000133 0.000000191 0.000000030 17 6 -0.000000184 -0.000000117 -0.000000154 18 6 -0.000000138 -0.000000216 -0.000000324 19 6 -0.000000456 -0.000001375 -0.000000831 20 6 -0.000000176 -0.000000588 -0.000000430 21 6 -0.000000170 -0.000000821 -0.000000309 22 6 -0.000000187 -0.000001132 -0.000000554 23 6 -0.000000295 -0.000001175 -0.000000642 24 6 -0.000000335 -0.000000924 -0.000000502 25 6 -0.000000290 -0.000000617 -0.000000522 26 6 0.000000078 0.000000526 0.000000207 27 6 -0.000000002 0.000000532 0.000000156 28 6 0.000000025 0.000000775 0.000000192 29 6 0.000000175 0.000000998 0.000000362 30 6 0.000000186 0.000001025 0.000000509 31 6 0.000000164 0.000000785 0.000000386 32 1 0.000000463 -0.000000613 0.000000525 33 1 0.000000483 0.000000338 0.000000691 34 1 -0.000000089 -0.000000130 0.000000018 35 1 0.000000039 0.000000602 0.000000148 36 1 -0.000000154 -0.000000235 -0.000000202 37 1 -0.000000142 -0.000000779 -0.000000289 38 1 -0.000000241 -0.000001270 -0.000000552 39 1 -0.000000420 -0.000000951 -0.000000736 40 1 -0.000000287 -0.000000457 -0.000000506 41 1 -0.000000059 0.000000343 -0.000000008 42 1 0.000000158 0.000001185 0.000000420 43 1 0.000000286 0.000001213 0.000000583 44 1 0.000000335 0.000000307 0.000000548 45 1 0.000000265 -0.000000063 0.000000269 46 1 -0.000000321 0.000000458 -0.000000360 47 1 -0.000000315 0.000000694 -0.000000317 48 1 -0.000000223 0.000000804 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001679 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000047 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 2.36D-11 DEPred=-1.83D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00310 0.00327 0.00408 0.00752 Eigenvalues --- 0.00949 0.00956 0.01074 0.01405 0.01644 Eigenvalues --- 0.01806 0.01919 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02257 0.02263 0.02275 0.02294 0.02405 Eigenvalues --- 0.02454 0.02500 0.03186 0.04574 0.04739 Eigenvalues --- 0.04876 0.05035 0.05470 0.05545 0.05595 Eigenvalues --- 0.05755 0.05943 0.06576 0.06732 0.07235 Eigenvalues --- 0.07416 0.08531 0.08594 0.09797 0.12734 Eigenvalues --- 0.15041 0.15498 0.15744 0.15897 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16026 0.16051 0.16162 0.16930 0.18311 Eigenvalues --- 0.18977 0.19424 0.20709 0.21907 0.22128 Eigenvalues --- 0.22222 0.22917 0.23126 0.23483 0.23886 Eigenvalues --- 0.24350 0.24591 0.24849 0.24920 0.25037 Eigenvalues --- 0.25154 0.25316 0.25755 0.26267 0.26833 Eigenvalues --- 0.27582 0.28827 0.29540 0.29866 0.30740 Eigenvalues --- 0.32430 0.33367 0.34457 0.34507 0.34540 Eigenvalues --- 0.34686 0.34691 0.34817 0.35203 0.35350 Eigenvalues --- 0.35419 0.35452 0.35483 0.35495 0.35525 Eigenvalues --- 0.35665 0.35970 0.35980 0.36482 0.36854 Eigenvalues --- 0.39857 0.40708 0.41101 0.42000 0.42442 Eigenvalues --- 0.42964 0.44287 0.45505 0.45811 0.46743 Eigenvalues --- 0.46816 0.46981 0.47483 0.47704 0.47943 Eigenvalues --- 0.48112 0.48523 0.49155 0.51023 0.51977 Eigenvalues --- 0.52510 0.53963 0.54389 0.56633 0.59594 Eigenvalues --- 0.62667 0.68176 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.53655951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91077779D-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 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 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-0.00000 -3.12630 D102 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000031 0.000004 NO Predicted change in Energy=-2.020582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382593 9.366904 -0.039971 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092207 6 7 0 2.117568 10.929024 5.949320 7 7 0 2.699241 12.613261 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042220 11.800591 5.588999 11 6 0 1.476798 12.202157 4.271311 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114992 6.362612 10.059539 22 6 0 0.815609 5.789128 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268892 5.361921 9.013073 25 6 0 1.328601 5.934752 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724347 0.662983 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787961 10.870528 0.796543 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996884 11.854826 6.095013 33 1 0 0.828089 12.596882 3.501699 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028793 6.769998 10.479511 38 1 0 0.624078 5.737015 11.975680 39 1 0 3.197525 4.971245 8.610947 40 1 0 1.519691 5.988984 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453406 10.828076 -0.975820 43 1 0 -1.575999 11.482667 0.371977 44 1 0 -0.940587 11.085167 4.835914 45 1 0 -0.253855 10.109017 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513199 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841713 0.000000 6 N 5.924567 5.184269 6.195326 3.083105 1.348469 7 N 7.625229 5.329503 5.637040 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009735 10.158725 10 C 7.206044 5.845279 6.167921 4.057589 2.080651 11 C 6.591858 4.021898 5.238920 3.800804 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568651 12.244534 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749109 6.043874 21 C 4.695788 8.720699 10.828842 6.073239 7.042212 22 C 6.069737 9.945710 11.625142 6.959518 7.950922 23 C 6.759702 10.211076 11.205363 6.762100 7.992365 24 C 6.292599 9.302074 9.900022 5.603859 7.127833 25 C 4.977784 7.982726 8.962359 4.465689 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920451 6.814230 4.782424 3.122707 33 H 6.776764 3.415756 5.039114 4.288976 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112745 36 H 2.448122 7.241672 10.601075 6.039942 6.840442 37 H 4.419718 8.732420 11.359621 6.576986 7.296842 38 H 6.766780 10.808883 12.674555 7.981894 8.802119 39 H 7.118227 9.741424 9.737778 5.790564 7.452455 40 H 4.921527 7.361520 7.951024 3.613987 5.602403 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938630 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424524 0.000000 9 N 9.170168 11.255052 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941732 0.000000 11 C 2.201628 1.321097 5.659479 11.329782 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295085 4.407247 2.966601 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774983 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020386 8.031611 2.305366 7.756217 7.336373 18 C 5.232955 7.358978 1.377499 6.858758 6.538018 19 C 8.236734 10.379940 6.482613 1.162374 9.093419 20 C 5.620828 7.858182 2.461103 5.390009 6.842561 21 C 6.536846 8.789909 3.730631 4.829831 7.715266 22 C 7.260557 9.511180 4.874979 3.508204 8.330773 23 C 7.182154 9.390757 5.085882 2.591265 8.158186 24 C 6.356266 8.521672 4.248214 3.509325 7.333402 25 C 5.523104 7.716479 2.867576 4.831462 6.634414 26 C 4.024349 4.365370 4.423074 11.339432 4.652808 27 C 4.398197 4.471400 5.180075 11.507105 4.775509 28 C 5.483746 5.048001 6.529367 12.820883 5.623654 29 C 6.175338 5.506991 7.203678 13.910733 6.298129 30 C 5.915794 5.416899 6.684520 13.782178 6.205073 31 C 4.909004 4.866027 5.359354 12.562637 5.432110 32 H 2.100039 2.150098 6.347617 9.643244 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243618 5.022883 1.912372 8.158650 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889740 8.921495 3.349247 7.712526 8.190128 37 H 6.907946 9.116561 4.071851 5.633648 8.111542 38 H 8.093484 10.325591 5.833749 3.490123 9.132582 39 H 6.614053 8.664801 4.888199 3.492589 7.469688 40 H 5.108736 7.194904 2.520193 5.646024 6.196284 41 H 4.188012 4.537489 4.923207 10.699308 4.577866 42 H 7.123004 6.232876 8.277093 14.912507 7.123524 43 H 6.712355 6.088913 7.445594 14.694865 6.974693 44 H 3.258277 3.957386 4.081758 10.967688 4.116032 45 H 2.516941 4.185358 2.759495 9.211200 3.746530 46 H 5.632351 6.953056 2.986135 9.629655 6.658038 47 H 6.632450 7.913462 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812232 3.912267 4.669650 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368305 8.960329 8.921263 8.914422 9.256571 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374824 6.405206 6.524103 6.142547 6.763524 22 C 9.253534 7.483979 7.589957 7.340135 7.878862 23 C 9.250478 7.671632 7.622060 7.537870 7.927691 24 C 8.360655 6.825198 6.589764 6.593712 6.867655 25 C 7.383509 5.626581 5.334345 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125000 5.740460 5.871529 4.948571 5.669217 37 H 8.621374 6.561143 6.817618 6.309320 7.040841 38 H 10.093686 8.347095 8.552891 8.271611 8.857398 39 H 8.606941 7.280577 6.930185 7.069572 7.210349 40 H 6.829378 5.136004 4.615302 4.607074 4.786769 41 H 4.007825 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834320 4.707806 3.511237 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517682 7.363234 28 C 6.123172 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935448 7.048811 8.888698 7.142666 33 H 5.722140 7.618960 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378941 5.135202 5.003147 9.874849 6.123348 45 H 2.552588 3.919493 3.531085 8.120787 4.475391 46 H 2.763941 4.792921 4.183512 8.565965 5.078976 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072278 9.025011 7.915829 6.705350 27 C 8.696283 9.603538 9.356625 8.133940 7.049403 28 C 10.079067 10.986589 10.715478 9.471069 8.410977 29 C 10.840786 11.847958 11.703192 10.513519 9.372102 30 C 10.323628 11.430715 11.448783 10.353765 9.123390 31 C 8.969960 10.100847 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095471 7.325219 6.817630 33 H 9.097296 10.060776 10.115151 9.208465 8.151344 34 H 5.105030 5.998752 5.843248 4.725095 3.531857 35 H 6.800762 8.070043 8.397788 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387659 6.404433 42 H 11.918163 12.914327 12.740725 11.530517 10.411036 43 H 11.054337 12.213629 12.314748 11.265667 10.002670 44 H 7.090162 8.247368 8.557005 7.778493 6.542490 45 H 5.419010 6.518345 6.813477 6.092262 4.902039 46 H 6.434164 7.420869 7.299970 6.144544 4.914868 47 H 6.773742 7.929624 8.085242 7.122456 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608484 6.429644 7.194218 7.206758 33 H 3.141583 3.656975 4.065558 4.061785 3.593019 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336222 9.142086 10.511771 11.159772 10.518184 38 H 10.051643 10.628420 12.013637 12.845585 12.382241 39 H 8.137887 8.171032 9.453975 10.588986 10.571212 40 H 5.884058 6.111592 7.450802 8.461085 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957633 5.403754 48 H 2.662977 3.187352 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739696 8.543085 5.218980 5.204583 37 H 9.141251 8.386699 9.278494 5.635012 6.814618 38 H 11.036387 9.131575 10.904483 7.023349 8.939197 39 H 9.432227 7.372420 9.479925 5.012381 8.078922 40 H 7.115633 6.447210 7.558643 2.743512 5.623991 41 H 3.368800 5.267290 4.217313 3.169806 4.519809 42 H 3.389592 7.975408 4.828792 6.929638 6.059533 43 H 2.135646 7.996791 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063951 7.871555 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322779 5.421497 42 H 11.087156 12.242937 13.917233 11.564547 9.479894 43 H 9.721111 11.165613 13.133879 11.535413 9.225503 44 H 6.026063 7.104833 9.056885 8.291856 6.097294 45 H 4.824829 5.524799 7.339139 6.661949 4.586979 46 H 5.804354 6.869481 8.445809 6.372183 4.036748 47 H 5.371364 6.958471 8.858180 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081844 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821749 48 H 3.550198 5.130730 4.544279 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830059611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000033 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3253 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000137 0.000000204 -0.000000017 2 9 0.000000248 0.000000809 0.000000458 3 9 -0.000000015 0.000000755 0.000000094 4 8 -0.000000032 0.000000091 -0.000000199 5 7 0.000000329 0.000000100 0.000000363 6 7 0.000000444 -0.000000371 0.000000529 7 7 0.000000326 -0.000000112 0.000000573 8 7 -0.000000258 -0.000000031 -0.000000190 9 7 -0.000000452 -0.000001657 -0.000000911 10 6 0.000000446 -0.000000555 0.000000589 11 6 0.000000481 0.000000082 0.000000725 12 6 0.000000359 0.000000014 0.000000326 13 6 0.000000140 0.000000414 0.000000169 14 6 -0.000000040 0.000000373 0.000000016 15 6 -0.000000249 0.000000588 -0.000000199 16 6 0.000000017 0.000000170 -0.000000109 17 6 -0.000000039 -0.000000064 -0.000000263 18 6 -0.000000123 -0.000000396 -0.000000080 19 6 -0.000000301 -0.000001534 -0.000000694 20 6 -0.000000229 -0.000000539 -0.000000372 21 6 -0.000000191 -0.000000774 -0.000000528 22 6 -0.000000192 -0.000001076 -0.000000542 23 6 -0.000000410 -0.000001096 -0.000000620 24 6 -0.000000422 -0.000000899 -0.000000742 25 6 -0.000000278 -0.000000671 -0.000000456 26 6 0.000000141 0.000000527 0.000000206 27 6 0.000000056 0.000000513 0.000000107 28 6 0.000000004 0.000000755 0.000000244 29 6 0.000000174 0.000001021 0.000000340 30 6 0.000000213 0.000001016 0.000000472 31 6 0.000000111 0.000000848 0.000000358 32 1 0.000000501 -0.000000604 0.000000542 33 1 0.000000552 0.000000290 0.000000804 34 1 -0.000000114 -0.000000092 0.000000025 35 1 0.000000032 0.000000616 0.000000145 36 1 -0.000000080 -0.000000254 -0.000000165 37 1 -0.000000123 -0.000000724 -0.000000292 38 1 -0.000000212 -0.000001252 -0.000000515 39 1 -0.000000408 -0.000000994 -0.000000706 40 1 -0.000000324 -0.000000479 -0.000000504 41 1 -0.000000064 0.000000360 -0.000000006 42 1 0.000000166 0.000001178 0.000000435 43 1 0.000000274 0.000001211 0.000000603 44 1 0.000000341 0.000000286 0.000000468 45 1 0.000000205 -0.000000001 0.000000363 46 1 -0.000000320 0.000000468 -0.000000363 47 1 -0.000000330 0.000000680 -0.000000322 48 1 -0.000000220 0.000000805 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001657 RMS 0.000000510 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 0.000000040 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -3.09D-11 DEPred=-2.02D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00295 0.00326 0.00405 0.00760 Eigenvalues --- 0.00948 0.00960 0.01078 0.01403 0.01645 Eigenvalues --- 0.01806 0.01920 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02258 0.02263 0.02275 0.02295 0.02409 Eigenvalues --- 0.02453 0.02500 0.03193 0.04574 0.04744 Eigenvalues --- 0.04909 0.05033 0.05470 0.05543 0.05598 Eigenvalues --- 0.05736 0.05956 0.06596 0.06734 0.07234 Eigenvalues --- 0.07420 0.08535 0.08602 0.09804 0.12728 Eigenvalues --- 0.15004 0.15500 0.15789 0.15897 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16026 0.16051 0.16161 0.16925 0.18347 Eigenvalues --- 0.18993 0.19426 0.20713 0.21923 0.22202 Eigenvalues --- 0.22226 0.22927 0.23129 0.23489 0.23883 Eigenvalues --- 0.24347 0.24585 0.24847 0.24923 0.25038 Eigenvalues --- 0.25154 0.25316 0.25755 0.26300 0.26807 Eigenvalues --- 0.27570 0.28828 0.29540 0.29851 0.30730 Eigenvalues --- 0.32422 0.33360 0.34458 0.34507 0.34541 Eigenvalues --- 0.34687 0.34699 0.34816 0.35204 0.35351 Eigenvalues --- 0.35419 0.35451 0.35484 0.35495 0.35525 Eigenvalues --- 0.35665 0.35965 0.35978 0.36485 0.36873 Eigenvalues --- 0.39859 0.40714 0.41138 0.42007 0.42443 Eigenvalues --- 0.42966 0.44318 0.45507 0.45864 0.46736 Eigenvalues --- 0.46816 0.46981 0.47485 0.47692 0.48003 Eigenvalues --- 0.48115 0.48523 0.49160 0.51079 0.51965 Eigenvalues --- 0.52515 0.53966 0.54399 0.56620 0.59601 Eigenvalues --- 0.62643 0.68210 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.45821343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94027718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 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0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.478426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382602 9.366917 -0.039967 4 8 0 1.081473 8.427446 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117575 10.929020 5.949304 7 7 0 2.699218 12.613282 4.557544 8 7 0 -0.488849 7.381084 6.490148 9 7 0 3.764178 4.213629 11.972958 10 6 0 3.042216 11.800599 5.588986 11 6 0 1.476775 12.202174 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193676 4.182002 14 6 0 -1.352209 8.341257 4.377537 15 6 0 -1.363534 7.116939 3.455191 16 6 0 -1.474793 7.893210 5.807157 17 6 0 -2.183718 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979993 4.694074 11.262084 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114977 6.362644 10.059543 22 6 0 0.815622 5.789160 10.909371 23 6 0 2.015261 5.284080 10.388635 24 6 0 2.268875 5.361884 9.013070 25 6 0 1.328585 5.934716 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292709 1.975278 28 6 0 1.296069 9.724356 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996886 11.854834 6.094989 33 1 0 0.828053 12.596906 3.501725 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974565 4.140772 36 1 0 -2.733750 7.069974 8.956133 37 1 0 -1.028765 6.770060 10.479516 38 1 0 0.624103 5.737074 11.975688 39 1 0 3.197495 4.971181 8.610941 40 1 0 1.519663 5.988923 7.105918 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453413 10.828087 -0.975815 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940591 11.085156 4.835919 45 1 0 -0.253851 10.109008 6.146636 46 1 0 -0.481160 6.499087 3.637251 47 1 0 -2.256671 6.513192 3.635041 48 1 0 -1.363548 7.424949 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439565 3.884174 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195302 3.083100 1.348469 7 N 7.625224 5.329492 5.637041 4.488337 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371714 9 N 9.343262 12.684794 13.144409 9.009735 10.158730 10 C 7.206046 5.845270 6.167901 4.057592 2.080651 11 C 6.591848 4.021889 5.238933 3.800822 1.344810 12 C 4.083767 3.010825 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712793 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976121 5.916613 18 C 2.540814 6.345489 8.773194 4.072117 5.333788 19 C 8.183771 11.568649 12.244538 7.975556 9.159453 20 C 3.979953 7.629227 9.471605 4.749108 6.043874 21 C 4.695788 8.720685 10.828835 6.073229 7.042188 22 C 6.069738 9.945697 11.625136 6.959509 7.950903 23 C 6.759701 10.211073 11.205367 6.762100 7.992369 24 C 6.292597 9.302082 9.900035 5.603870 7.127860 25 C 4.977782 7.982735 8.962373 4.465703 6.104540 26 C 5.259926 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708990 31 C 5.599934 1.353007 4.065834 3.683851 3.679082 32 H 7.991429 6.920442 6.814200 4.782425 3.122707 33 H 6.776747 3.415746 5.039150 4.289000 2.135163 34 H 4.102361 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241668 10.601077 6.039941 6.840437 37 H 4.419719 8.732395 11.359604 6.576966 7.296799 38 H 6.766781 10.808865 12.674543 7.981880 8.802087 39 H 7.118225 9.741439 9.737801 5.790584 7.452500 40 H 4.921524 7.361539 7.951049 3.614017 5.602457 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115124 43 H 7.361158 2.554501 4.507395 5.764526 5.439581 44 H 4.149043 2.310303 6.145748 3.358953 2.072496 45 H 3.492319 3.839083 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472433 2.619523 5.173624 47 H 3.462981 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424533 0.000000 9 N 9.170178 11.255073 7.627727 0.000000 10 C 1.320773 1.357194 5.728231 9.941752 0.000000 11 C 2.201628 1.321097 5.659485 11.329794 2.085211 12 C 2.430540 3.599550 3.369460 10.036994 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923216 3.169512 10.357364 6.774982 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031608 2.305366 7.756215 7.336378 18 C 5.232963 7.358983 1.377499 6.858758 6.538027 19 C 8.236744 10.379960 6.482613 1.162374 9.093438 20 C 5.620835 7.858191 2.461103 5.390008 6.842572 21 C 6.536829 8.789889 3.730627 4.829831 7.715251 22 C 7.260544 9.511166 4.874977 3.508204 8.330763 23 C 7.182164 9.390773 5.085882 2.591265 8.158204 24 C 6.356300 8.521718 4.248216 3.509325 7.333448 25 C 5.523140 7.716524 2.867580 4.831462 6.634460 26 C 4.024336 4.365369 4.423074 11.339432 4.652797 27 C 4.398177 4.471403 5.180076 11.507107 4.775495 28 C 5.483724 5.047999 6.529369 12.820886 5.623635 29 C 6.175318 5.506983 7.203679 13.910735 6.298109 30 C 5.915779 5.416887 6.684520 13.782179 6.205056 31 C 4.908993 4.866019 5.359353 12.562636 5.432097 32 H 2.100039 2.150098 6.347630 9.643271 1.081838 33 H 3.230380 2.148552 6.153836 12.274443 3.145358 34 H 3.243617 5.022898 1.912374 8.158650 4.380870 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889747 8.921490 3.349247 7.712522 8.190133 37 H 6.907910 9.116515 4.071844 5.633649 8.111504 38 H 8.093458 10.325560 5.833745 3.490123 9.132556 39 H 6.614105 8.664873 4.888203 3.492588 7.469757 40 H 5.108797 7.194977 2.520200 5.646024 6.196356 41 H 4.187991 4.537498 4.923209 10.699311 4.577854 42 H 7.122983 6.232866 8.277094 14.912509 7.123502 43 H 6.712342 6.088898 7.445593 14.694865 6.974676 44 H 3.258280 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953066 2.986134 9.629653 6.658038 47 H 6.632449 7.913466 3.468438 10.538475 7.736457 48 H 6.078358 6.931868 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669653 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368316 8.960325 8.921262 8.914421 9.256570 20 C 7.381182 5.359474 5.277397 4.930074 5.474199 21 C 8.374800 6.405181 6.524090 6.142543 6.763528 22 C 9.253516 7.483958 7.589946 7.340132 7.878866 23 C 9.250486 7.671627 7.622059 7.537870 7.927691 24 C 8.360691 6.825211 6.589773 6.593714 6.867651 25 C 7.383545 5.626596 5.334356 5.232069 5.558020 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581289 4.861187 5.902139 34 H 4.384361 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621325 6.561102 6.817596 6.309312 7.040848 38 H 10.093652 8.347064 8.552874 8.271606 8.857404 39 H 8.606998 7.280602 6.930203 7.069577 7.210341 40 H 6.829440 5.136038 4.615326 4.607080 4.786758 41 H 4.007842 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172760 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983750 8.546845 12.902635 9.541017 30 C 5.868765 8.213548 7.959215 12.722954 9.089299 31 C 4.527305 6.851782 6.606902 11.482586 7.761150 32 H 6.761403 7.935459 7.048825 8.888725 7.142683 33 H 5.722138 7.618945 7.213452 11.283119 8.076522 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752880 6.897269 42 H 7.638074 10.050685 9.623495 13.920341 10.611524 43 H 6.514261 8.774737 8.661643 13.617504 9.866466 44 H 3.378933 5.135188 5.003136 9.874842 6.123338 45 H 2.552588 3.919484 3.531078 8.120780 4.475382 46 H 2.763942 4.792924 4.183513 8.565964 5.078977 47 H 2.689585 4.480679 4.392892 9.428872 5.578474 48 H 3.434301 5.703897 5.399617 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072268 9.025011 7.915839 6.705361 27 C 8.696273 9.603530 9.356627 8.133952 7.049416 28 C 10.079058 10.986582 10.715480 9.471081 8.410990 29 C 10.840775 11.847949 11.703193 10.513530 9.372114 30 C 10.323616 11.430705 11.448783 10.353775 9.123400 31 C 8.969947 10.100836 10.180203 9.137475 7.875348 32 H 7.923966 8.372043 8.095495 7.325272 6.817681 33 H 9.097269 10.060754 10.115158 9.208497 8.151376 34 H 5.105020 5.998744 5.843248 4.725105 3.531870 35 H 6.800757 8.070039 8.397787 7.540985 6.166331 36 H 2.928446 4.248960 5.272057 5.286498 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247969 9.040577 8.662398 7.387672 6.404447 42 H 11.918152 12.914318 12.740726 11.530528 10.411048 43 H 11.054324 12.213618 12.314747 11.265676 10.002680 44 H 7.090133 8.247343 8.556997 7.778502 6.542500 45 H 5.418982 6.518321 6.813469 6.092272 4.902053 46 H 6.434169 7.420874 7.299969 6.144538 4.914861 47 H 6.773753 7.929633 8.085243 7.122448 5.811274 48 H 7.826410 8.928560 8.928057 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608464 6.429618 7.194191 7.206737 33 H 3.141602 3.657005 4.065589 4.061806 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336201 9.142067 10.511753 11.159752 10.518163 38 H 10.051627 10.628407 12.013624 12.845570 12.382225 39 H 8.137906 8.171054 9.453997 10.589006 10.571231 40 H 5.884081 6.111617 7.450826 8.461107 8.304419 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636190 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012219 4.960234 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849491 8.739707 8.543067 5.218979 5.204583 37 H 9.141229 8.386666 9.278441 5.634995 6.814609 38 H 11.036371 9.131553 10.904446 7.023337 8.939191 39 H 9.432245 7.372497 9.479980 5.012399 8.078928 40 H 7.115654 6.447287 7.558702 2.743541 5.623998 41 H 3.368800 5.267271 4.217347 3.169807 4.519809 42 H 3.389592 7.975379 4.828813 6.929638 6.059532 43 H 2.135645 7.996770 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682082 3.640362 2.559998 45 H 4.103362 4.595578 3.788893 2.553410 3.023854 46 H 4.246714 7.401175 6.238253 2.643505 3.062083 47 H 4.425518 8.584372 6.822380 3.876357 2.513193 48 H 3.063953 7.871547 5.722869 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457146 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804661 10.087209 7.322802 5.421524 42 H 11.087155 12.242918 13.917219 11.564567 9.479916 43 H 9.721108 11.165590 13.133861 11.535430 9.225522 44 H 6.026049 7.104788 9.056851 8.291877 6.097322 45 H 4.824821 5.524754 7.339105 6.661971 4.587012 46 H 5.804358 6.869489 8.445815 6.372173 4.036732 47 H 5.371371 6.958489 8.858194 7.542234 5.155826 48 H 6.700590 8.106204 9.917877 8.081838 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821751 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829038003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000023 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2792 367. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000021 0.000000196 0.000000028 2 9 0.000000249 0.000000817 0.000000492 3 9 -0.000000014 0.000000740 0.000000108 4 8 0.000000000 0.000000076 -0.000000038 5 7 0.000000279 -0.000000186 0.000000559 6 7 0.000000302 -0.000000237 0.000000403 7 7 0.000000725 -0.000000205 0.000000811 8 7 -0.000000068 -0.000000083 -0.000000278 9 7 -0.000000449 -0.000001682 -0.000000898 10 6 0.000000447 -0.000000314 0.000000445 11 6 0.000000496 0.000000062 0.000000668 12 6 0.000000254 0.000000150 0.000000349 13 6 0.000000020 0.000000297 0.000000111 14 6 -0.000000052 0.000000404 -0.000000010 15 6 -0.000000242 0.000000632 -0.000000215 16 6 -0.000000120 0.000000196 -0.000000042 17 6 -0.000000189 -0.000000136 -0.000000150 18 6 -0.000000191 -0.000000215 -0.000000271 19 6 -0.000000415 -0.000001408 -0.000000803 20 6 -0.000000187 -0.000000591 -0.000000393 21 6 -0.000000198 -0.000000806 -0.000000334 22 6 -0.000000243 -0.000001104 -0.000000531 23 6 -0.000000282 -0.000001181 -0.000000626 24 6 -0.000000319 -0.000000929 -0.000000567 25 6 -0.000000296 -0.000000615 -0.000000542 26 6 0.000000072 0.000000542 0.000000216 27 6 0.000000017 0.000000534 0.000000126 28 6 0.000000032 0.000000782 0.000000179 29 6 0.000000155 0.000000994 0.000000385 30 6 0.000000217 0.000001019 0.000000469 31 6 0.000000189 0.000000785 0.000000378 32 1 0.000000429 -0.000000628 0.000000514 33 1 0.000000467 0.000000323 0.000000690 34 1 -0.000000075 -0.000000074 -0.000000085 35 1 0.000000034 0.000000599 0.000000145 36 1 -0.000000124 -0.000000225 -0.000000221 37 1 -0.000000120 -0.000000769 -0.000000296 38 1 -0.000000237 -0.000001261 -0.000000533 39 1 -0.000000407 -0.000000967 -0.000000741 40 1 -0.000000296 -0.000000460 -0.000000506 41 1 -0.000000048 0.000000338 -0.000000004 42 1 0.000000159 0.000001183 0.000000429 43 1 0.000000285 0.000001211 0.000000593 44 1 0.000000333 0.000000305 0.000000527 45 1 0.000000248 -0.000000064 0.000000295 46 1 -0.000000317 0.000000450 -0.000000356 47 1 -0.000000314 0.000000699 -0.000000312 48 1 -0.000000224 0.000000803 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000031 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= -1.27D-11 DEPred=-9.48D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00307 0.00326 0.00407 0.00753 Eigenvalues --- 0.00950 0.00955 0.01079 0.01404 0.01645 Eigenvalues --- 0.01806 0.01919 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02257 0.02263 0.02275 0.02295 0.02405 Eigenvalues --- 0.02454 0.02500 0.03189 0.04574 0.04742 Eigenvalues --- 0.04878 0.05036 0.05471 0.05544 0.05596 Eigenvalues --- 0.05754 0.05943 0.06582 0.06733 0.07240 Eigenvalues --- 0.07417 0.08532 0.08601 0.09800 0.12736 Eigenvalues --- 0.15035 0.15499 0.15759 0.15897 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16026 0.16051 0.16160 0.16932 0.18307 Eigenvalues --- 0.18985 0.19430 0.20726 0.21907 0.22142 Eigenvalues --- 0.22217 0.22921 0.23123 0.23485 0.23884 Eigenvalues --- 0.24352 0.24593 0.24848 0.24921 0.25037 Eigenvalues --- 0.25157 0.25320 0.25756 0.26275 0.26828 Eigenvalues --- 0.27584 0.28836 0.29542 0.29870 0.30738 Eigenvalues --- 0.32437 0.33362 0.34457 0.34507 0.34539 Eigenvalues --- 0.34680 0.34692 0.34816 0.35209 0.35351 Eigenvalues --- 0.35419 0.35452 0.35484 0.35496 0.35527 Eigenvalues --- 0.35665 0.35972 0.35983 0.36485 0.36857 Eigenvalues --- 0.39860 0.40704 0.41106 0.41993 0.42445 Eigenvalues --- 0.42966 0.44304 0.45504 0.45834 0.46743 Eigenvalues --- 0.46814 0.46982 0.47480 0.47699 0.47963 Eigenvalues --- 0.48113 0.48537 0.49157 0.51042 0.51966 Eigenvalues --- 0.52501 0.53965 0.54388 0.56630 0.59598 Eigenvalues --- 0.62683 0.68186 1.26492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.83684731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92198069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 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 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.200603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693354 2 9 0 -1.999297 10.813151 2.800567 3 9 0 2.382594 9.366905 -0.039971 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949318 7 7 0 2.699239 12.613262 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042221 11.800590 5.588998 11 6 0 1.476797 12.202158 4.271312 12 6 0 -0.110677 10.433587 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377540 15 6 0 -1.363541 7.116945 3.455194 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183719 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114991 6.362614 10.059539 22 6 0 0.815610 5.789130 10.909367 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268891 5.361920 9.013073 25 6 0 1.328600 5.934751 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292705 1.975276 28 6 0 1.296063 9.724348 0.662984 29 6 0 0.330573 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996885 11.854825 6.095011 33 1 0 0.828086 12.596884 3.501701 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211720 8.974572 4.140776 36 1 0 -2.733752 7.069972 8.956134 37 1 0 -1.028791 6.770001 10.479511 38 1 0 0.624080 5.737018 11.975680 39 1 0 3.197523 4.971243 8.610946 40 1 0 1.519689 5.988981 7.105925 41 1 0 1.957300 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253854 10.109017 6.146634 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256678 6.513199 3.635048 48 1 0 -1.363557 7.424954 2.406751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195324 3.083104 1.348469 7 N 7.625229 5.329502 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144405 9.009734 10.158724 10 C 7.206045 5.845278 6.167919 4.057589 2.080651 11 C 6.591858 4.021898 5.238921 3.800805 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244534 7.975555 9.159448 20 C 3.979954 7.629229 9.471603 4.749108 6.043873 21 C 4.695788 8.720698 10.828841 6.073238 7.042210 22 C 6.069737 9.945709 11.625141 6.959517 7.950920 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302074 9.900022 5.603859 7.127834 25 C 4.977784 7.982727 8.962360 4.465690 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991423 6.920451 6.814226 4.782424 3.122707 33 H 6.776763 3.415756 5.039117 4.288978 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840442 37 H 4.419718 8.732418 11.359620 6.576985 7.296840 38 H 6.766780 10.808882 12.674554 7.981893 8.802117 39 H 7.118227 9.741424 9.737778 5.790565 7.452457 40 H 4.921527 7.361521 7.951026 3.613988 5.602405 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255053 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941732 0.000000 11 C 2.201628 1.321097 5.659480 11.329782 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236734 10.379940 6.482613 1.162374 9.093419 20 C 5.620828 7.858183 2.461103 5.390009 6.842561 21 C 6.536845 8.789908 3.730630 4.829831 7.715265 22 C 7.260556 9.511179 4.874979 3.508204 8.330773 23 C 7.182154 9.390757 5.085882 2.591265 8.158187 24 C 6.356267 8.521674 4.248214 3.509325 7.333404 25 C 5.523105 7.716481 2.867576 4.831462 6.634416 26 C 4.024348 4.365369 4.423073 11.339432 4.652806 27 C 4.398195 4.471399 5.180075 11.507105 4.775507 28 C 5.483744 5.048000 6.529367 12.820883 5.623652 29 C 6.175336 5.506990 7.203678 13.910732 6.298127 30 C 5.915793 5.416898 6.684520 13.782178 6.205072 31 C 4.909003 4.866026 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347618 9.643245 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243618 5.022884 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139024 36 H 6.889741 8.921495 3.349247 7.712525 8.190129 37 H 6.907944 9.116558 4.071850 5.633648 8.111540 38 H 8.093483 10.325590 5.833749 3.490123 9.132580 39 H 6.614054 8.664805 4.888199 3.492589 7.469691 40 H 5.108739 7.194907 2.520194 5.646024 6.196287 41 H 4.188010 4.537489 4.923207 10.699308 4.577864 42 H 7.123002 6.232874 8.277093 14.912507 7.123522 43 H 6.712354 6.088912 7.445594 14.694865 6.974692 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516941 4.185358 2.759494 9.211199 3.746530 46 H 5.632350 6.953056 2.986135 9.629655 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379553 4.264952 3.667700 4.343323 19 C 10.368305 8.960328 8.921263 8.914422 9.256571 20 C 7.381179 5.359480 5.277399 4.930074 5.474198 21 C 8.374822 6.405205 6.524102 6.142547 6.763525 22 C 9.253533 7.483978 7.589956 7.340135 7.878862 23 C 9.250477 7.671631 7.622059 7.537870 7.927691 24 C 8.360656 6.825198 6.589764 6.593712 6.867655 25 C 7.383511 5.626582 5.334345 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581277 4.861183 5.902129 34 H 4.384348 2.658529 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621371 6.561140 6.817617 6.309319 7.040842 38 H 10.093684 8.347093 8.552890 8.271611 8.857399 39 H 8.606943 7.280577 6.930186 7.069572 7.210348 40 H 6.829381 5.136005 4.615303 4.607074 4.786769 41 H 4.007826 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004202 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935450 7.048812 8.888700 7.142667 33 H 5.722140 7.618959 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378940 5.135202 5.003146 9.874848 6.123347 45 H 2.552588 3.919492 3.531084 8.120786 4.475390 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915829 6.705350 27 C 8.696282 9.603537 9.356625 8.133940 7.049403 28 C 10.079067 10.986589 10.715478 9.471069 8.410977 29 C 10.840785 11.847957 11.703192 10.513519 9.372103 30 C 10.323627 11.430714 11.448783 10.353766 9.123390 31 C 8.969959 10.100846 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095472 7.325221 6.817632 33 H 9.097294 10.060774 10.115151 9.208466 8.151345 34 H 5.105029 5.998752 5.843248 4.725095 3.531857 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387659 6.404433 42 H 11.918162 12.914326 12.740725 11.530517 10.411037 43 H 11.054336 12.213628 12.314748 11.265667 10.002671 44 H 7.090160 8.247366 8.557004 7.778493 6.542490 45 H 5.419008 6.518343 6.813476 6.092261 4.902039 46 H 6.434164 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929625 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608482 6.429641 7.194215 7.206756 33 H 3.141585 3.656977 4.065561 4.061787 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336221 9.142085 10.511770 11.159771 10.518183 38 H 10.051642 10.628419 12.013636 12.845584 12.382240 39 H 8.137887 8.171033 9.453976 10.588987 10.571213 40 H 5.884059 6.111593 7.450803 8.461085 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636188 5.957633 5.403754 48 H 2.662978 3.187352 3.924477 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960218 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739698 8.543084 5.218980 5.204583 37 H 9.141250 8.386697 9.278490 5.635011 6.814617 38 H 11.036386 9.131574 10.904480 7.023348 8.939197 39 H 9.432228 7.372423 9.479927 5.012382 8.078922 40 H 7.115634 6.447214 7.558646 2.743513 5.623992 41 H 3.368800 5.267288 4.217316 3.169806 4.519809 42 H 3.389592 7.975405 4.828794 6.929638 6.059533 43 H 2.135646 7.996789 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560000 45 H 4.103360 4.595574 3.788898 2.553412 3.023850 46 H 4.246711 7.401176 6.238236 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063951 7.871554 5.722856 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804676 10.087220 7.322780 5.421498 42 H 11.087156 12.242936 13.917232 11.564548 9.479895 43 H 9.721111 11.165612 13.133877 11.535414 9.225504 44 H 6.026063 7.104830 9.056883 8.291857 6.097295 45 H 4.824829 5.524797 7.339136 6.661949 4.586980 46 H 5.804355 6.869482 8.445809 6.372183 4.036747 47 H 5.371364 6.958472 8.858181 7.542249 5.155846 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830090913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2137 328. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2427 565. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000082 0.000000208 -0.000000018 2 9 0.000000246 0.000000810 0.000000470 3 9 -0.000000019 0.000000754 0.000000104 4 8 -0.000000028 0.000000084 -0.000000149 5 7 0.000000327 0.000000082 0.000000357 6 7 0.000000437 -0.000000419 0.000000534 7 7 0.000000348 -0.000000173 0.000000657 8 7 -0.000000163 -0.000000056 -0.000000204 9 7 -0.000000391 -0.000001699 -0.000000852 10 6 0.000000475 -0.000000441 0.000000522 11 6 0.000000500 0.000000126 0.000000685 12 6 0.000000298 0.000000054 0.000000338 13 6 0.000000109 0.000000352 0.000000165 14 6 -0.000000034 0.000000395 0.000000015 15 6 -0.000000252 0.000000590 -0.000000207 16 6 -0.000000074 0.000000195 -0.000000124 17 6 -0.000000076 -0.000000079 -0.000000254 18 6 -0.000000165 -0.000000363 -0.000000082 19 6 -0.000000573 -0.000001355 -0.000000941 20 6 -0.000000212 -0.000000549 -0.000000385 21 6 -0.000000181 -0.000000788 -0.000000438 22 6 -0.000000070 -0.000001132 -0.000000579 23 6 -0.000000299 -0.000001164 -0.000000558 24 6 -0.000000416 -0.000000930 -0.000000552 25 6 -0.000000238 -0.000000688 -0.000000465 26 6 0.000000121 0.000000539 0.000000212 27 6 0.000000058 0.000000518 0.000000102 28 6 0.000000019 0.000000762 0.000000224 29 6 0.000000163 0.000001014 0.000000361 30 6 0.000000225 0.000001016 0.000000457 31 6 0.000000128 0.000000834 0.000000366 32 1 0.000000490 -0.000000622 0.000000545 33 1 0.000000538 0.000000285 0.000000803 34 1 -0.000000106 -0.000000074 -0.000000026 35 1 0.000000031 0.000000611 0.000000145 36 1 -0.000000087 -0.000000244 -0.000000175 37 1 -0.000000125 -0.000000713 -0.000000293 38 1 -0.000000225 -0.000001228 -0.000000544 39 1 -0.000000444 -0.000000989 -0.000000728 40 1 -0.000000329 -0.000000486 -0.000000517 41 1 -0.000000061 0.000000354 -0.000000005 42 1 0.000000164 0.000001180 0.000000435 43 1 0.000000276 0.000001210 0.000000604 44 1 0.000000344 0.000000284 0.000000479 45 1 0.000000216 -0.000000020 0.000000356 46 1 -0.000000317 0.000000460 -0.000000360 47 1 -0.000000323 0.000000688 -0.000000318 48 1 -0.000000220 0.000000806 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001699 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000044 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= 1.82D-11 DEPred=-8.20D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00291 0.00327 0.00406 0.00765 Eigenvalues --- 0.00948 0.00963 0.01077 0.01404 0.01645 Eigenvalues --- 0.01806 0.01920 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02263 0.02275 0.02295 0.02410 Eigenvalues --- 0.02452 0.02500 0.03195 0.04574 0.04744 Eigenvalues --- 0.04922 0.05036 0.05469 0.05542 0.05598 Eigenvalues --- 0.05738 0.05968 0.06613 0.06735 0.07239 Eigenvalues --- 0.07421 0.08533 0.08600 0.09807 0.12726 Eigenvalues --- 0.14991 0.15497 0.15789 0.15895 0.15951 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16026 0.16051 0.16155 0.16928 0.18370 Eigenvalues --- 0.18988 0.19426 0.20695 0.21929 0.22199 Eigenvalues --- 0.22260 0.22930 0.23124 0.23493 0.23881 Eigenvalues --- 0.24346 0.24592 0.24846 0.24921 0.25038 Eigenvalues --- 0.25155 0.25321 0.25754 0.26302 0.26799 Eigenvalues --- 0.27561 0.28837 0.29542 0.29844 0.30731 Eigenvalues --- 0.32433 0.33356 0.34457 0.34507 0.34540 Eigenvalues --- 0.34684 0.34702 0.34815 0.35207 0.35352 Eigenvalues --- 0.35419 0.35450 0.35483 0.35496 0.35527 Eigenvalues --- 0.35665 0.35969 0.35980 0.36484 0.36875 Eigenvalues --- 0.39884 0.40700 0.41049 0.41966 0.42448 Eigenvalues --- 0.42964 0.44325 0.45502 0.45929 0.46749 Eigenvalues --- 0.46823 0.46980 0.47481 0.47692 0.48003 Eigenvalues --- 0.48114 0.48527 0.49161 0.51092 0.51958 Eigenvalues --- 0.52534 0.53973 0.54394 0.56623 0.59588 Eigenvalues --- 0.62629 0.68209 1.26479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.81020824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93678846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000029 0.000004 NO Predicted change in Energy=-1.682690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975537 6.693351 2 9 0 -1.999296 10.813145 2.800568 3 9 0 2.382606 9.366923 -0.039965 4 8 0 1.081475 8.427444 4.474813 5 7 0 1.112724 11.201111 5.092208 6 7 0 2.117577 10.929018 5.949298 7 7 0 2.699208 12.613292 4.557546 8 7 0 -0.488848 7.381081 6.490147 9 7 0 3.764175 4.213626 11.972959 10 6 0 3.042214 11.800603 5.588981 11 6 0 1.476766 12.202181 4.271328 12 6 0 -0.110677 10.433579 5.114465 13 6 0 -0.055617 9.193674 4.182002 14 6 0 -1.352207 8.341254 4.377536 15 6 0 -1.363531 7.116937 3.455189 16 6 0 -1.474792 7.893207 5.807155 17 6 0 -2.183717 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979991 4.694071 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114971 6.362658 10.059545 22 6 0 0.815628 5.789173 10.909373 23 6 0 2.015260 5.284078 10.388635 24 6 0 2.268867 5.361867 9.013068 25 6 0 1.328579 5.934700 8.171802 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182928 9.292711 1.975279 28 6 0 1.296072 9.724359 0.662989 29 6 0 0.330581 10.509361 0.053113 30 6 0 -0.787955 10.870532 0.796548 31 6 0 -0.899098 10.438700 2.107759 32 1 0 3.996885 11.854838 6.094981 33 1 0 0.828039 12.596915 3.501735 34 1 0 0.904314 7.985724 5.327958 35 1 0 -2.211717 8.974561 4.140770 36 1 0 -2.733749 7.069975 8.956133 37 1 0 -1.028752 6.770086 10.479518 38 1 0 0.624115 5.737099 11.975692 39 1 0 3.197481 4.971152 8.610938 40 1 0 1.519651 5.988896 7.105914 41 1 0 1.957308 8.680207 2.419940 42 1 0 0.453416 10.828091 -0.975813 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940593 11.085152 4.835921 45 1 0 -0.253850 10.109005 6.146637 46 1 0 -0.481157 6.499085 3.637251 47 1 0 -2.256668 6.513189 3.635039 48 1 0 -1.363544 7.424946 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912912 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439562 3.884172 5.596074 2.841721 0.000000 6 N 5.924573 5.184262 6.195293 3.083097 1.348469 7 N 7.625221 5.329487 5.637043 4.488343 2.190217 8 N 2.553774 5.260561 7.404808 2.760863 4.371715 9 N 9.343261 12.684794 13.144411 9.009736 10.158734 10 C 7.206046 5.845266 6.167894 4.057594 2.080651 11 C 6.591843 4.021885 5.238939 3.800829 1.344810 12 C 4.083763 3.010825 5.824291 2.419702 1.444407 13 C 4.031161 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712795 3.807188 5.595720 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331297 9.521315 4.976121 5.916611 18 C 2.540814 6.345488 8.773195 4.072117 5.333788 19 C 8.183771 11.568648 12.244539 7.975557 9.159456 20 C 3.979953 7.629226 9.471606 4.749109 6.043875 21 C 4.695789 8.720679 10.828831 6.073224 7.042179 22 C 6.069738 9.945693 11.625133 6.959506 7.950896 23 C 6.759701 10.211073 11.205368 6.762101 7.992371 24 C 6.292597 9.302085 9.900041 5.603876 7.127873 25 C 4.977781 7.982739 8.962379 4.465709 6.104553 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672515 29 C 7.833788 3.615124 2.350454 4.944658 5.146138 30 C 6.920194 2.342378 3.607361 4.795110 4.708987 31 C 5.599932 1.353007 4.065834 3.683851 3.679080 32 H 7.991430 6.920438 6.814189 4.782425 3.122707 33 H 6.776740 3.415742 5.039163 4.289009 2.135163 34 H 4.102362 4.776291 5.736519 0.976913 3.230746 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241666 10.601077 6.039941 6.840435 37 H 4.419720 8.732385 11.359597 6.576958 7.296781 38 H 6.766782 10.808858 12.674538 7.981875 8.802074 39 H 7.118224 9.741446 9.737810 5.790594 7.452520 40 H 4.921522 7.361547 7.951059 3.614030 5.602480 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115121 43 H 7.361157 2.554501 4.507395 5.764526 5.439578 44 H 4.149037 2.310303 6.145749 3.358953 2.072496 45 H 3.492316 3.839085 6.765769 2.721348 2.042557 46 H 4.205340 4.649290 5.472435 2.619522 5.173625 47 H 3.462984 4.387733 6.570564 3.938628 5.954221 48 H 4.608693 3.469751 4.877634 3.355594 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435520 6.424538 0.000000 9 N 9.170184 11.255083 7.627726 0.000000 10 C 1.320773 1.357193 5.728235 9.941762 0.000000 11 C 2.201628 1.321097 5.659488 11.329800 2.085210 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295077 4.407253 2.966600 10.004534 4.286284 14 C 4.605037 5.890388 2.475974 10.045154 5.722380 15 C 5.733294 6.923218 3.169512 10.357363 6.774982 16 C 4.705472 6.423628 1.304161 8.888376 5.976511 17 C 6.020394 8.031607 2.305366 7.756215 7.336379 18 C 5.232965 7.358985 1.377499 6.858757 6.538031 19 C 8.236749 10.379968 6.482612 1.162374 9.093447 20 C 5.620839 7.858195 2.461103 5.390007 6.842578 21 C 6.536822 8.789881 3.730626 4.829831 7.715245 22 C 7.260539 9.511161 4.874976 3.508203 8.330759 23 C 7.182168 9.390781 5.085882 2.591264 8.158212 24 C 6.356316 8.521739 4.248217 3.509324 7.333468 25 C 5.523156 7.716544 2.867581 4.831462 6.634480 26 C 4.024330 4.365369 4.423074 11.339433 4.652794 27 C 4.398170 4.471405 5.180077 11.507108 4.775490 28 C 5.483716 5.048000 6.529369 12.820886 5.623629 29 C 6.175311 5.506980 7.203679 13.910735 6.298102 30 C 5.915773 5.416883 6.684520 13.782179 6.205050 31 C 4.908988 4.866016 5.359353 12.562636 5.432092 32 H 2.100039 2.150098 6.347635 9.643283 1.081838 33 H 3.230380 2.148552 6.153839 12.274448 3.145358 34 H 3.243617 5.022904 1.912375 8.158650 4.380874 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889749 8.921488 3.349247 7.712521 8.190134 37 H 6.907894 9.116496 4.071842 5.633649 8.111487 38 H 8.093447 10.325547 5.833744 3.490123 9.132544 39 H 6.614128 8.664904 4.888204 3.492588 7.469788 40 H 5.108824 7.195009 2.520202 5.646024 6.196388 41 H 4.187984 4.537503 4.923210 10.699312 4.577851 42 H 7.122975 6.232863 8.277094 14.912510 7.123494 43 H 6.712336 6.088892 7.445593 14.694865 6.974669 44 H 3.258281 3.957380 4.081749 10.967680 4.116032 45 H 2.516950 4.185357 2.759491 9.211191 3.746535 46 H 5.632343 6.953071 2.986133 9.629651 6.658039 47 H 6.632448 7.913468 3.468438 10.538475 7.736458 48 H 6.078355 6.931870 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377468 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881588 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205937 4.782496 4.812229 3.912268 4.669655 18 C 6.666152 4.379545 4.264950 3.667700 4.343324 19 C 10.368321 8.960324 8.921262 8.914421 9.256569 20 C 7.381184 5.359472 5.277397 4.930074 5.474199 21 C 8.374790 6.405172 6.524085 6.142541 6.763530 22 C 9.253509 7.483950 7.589942 7.340131 7.878867 23 C 9.250491 7.671626 7.622058 7.537870 7.927690 24 C 8.360707 6.825217 6.589778 6.593715 6.867648 25 C 7.383561 5.626604 5.334361 5.232071 5.558018 26 C 3.298784 2.514297 1.523581 2.534667 2.995186 27 C 3.717956 3.581827 2.532475 3.619809 3.661773 28 C 4.380909 4.722031 3.806855 4.766993 4.654946 29 C 4.687506 5.081115 4.350621 5.121825 5.094377 30 C 4.356185 4.392498 3.848308 4.420306 4.635638 31 C 3.665463 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581294 4.861188 5.902144 34 H 4.384367 2.658529 1.921933 2.474185 3.066785 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124984 5.740448 5.871526 4.948571 5.669223 37 H 8.621305 6.561085 6.817586 6.309309 7.040851 38 H 10.093638 8.347052 8.552868 8.271604 8.857406 39 H 8.607024 7.280614 6.930210 7.069579 7.210338 40 H 6.829468 5.136053 4.615337 4.607082 4.786753 41 H 4.007850 3.822479 2.724038 3.860047 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058691 43 H 5.004192 5.073351 4.697584 5.095393 5.348919 44 H 2.722158 1.091281 2.188260 2.812208 4.222798 45 H 3.300486 1.091433 2.176446 2.731492 4.174656 46 H 6.063070 4.218964 2.781843 2.168027 1.092461 47 H 6.834326 4.707805 3.511238 2.170524 1.092955 48 H 5.862252 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227634 0.000000 21 C 4.719588 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798744 24 C 5.540807 4.942046 3.762360 2.451474 2.423657 25 C 4.157666 3.762230 2.485145 3.717011 1.401678 26 C 3.860751 6.240825 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742906 29 C 6.573631 8.983750 8.546845 12.902636 9.541018 30 C 5.868764 8.213547 7.959215 12.722954 9.089299 31 C 4.527305 6.851781 6.606902 11.482586 7.761150 32 H 6.761406 7.935462 7.048830 8.888736 7.142690 33 H 5.722138 7.618940 7.213450 11.283124 8.076523 34 H 2.428648 4.176598 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603722 2.939026 37 H 4.826109 2.738010 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673442 3.406809 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752881 6.897270 42 H 7.638074 10.050684 9.623495 13.920342 10.611524 43 H 6.514260 8.774736 8.661642 13.617504 9.866465 44 H 3.378930 5.135182 5.003132 9.874840 6.123334 45 H 2.552587 3.919481 3.531075 8.120778 4.475380 46 H 2.763941 4.792926 4.183514 8.565962 5.078977 47 H 2.689586 4.480682 4.392893 9.428871 5.578475 48 H 3.434301 5.703899 5.399618 10.234304 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031549 9.072265 9.025011 7.915844 6.705366 27 C 8.696269 9.603527 9.356628 8.133958 7.049421 28 C 10.079054 10.986579 10.715481 9.471087 8.410995 29 C 10.840771 11.847946 11.703194 10.513535 9.372119 30 C 10.323611 11.430701 11.448783 10.353780 9.123405 31 C 8.969942 10.100832 10.180203 9.137479 7.875352 32 H 7.923962 8.372041 8.095505 7.325295 6.817703 33 H 9.097258 10.060746 10.115161 9.208512 8.151391 34 H 5.105017 5.998741 5.843248 4.725110 3.531876 35 H 6.800755 8.070037 8.397787 7.540986 6.166333 36 H 2.928449 4.248962 5.272056 5.286496 4.290283 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247965 9.040575 8.662399 7.387678 6.404453 42 H 11.918148 12.914315 12.740727 11.530533 10.411053 43 H 11.054319 12.213614 12.314747 11.265680 10.002684 44 H 7.090122 8.247334 8.556995 7.778507 6.542506 45 H 5.418971 6.518311 6.813467 6.092277 4.902060 46 H 6.434171 7.420875 7.299968 6.144534 4.914857 47 H 6.773758 7.929637 8.085243 7.122444 5.811270 48 H 7.826411 8.928561 8.928056 7.816277 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623577 5.608457 6.429609 7.194182 7.206729 33 H 3.141609 3.657018 4.065601 4.061815 3.593031 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294926 8.307421 9.594866 10.024134 9.209190 37 H 8.336192 9.142059 10.511745 11.159744 10.518154 38 H 10.051621 10.628401 12.013618 12.845564 12.382219 39 H 8.137914 8.171063 9.454006 10.589015 10.571239 40 H 5.884091 6.111628 7.450836 8.461116 8.304428 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926236 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321333 3.651805 4.733622 5.439419 5.222382 47 H 4.004460 4.723491 5.636192 5.957637 5.403757 48 H 2.662980 3.187355 3.924481 4.233587 3.846571 31 32 33 34 35 31 C 0.000000 32 H 6.471015 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012222 4.960241 0.000000 35 H 2.828393 7.117701 4.771785 3.478054 0.000000 36 H 7.849489 8.739710 8.543059 5.218980 5.204583 37 H 9.141219 8.386650 9.278420 5.634988 6.814605 38 H 11.036364 9.131543 10.904431 7.023332 8.939189 39 H 9.432252 7.372532 9.480004 5.012407 8.078930 40 H 7.115663 6.447321 7.558727 2.743555 5.624001 41 H 3.368800 5.267265 4.217361 3.169807 4.519809 42 H 3.389592 7.975368 4.828821 6.929638 6.059532 43 H 2.135645 7.996762 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682078 3.640361 2.559996 45 H 4.103362 4.595580 3.788891 2.553409 3.023856 46 H 4.246715 7.401175 6.238261 2.643504 3.062083 47 H 4.425519 8.584373 6.822383 3.876356 2.513193 48 H 3.063955 7.871544 5.722875 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306003 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301088 4.958710 4.304702 0.000000 40 H 4.762715 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804653 10.087204 7.322812 5.421536 42 H 11.087155 12.242909 13.917212 11.564576 9.479925 43 H 9.721106 11.165581 13.133854 11.535438 9.225531 44 H 6.026043 7.104769 9.056837 8.291888 6.097335 45 H 4.824818 5.524736 7.339091 6.661981 4.587027 46 H 5.804360 6.869492 8.445818 6.372168 4.036725 47 H 5.371374 6.958496 8.858200 7.542228 5.155817 48 H 6.700592 8.106206 9.917879 8.081835 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982106 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490738 6.394848 6.057786 4.762342 4.402296 47 H 4.891833 6.871891 5.983861 4.906833 4.821752 48 H 3.550199 5.130736 4.544285 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828528830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000031 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3462. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3121 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000018 0.000000201 0.000000024 2 9 0.000000280 0.000000803 0.000000476 3 9 0.000000000 0.000000736 0.000000091 4 8 0.000000022 0.000000109 -0.000000096 5 7 0.000000397 -0.000000171 0.000000593 6 7 0.000000209 -0.000000166 0.000000406 7 7 0.000000762 -0.000000133 0.000000724 8 7 -0.000000113 -0.000000068 -0.000000271 9 7 -0.000000483 -0.000001664 -0.000000932 10 6 0.000000408 -0.000000436 0.000000490 11 6 0.000000392 -0.000000003 0.000000694 12 6 0.000000303 0.000000154 0.000000325 13 6 0.000000010 0.000000355 0.000000075 14 6 -0.000000049 0.000000345 -0.000000025 15 6 -0.000000239 0.000000645 -0.000000208 16 6 -0.000000127 0.000000184 0.000000033 17 6 -0.000000160 -0.000000124 -0.000000158 18 6 -0.000000129 -0.000000225 -0.000000319 19 6 -0.000000262 -0.000001494 -0.000000656 20 6 -0.000000190 -0.000000582 -0.000000434 21 6 -0.000000202 -0.000000801 -0.000000342 22 6 -0.000000325 -0.000001067 -0.000000517 23 6 -0.000000318 -0.000001162 -0.000000665 24 6 -0.000000328 -0.000000907 -0.000000657 25 6 -0.000000321 -0.000000598 -0.000000550 26 6 0.000000078 0.000000526 0.000000207 27 6 -0.000000000 0.000000532 0.000000153 28 6 0.000000025 0.000000775 0.000000195 29 6 0.000000172 0.000000998 0.000000362 30 6 0.000000188 0.000001025 0.000000506 31 6 0.000000166 0.000000787 0.000000386 32 1 0.000000463 -0.000000613 0.000000525 33 1 0.000000484 0.000000336 0.000000692 34 1 -0.000000091 -0.000000123 0.000000005 35 1 0.000000037 0.000000603 0.000000147 36 1 -0.000000149 -0.000000232 -0.000000206 37 1 -0.000000129 -0.000000784 -0.000000293 38 1 -0.000000240 -0.000001274 -0.000000522 39 1 -0.000000393 -0.000000964 -0.000000741 40 1 -0.000000288 -0.000000459 -0.000000491 41 1 -0.000000058 0.000000343 -0.000000009 42 1 0.000000158 0.000001186 0.000000421 43 1 0.000000286 0.000001213 0.000000584 44 1 0.000000334 0.000000306 0.000000546 45 1 0.000000265 -0.000000064 0.000000270 46 1 -0.000000321 0.000000457 -0.000000359 47 1 -0.000000316 0.000000693 -0.000000317 48 1 -0.000000223 0.000000803 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001664 RMS 0.000000509 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 0.000000044 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 20 21 90 DE= 2.91D-11 DEPred=-1.68D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00310 0.00327 0.00408 0.00753 Eigenvalues --- 0.00949 0.00956 0.01074 0.01406 0.01645 Eigenvalues --- 0.01806 0.01920 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02258 0.02264 0.02275 0.02295 0.02405 Eigenvalues --- 0.02454 0.02500 0.03188 0.04574 0.04740 Eigenvalues --- 0.04879 0.05038 0.05472 0.05545 0.05595 Eigenvalues --- 0.05757 0.05946 0.06583 0.06730 0.07243 Eigenvalues --- 0.07416 0.08531 0.08595 0.09799 0.12738 Eigenvalues --- 0.15045 0.15497 0.15737 0.15899 0.15951 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16026 0.16051 0.16159 0.16938 0.18319 Eigenvalues --- 0.18981 0.19430 0.20715 0.21910 0.22130 Eigenvalues --- 0.22223 0.22924 0.23123 0.23489 0.23885 Eigenvalues --- 0.24350 0.24590 0.24848 0.24920 0.25037 Eigenvalues --- 0.25159 0.25325 0.25755 0.26280 0.26833 Eigenvalues --- 0.27582 0.28849 0.29543 0.29873 0.30742 Eigenvalues --- 0.32439 0.33367 0.34457 0.34507 0.34539 Eigenvalues --- 0.34679 0.34691 0.34816 0.35214 0.35352 Eigenvalues --- 0.35419 0.35449 0.35483 0.35496 0.35529 Eigenvalues --- 0.35666 0.35971 0.35986 0.36478 0.36855 Eigenvalues --- 0.39873 0.40712 0.41032 0.41971 0.42446 Eigenvalues --- 0.42968 0.44291 0.45504 0.45838 0.46746 Eigenvalues --- 0.46820 0.46981 0.47481 0.47702 0.47963 Eigenvalues --- 0.48112 0.48535 0.49154 0.51019 0.51955 Eigenvalues --- 0.52507 0.53963 0.54385 0.56637 0.59597 Eigenvalues --- 0.62686 0.68181 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.10293272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91144330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.874417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092207 6 7 0 2.117568 10.929024 5.949319 7 7 0 2.699240 12.613261 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042220 11.800591 5.588999 11 6 0 1.476798 12.202158 4.271311 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114992 6.362612 10.059539 22 6 0 0.815609 5.789128 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268892 5.361921 9.013073 25 6 0 1.328601 5.934752 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787961 10.870528 0.796543 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996884 11.854826 6.095013 33 1 0 0.828089 12.596883 3.501699 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028792 6.769999 10.479511 38 1 0 0.624079 5.737016 11.975680 39 1 0 3.197525 4.971245 8.610947 40 1 0 1.519691 5.988984 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453406 10.828076 -0.975820 43 1 0 -1.575999 11.482667 0.371977 44 1 0 -0.940587 11.085167 4.835914 45 1 0 -0.253855 10.109017 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513199 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841713 0.000000 6 N 5.924567 5.184269 6.195326 3.083105 1.348469 7 N 7.625229 5.329503 5.637040 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009734 10.158725 10 C 7.206044 5.845279 6.167921 4.057589 2.080651 11 C 6.591858 4.021898 5.238920 3.800804 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568651 12.244534 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749108 6.043874 21 C 4.695788 8.720699 10.828842 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959518 7.950922 23 C 6.759702 10.211076 11.205363 6.762100 7.992365 24 C 6.292599 9.302074 9.900022 5.603859 7.127834 25 C 4.977784 7.982726 8.962359 4.465689 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920451 6.814229 4.782424 3.122707 33 H 6.776764 3.415756 5.039115 4.288977 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241672 10.601075 6.039942 6.840442 37 H 4.419718 8.732419 11.359620 6.576985 7.296842 38 H 6.766780 10.808883 12.674555 7.981894 8.802118 39 H 7.118227 9.741424 9.737778 5.790564 7.452456 40 H 4.921527 7.361521 7.951025 3.613987 5.602404 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938630 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255052 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941732 0.000000 11 C 2.201628 1.321097 5.659479 11.329782 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295084 4.407247 2.966601 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020386 8.031611 2.305366 7.756217 7.336373 18 C 5.232956 7.358978 1.377499 6.858758 6.538018 19 C 8.236734 10.379940 6.482613 1.162374 9.093419 20 C 5.620828 7.858182 2.461103 5.390008 6.842561 21 C 6.536845 8.789909 3.730631 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182154 9.390757 5.085882 2.591264 8.158186 24 C 6.356266 8.521672 4.248214 3.509325 7.333402 25 C 5.523104 7.716480 2.867576 4.831462 6.634415 26 C 4.024349 4.365370 4.423074 11.339432 4.652808 27 C 4.398196 4.471400 5.180075 11.507105 4.775509 28 C 5.483745 5.048001 6.529367 12.820883 5.623654 29 C 6.175337 5.506991 7.203678 13.910733 6.298129 30 C 5.915794 5.416899 6.684520 13.782178 6.205073 31 C 4.909004 4.866027 5.359354 12.562637 5.432109 32 H 2.100039 2.150098 6.347617 9.643244 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889740 8.921495 3.349247 7.712525 8.190128 37 H 6.907946 9.116560 4.071851 5.633648 8.111542 38 H 8.093484 10.325591 5.833749 3.490123 9.132581 39 H 6.614053 8.664802 4.888199 3.492589 7.469689 40 H 5.108737 7.194904 2.520193 5.646024 6.196284 41 H 4.188011 4.537489 4.923207 10.699308 4.577866 42 H 7.123003 6.232875 8.277093 14.912507 7.123524 43 H 6.712355 6.088913 7.445594 14.694865 6.974693 44 H 3.258277 3.957386 4.081758 10.967688 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632351 6.953056 2.986135 9.629654 6.658038 47 H 6.632450 7.913462 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368305 8.960329 8.921263 8.914421 9.256571 20 C 7.381180 5.359481 5.277399 4.930074 5.474198 21 C 8.374823 6.405206 6.524103 6.142547 6.763524 22 C 9.253534 7.483979 7.589957 7.340135 7.878862 23 C 9.250478 7.671631 7.622060 7.537870 7.927691 24 C 8.360655 6.825198 6.589764 6.593712 6.867655 25 C 7.383509 5.626581 5.334345 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625635 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621373 6.561142 6.817618 6.309320 7.040841 38 H 10.093685 8.347094 8.552891 8.271611 8.857398 39 H 8.606941 7.280577 6.930185 7.069572 7.210349 40 H 6.829378 5.136004 4.615302 4.607074 4.786769 41 H 4.007825 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073350 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168027 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935448 7.048811 8.888699 7.142666 33 H 5.722140 7.618960 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378941 5.135202 5.003147 9.874849 6.123348 45 H 2.552588 3.919492 3.531085 8.120787 4.475391 46 H 2.763941 4.792921 4.183512 8.565965 5.078976 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915829 6.705350 27 C 8.696283 9.603538 9.356625 8.133940 7.049403 28 C 10.079067 10.986589 10.715478 9.471069 8.410977 29 C 10.840786 11.847958 11.703192 10.513519 9.372102 30 C 10.323628 11.430715 11.448783 10.353766 9.123390 31 C 8.969960 10.100847 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095471 7.325220 6.817630 33 H 9.097296 10.060775 10.115151 9.208465 8.151344 34 H 5.105030 5.998752 5.843248 4.725095 3.531857 35 H 6.800762 8.070042 8.397788 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387659 6.404433 42 H 11.918162 12.914327 12.740725 11.530517 10.411037 43 H 11.054337 12.213629 12.314748 11.265667 10.002671 44 H 7.090162 8.247368 8.557005 7.778493 6.542490 45 H 5.419010 6.518345 6.813476 6.092262 4.902039 46 H 6.434164 7.420869 7.299970 6.144544 4.914868 47 H 6.773742 7.929624 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608484 6.429644 7.194217 7.206758 33 H 3.141584 3.656975 4.065559 4.061785 3.593019 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336222 9.142086 10.511771 11.159772 10.518184 38 H 10.051642 10.628420 12.013637 12.845585 12.382241 39 H 8.137887 8.171032 9.453976 10.588986 10.571212 40 H 5.884058 6.111592 7.450802 8.461085 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957633 5.403754 48 H 2.662978 3.187352 3.924477 4.233582 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739696 8.543085 5.218980 5.204583 37 H 9.141251 8.386698 9.278493 5.635012 6.814618 38 H 11.036387 9.131575 10.904482 7.023349 8.939197 39 H 9.432227 7.372420 9.479925 5.012381 8.078922 40 H 7.115634 6.447211 7.558643 2.743512 5.623991 41 H 3.368800 5.267290 4.217314 3.169806 4.519809 42 H 3.389592 7.975407 4.828793 6.929638 6.059533 43 H 2.135646 7.996791 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063951 7.871555 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322779 5.421497 42 H 11.087156 12.242937 13.917233 11.564547 9.479894 43 H 9.721111 11.165613 13.133878 11.535413 9.225503 44 H 6.026063 7.104832 9.056885 8.291856 6.097295 45 H 4.824829 5.524799 7.339138 6.661949 4.586979 46 H 5.804355 6.869481 8.445809 6.372183 4.036748 47 H 5.371364 6.958471 8.858180 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830157108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 728 42. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000132 0.000000204 -0.000000016 2 9 0.000000248 0.000000809 0.000000460 3 9 -0.000000015 0.000000755 0.000000095 4 8 -0.000000033 0.000000088 -0.000000192 5 7 0.000000328 0.000000094 0.000000364 6 7 0.000000441 -0.000000370 0.000000525 7 7 0.000000333 -0.000000114 0.000000578 8 7 -0.000000251 -0.000000034 -0.000000199 9 7 -0.000000447 -0.000001660 -0.000000906 10 6 0.000000448 -0.000000547 0.000000587 11 6 0.000000482 0.000000083 0.000000723 12 6 0.000000354 0.000000021 0.000000328 13 6 0.000000137 0.000000409 0.000000169 14 6 -0.000000042 0.000000375 0.000000014 15 6 -0.000000248 0.000000589 -0.000000199 16 6 0.000000013 0.000000174 -0.000000111 17 6 -0.000000049 -0.000000066 -0.000000257 18 6 -0.000000127 -0.000000386 -0.000000086 19 6 -0.000000368 -0.000001492 -0.000000754 20 6 -0.000000227 -0.000000541 -0.000000374 21 6 -0.000000178 -0.000000783 -0.000000506 22 6 -0.000000133 -0.000001103 -0.000000566 23 6 -0.000000404 -0.000001099 -0.000000618 24 6 -0.000000431 -0.000000904 -0.000000668 25 6 -0.000000262 -0.000000680 -0.000000448 26 6 0.000000138 0.000000529 0.000000207 27 6 0.000000054 0.000000514 0.000000108 28 6 0.000000007 0.000000755 0.000000240 29 6 0.000000172 0.000001021 0.000000343 30 6 0.000000213 0.000001016 0.000000471 31 6 0.000000114 0.000000844 0.000000359 32 1 0.000000500 -0.000000605 0.000000541 33 1 0.000000551 0.000000289 0.000000802 34 1 -0.000000111 -0.000000092 0.000000018 35 1 0.000000031 0.000000615 0.000000146 36 1 -0.000000083 -0.000000254 -0.000000164 37 1 -0.000000127 -0.000000722 -0.000000290 38 1 -0.000000216 -0.000001250 -0.000000523 39 1 -0.000000415 -0.000000990 -0.000000709 40 1 -0.000000323 -0.000000478 -0.000000510 41 1 -0.000000064 0.000000359 -0.000000006 42 1 0.000000166 0.000001178 0.000000435 43 1 0.000000275 0.000001211 0.000000603 44 1 0.000000341 0.000000287 0.000000470 45 1 0.000000206 -0.000000002 0.000000361 46 1 -0.000000319 0.000000467 -0.000000363 47 1 -0.000000329 0.000000682 -0.000000321 48 1 -0.000000220 0.000000806 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001660 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000038 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -1.27D-11 DEPred=-1.87D-11 R= 6.79D-01 Trust test= 6.79D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00295 0.00326 0.00405 0.00761 Eigenvalues --- 0.00948 0.00961 0.01077 0.01405 0.01645 Eigenvalues --- 0.01806 0.01920 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02264 0.02275 0.02295 0.02409 Eigenvalues --- 0.02453 0.02500 0.03194 0.04574 0.04745 Eigenvalues --- 0.04909 0.05036 0.05472 0.05544 0.05598 Eigenvalues --- 0.05740 0.05958 0.06604 0.06733 0.07242 Eigenvalues --- 0.07421 0.08535 0.08602 0.09806 0.12733 Eigenvalues --- 0.15010 0.15498 0.15778 0.15898 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16051 0.16159 0.16933 0.18353 Eigenvalues --- 0.18994 0.19433 0.20718 0.21924 0.22199 Eigenvalues --- 0.22231 0.22934 0.23126 0.23494 0.23882 Eigenvalues --- 0.24347 0.24586 0.24847 0.24923 0.25039 Eigenvalues --- 0.25158 0.25325 0.25755 0.26311 0.26808 Eigenvalues --- 0.27569 0.28850 0.29543 0.29859 0.30734 Eigenvalues --- 0.32431 0.33362 0.34458 0.34507 0.34540 Eigenvalues --- 0.34683 0.34697 0.34816 0.35215 0.35353 Eigenvalues --- 0.35419 0.35447 0.35484 0.35496 0.35530 Eigenvalues --- 0.35666 0.35968 0.35982 0.36480 0.36873 Eigenvalues --- 0.39871 0.40725 0.41061 0.41975 0.42447 Eigenvalues --- 0.42968 0.44311 0.45505 0.45909 0.46738 Eigenvalues --- 0.46814 0.46979 0.47481 0.47692 0.48024 Eigenvalues --- 0.48116 0.48530 0.49159 0.51068 0.51946 Eigenvalues --- 0.52517 0.53968 0.54394 0.56625 0.59604 Eigenvalues --- 0.62663 0.68215 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.24740276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93955664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -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 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.803213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382602 9.366917 -0.039967 4 8 0 1.081473 8.427446 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117575 10.929020 5.949304 7 7 0 2.699218 12.613282 4.557544 8 7 0 -0.488849 7.381084 6.490148 9 7 0 3.764178 4.213629 11.972958 10 6 0 3.042216 11.800599 5.588986 11 6 0 1.476776 12.202174 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193676 4.182002 14 6 0 -1.352209 8.341257 4.377538 15 6 0 -1.363534 7.116940 3.455191 16 6 0 -1.474793 7.893210 5.807157 17 6 0 -2.183718 7.277526 8.049445 18 6 0 -0.864189 7.032600 7.768890 19 6 0 2.979993 4.694074 11.262084 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114978 6.362644 10.059543 22 6 0 0.815622 5.789159 10.909371 23 6 0 2.015261 5.284080 10.388635 24 6 0 2.268875 5.361885 9.013070 25 6 0 1.328586 5.934717 8.171804 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292709 1.975278 28 6 0 1.296069 9.724355 0.662987 29 6 0 0.330579 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996886 11.854833 6.094989 33 1 0 0.828054 12.596905 3.501725 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974565 4.140772 36 1 0 -2.733750 7.069974 8.956133 37 1 0 -1.028765 6.770058 10.479516 38 1 0 0.624103 5.737072 11.975688 39 1 0 3.197495 4.971183 8.610941 40 1 0 1.519664 5.988925 7.105918 41 1 0 1.957306 8.680204 2.419939 42 1 0 0.453413 10.828087 -0.975815 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940591 11.085156 4.835919 45 1 0 -0.253851 10.109008 6.146636 46 1 0 -0.481160 6.499087 3.637252 47 1 0 -2.256671 6.513192 3.635042 48 1 0 -1.363548 7.424949 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439565 3.884175 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195303 3.083100 1.348469 7 N 7.625224 5.329492 5.637041 4.488337 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371713 9 N 9.343261 12.684794 13.144409 9.009735 10.158730 10 C 7.206046 5.845270 6.167901 4.057592 2.080651 11 C 6.591848 4.021889 5.238933 3.800821 1.344810 12 C 4.083767 3.010825 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712793 3.807187 5.595718 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976121 5.916613 18 C 2.540814 6.345489 8.773194 4.072117 5.333788 19 C 8.183771 11.568649 12.244537 7.975556 9.159453 20 C 3.979953 7.629227 9.471605 4.749108 6.043874 21 C 4.695788 8.720685 10.828835 6.073229 7.042189 22 C 6.069738 9.945698 11.625136 6.959509 7.950904 23 C 6.759701 10.211073 11.205367 6.762100 7.992368 24 C 6.292597 9.302081 9.900035 5.603870 7.127860 25 C 4.977782 7.982734 8.962373 4.465703 6.104539 26 C 5.259926 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833788 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708990 31 C 5.599934 1.353007 4.065834 3.683851 3.679083 32 H 7.991429 6.920442 6.814200 4.782425 3.122707 33 H 6.776747 3.415746 5.039149 4.288999 2.135163 34 H 4.102361 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241668 10.601077 6.039941 6.840437 37 H 4.419719 8.732396 11.359605 6.576967 7.296800 38 H 6.766781 10.808866 12.674544 7.981881 8.802088 39 H 7.118225 9.741439 9.737800 5.790584 7.452499 40 H 4.921524 7.361538 7.951048 3.614016 5.602455 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115124 43 H 7.361159 2.554501 4.507395 5.764526 5.439581 44 H 4.149043 2.310303 6.145748 3.358953 2.072496 45 H 3.492319 3.839083 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472433 2.619523 5.173624 47 H 3.462981 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424533 0.000000 9 N 9.170178 11.255073 7.627726 0.000000 10 C 1.320773 1.357194 5.728231 9.941752 0.000000 11 C 2.201628 1.321097 5.659485 11.329794 2.085211 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045154 5.722379 15 C 5.733295 6.923215 3.169512 10.357364 6.774982 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031608 2.305366 7.756215 7.336378 18 C 5.232963 7.358983 1.377499 6.858757 6.538027 19 C 8.236743 10.379959 6.482612 1.162374 9.093438 20 C 5.620835 7.858191 2.461103 5.390008 6.842572 21 C 6.536830 8.789890 3.730627 4.829831 7.715252 22 C 7.260545 9.511167 4.874977 3.508204 8.330764 23 C 7.182163 9.390773 5.085882 2.591265 8.158204 24 C 6.356299 8.521717 4.248216 3.509324 7.333447 25 C 5.523139 7.716523 2.867579 4.831462 6.634459 26 C 4.024336 4.365369 4.423074 11.339432 4.652797 27 C 4.398177 4.471403 5.180076 11.507107 4.775495 28 C 5.483725 5.047999 6.529369 12.820885 5.623636 29 C 6.175319 5.506983 7.203679 13.910734 6.298110 30 C 5.915780 5.416887 6.684520 13.782178 6.205056 31 C 4.908993 4.866019 5.359353 12.562636 5.432097 32 H 2.100039 2.150098 6.347630 9.643270 1.081838 33 H 3.230380 2.148552 6.153836 12.274442 3.145358 34 H 3.243617 5.022897 1.912374 8.158649 4.380870 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889747 8.921490 3.349247 7.712522 8.190133 37 H 6.907911 9.116516 4.071845 5.633649 8.111505 38 H 8.093459 10.325561 5.833745 3.490123 9.132556 39 H 6.614103 8.664871 4.888202 3.492588 7.469756 40 H 5.108796 7.194975 2.520199 5.646024 6.196354 41 H 4.187992 4.537498 4.923209 10.699310 4.577854 42 H 7.122984 6.232866 8.277094 14.912509 7.123502 43 H 6.712342 6.088898 7.445593 14.694865 6.974676 44 H 3.258280 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953065 2.986134 9.629653 6.658038 47 H 6.632449 7.913466 3.468438 10.538475 7.736457 48 H 6.078358 6.931868 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669653 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368316 8.960325 8.921262 8.914421 9.256570 20 C 7.381182 5.359474 5.277397 4.930074 5.474199 21 C 8.374800 6.405182 6.524090 6.142543 6.763528 22 C 9.253516 7.483958 7.589946 7.340132 7.878865 23 C 9.250486 7.671627 7.622059 7.537870 7.927691 24 C 8.360690 6.825210 6.589773 6.593714 6.867651 25 C 7.383544 5.626596 5.334356 5.232069 5.558021 26 C 3.298781 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581288 4.861187 5.902139 34 H 4.384361 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621327 6.561103 6.817596 6.309312 7.040848 38 H 10.093653 8.347065 8.552875 8.271606 8.857404 39 H 8.606997 7.280601 6.930202 7.069577 7.210341 40 H 6.829439 5.136037 4.615326 4.607080 4.786758 41 H 4.007842 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172760 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284734 6.757687 27 C 4.868815 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541017 30 C 5.868765 8.213548 7.959215 12.722953 9.089299 31 C 4.527305 6.851782 6.606902 11.482586 7.761150 32 H 6.761403 7.935459 7.048824 8.888724 7.142683 33 H 5.722138 7.618946 7.213452 11.283119 8.076522 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728279 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591613 2.151519 41 H 4.885888 7.127898 6.267911 9.752879 6.897269 42 H 7.638074 10.050685 9.623495 13.920341 10.611524 43 H 6.514261 8.774737 8.661643 13.617504 9.866466 44 H 3.378933 5.135188 5.003136 9.874842 6.123338 45 H 2.552588 3.919485 3.531078 8.120780 4.475383 46 H 2.763942 4.792924 4.183513 8.565963 5.078977 47 H 2.689585 4.480679 4.392892 9.428872 5.578474 48 H 3.434301 5.703897 5.399617 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072269 9.025011 7.915839 6.705361 27 C 8.696273 9.603530 9.356627 8.133952 7.049415 28 C 10.079058 10.986582 10.715480 9.471081 8.410989 29 C 10.840776 11.847949 11.703193 10.513530 9.372113 30 C 10.323616 11.430705 11.448783 10.353775 9.123400 31 C 8.969948 10.100836 10.180203 9.137475 7.875347 32 H 7.923967 8.372044 8.095495 7.325271 6.817680 33 H 9.097269 10.060755 10.115158 9.208497 8.151375 34 H 5.105021 5.998744 5.843248 4.725105 3.531869 35 H 6.800757 8.070039 8.397787 7.540985 6.166331 36 H 2.928446 4.248960 5.272057 5.286498 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247969 9.040577 8.662398 7.387672 6.404447 42 H 11.918153 12.914319 12.740726 11.530528 10.411048 43 H 11.054324 12.213618 12.314747 11.265675 10.002679 44 H 7.090134 8.247344 8.556997 7.778502 6.542500 45 H 5.418983 6.518321 6.813469 6.092271 4.902052 46 H 6.434169 7.420873 7.299969 6.144538 4.914861 47 H 6.773753 7.929633 8.085243 7.122448 5.811274 48 H 7.826409 8.928560 8.928056 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608464 6.429618 7.194192 7.206737 33 H 3.141602 3.657005 4.065589 4.061806 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336202 9.142068 10.511753 11.159753 10.518163 38 H 10.051628 10.628407 12.013624 12.845571 12.382225 39 H 8.137905 8.171053 9.453996 10.589006 10.571230 40 H 5.884080 6.111616 7.450825 8.461106 8.304418 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636190 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012219 4.960234 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849491 8.739707 8.543067 5.218979 5.204583 37 H 9.141229 8.386667 9.278443 5.634996 6.814609 38 H 11.036371 9.131554 10.904447 7.023337 8.939191 39 H 9.432244 7.372495 9.479979 5.012398 8.078927 40 H 7.115654 6.447286 7.558700 2.743540 5.623998 41 H 3.368800 5.267271 4.217347 3.169807 4.519809 42 H 3.389592 7.975379 4.828813 6.929638 6.059532 43 H 2.135645 7.996771 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682083 3.640362 2.559998 45 H 4.103362 4.595578 3.788893 2.553410 3.023854 46 H 4.246714 7.401175 6.238253 2.643505 3.062083 47 H 4.425518 8.584372 6.822380 3.876356 2.513193 48 H 3.063953 7.871547 5.722869 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804661 10.087209 7.322801 5.421524 42 H 11.087155 12.242918 13.917219 11.564567 9.479915 43 H 9.721108 11.165591 13.133862 11.535430 9.225522 44 H 6.026049 7.104789 9.056852 8.291877 6.097321 45 H 4.824821 5.524756 7.339106 6.661970 4.587011 46 H 5.804358 6.869489 8.445815 6.372173 4.036733 47 H 5.371371 6.958488 8.858194 7.542235 5.155827 48 H 6.700590 8.106204 9.917877 8.081837 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829233905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000022 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000016 0.000000198 0.000000025 2 9 0.000000249 0.000000817 0.000000491 3 9 -0.000000014 0.000000740 0.000000108 4 8 -0.000000002 0.000000078 -0.000000034 5 7 0.000000286 -0.000000180 0.000000559 6 7 0.000000302 -0.000000242 0.000000399 7 7 0.000000720 -0.000000201 0.000000807 8 7 -0.000000073 -0.000000082 -0.000000267 9 7 -0.000000458 -0.000001676 -0.000000906 10 6 0.000000446 -0.000000317 0.000000451 11 6 0.000000493 0.000000060 0.000000666 12 6 0.000000254 0.000000149 0.000000351 13 6 0.000000020 0.000000295 0.000000112 14 6 -0.000000051 0.000000409 -0.000000008 15 6 -0.000000243 0.000000630 -0.000000216 16 6 -0.000000117 0.000000191 -0.000000041 17 6 -0.000000179 -0.000000139 -0.000000151 18 6 -0.000000185 -0.000000221 -0.000000271 19 6 -0.000000333 -0.000001459 -0.000000729 20 6 -0.000000189 -0.000000590 -0.000000390 21 6 -0.000000207 -0.000000799 -0.000000357 22 6 -0.000000311 -0.000001073 -0.000000506 23 6 -0.000000299 -0.000001171 -0.000000641 24 6 -0.000000310 -0.000000924 -0.000000645 25 6 -0.000000315 -0.000000605 -0.000000547 26 6 0.000000073 0.000000542 0.000000216 27 6 0.000000016 0.000000535 0.000000126 28 6 0.000000033 0.000000781 0.000000181 29 6 0.000000154 0.000000994 0.000000384 30 6 0.000000216 0.000001019 0.000000469 31 6 0.000000191 0.000000785 0.000000380 32 1 0.000000431 -0.000000627 0.000000515 33 1 0.000000469 0.000000323 0.000000691 34 1 -0.000000076 -0.000000071 -0.000000091 35 1 0.000000034 0.000000599 0.000000145 36 1 -0.000000123 -0.000000224 -0.000000223 37 1 -0.000000114 -0.000000772 -0.000000296 38 1 -0.000000232 -0.000001265 -0.000000522 39 1 -0.000000398 -0.000000972 -0.000000738 40 1 -0.000000295 -0.000000462 -0.000000499 41 1 -0.000000048 0.000000338 -0.000000005 42 1 0.000000159 0.000001184 0.000000428 43 1 0.000000285 0.000001211 0.000000593 44 1 0.000000333 0.000000304 0.000000526 45 1 0.000000248 -0.000000064 0.000000294 46 1 -0.000000318 0.000000450 -0.000000356 47 1 -0.000000315 0.000000699 -0.000000312 48 1 -0.000000224 0.000000802 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001676 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000030 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 2.36D-11 DEPred=-8.80D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00307 0.00326 0.00407 0.00753 Eigenvalues --- 0.00949 0.00956 0.01079 0.01405 0.01646 Eigenvalues --- 0.01806 0.01920 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02258 0.02264 0.02276 0.02295 0.02405 Eigenvalues --- 0.02453 0.02500 0.03190 0.04574 0.04743 Eigenvalues --- 0.04880 0.05039 0.05472 0.05545 0.05596 Eigenvalues --- 0.05757 0.05946 0.06589 0.06731 0.07248 Eigenvalues --- 0.07418 0.08532 0.08601 0.09802 0.12740 Eigenvalues --- 0.15039 0.15497 0.15751 0.15899 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16051 0.16160 0.16940 0.18316 Eigenvalues --- 0.18987 0.19438 0.20731 0.21909 0.22144 Eigenvalues --- 0.22218 0.22926 0.23123 0.23491 0.23884 Eigenvalues --- 0.24351 0.24593 0.24848 0.24921 0.25038 Eigenvalues --- 0.25160 0.25328 0.25755 0.26291 0.26828 Eigenvalues --- 0.27583 0.28858 0.29545 0.29876 0.30741 Eigenvalues --- 0.32445 0.33366 0.34457 0.34507 0.34538 Eigenvalues --- 0.34674 0.34692 0.34816 0.35220 0.35352 Eigenvalues --- 0.35419 0.35447 0.35484 0.35496 0.35531 Eigenvalues --- 0.35666 0.35972 0.35989 0.36480 0.36857 Eigenvalues --- 0.39863 0.40728 0.41058 0.41982 0.42447 Eigenvalues --- 0.42968 0.44304 0.45504 0.45843 0.46737 Eigenvalues --- 0.46808 0.46979 0.47479 0.47700 0.47982 Eigenvalues --- 0.48113 0.48543 0.49147 0.51037 0.51947 Eigenvalues --- 0.52501 0.53966 0.54384 0.56634 0.59601 Eigenvalues --- 0.62703 0.68191 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.69609770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92219727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.638122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693354 2 9 0 -1.999297 10.813151 2.800567 3 9 0 2.382594 9.366905 -0.039971 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949318 7 7 0 2.699239 12.613262 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042221 11.800591 5.588998 11 6 0 1.476797 12.202159 4.271312 12 6 0 -0.110677 10.433587 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377540 15 6 0 -1.363541 7.116945 3.455194 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183719 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114991 6.362614 10.059539 22 6 0 0.815610 5.789130 10.909367 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268891 5.361919 9.013073 25 6 0 1.328600 5.934750 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296063 9.724348 0.662984 29 6 0 0.330573 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996885 11.854825 6.095010 33 1 0 0.828086 12.596884 3.501702 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211720 8.974572 4.140776 36 1 0 -2.733752 7.069972 8.956134 37 1 0 -1.028791 6.770002 10.479511 38 1 0 0.624080 5.737019 11.975680 39 1 0 3.197523 4.971242 8.610946 40 1 0 1.519689 5.988981 7.105925 41 1 0 1.957300 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253854 10.109016 6.146634 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256678 6.513199 3.635048 48 1 0 -1.363557 7.424954 2.406751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195323 3.083104 1.348469 7 N 7.625229 5.329502 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144405 9.009734 10.158724 10 C 7.206045 5.845278 6.167918 4.057589 2.080651 11 C 6.591857 4.021897 5.238921 3.800806 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244534 7.975555 9.159448 20 C 3.979954 7.629229 9.471603 4.749108 6.043873 21 C 4.695788 8.720698 10.828841 6.073238 7.042210 22 C 6.069737 9.945709 11.625141 6.959517 7.950920 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302074 9.900022 5.603859 7.127834 25 C 4.977784 7.982727 8.962360 4.465690 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991423 6.920450 6.814226 4.782424 3.122707 33 H 6.776763 3.415756 5.039118 4.288979 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840442 37 H 4.419718 8.732418 11.359620 6.576984 7.296839 38 H 6.766780 10.808882 12.674554 7.981893 8.802117 39 H 7.118226 9.741424 9.737779 5.790565 7.452457 40 H 4.921526 7.361521 7.951026 3.613988 5.602406 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255053 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941732 0.000000 11 C 2.201628 1.321097 5.659480 11.329782 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236733 10.379940 6.482613 1.162374 9.093419 20 C 5.620828 7.858183 2.461103 5.390008 6.842561 21 C 6.536845 8.789908 3.730630 4.829831 7.715265 22 C 7.260556 9.511179 4.874979 3.508204 8.330773 23 C 7.182154 9.390757 5.085882 2.591264 8.158187 24 C 6.356267 8.521674 4.248214 3.509325 7.333404 25 C 5.523105 7.716482 2.867576 4.831462 6.634417 26 C 4.024348 4.365369 4.423073 11.339431 4.652806 27 C 4.398194 4.471399 5.180075 11.507105 4.775507 28 C 5.483744 5.048000 6.529367 12.820882 5.623652 29 C 6.175336 5.506989 7.203678 13.910732 6.298127 30 C 5.915793 5.416897 6.684520 13.782178 6.205072 31 C 4.909003 4.866026 5.359353 12.562636 5.432108 32 H 2.100039 2.150098 6.347618 9.643245 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243618 5.022884 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139024 36 H 6.889741 8.921495 3.349247 7.712525 8.190129 37 H 6.907944 9.116558 4.071850 5.633648 8.111540 38 H 8.093483 10.325589 5.833748 3.490123 9.132580 39 H 6.614055 8.664805 4.888199 3.492589 7.469692 40 H 5.108739 7.194908 2.520194 5.646024 6.196287 41 H 4.188009 4.537489 4.923207 10.699307 4.577864 42 H 7.123002 6.232874 8.277093 14.912506 7.123521 43 H 6.712354 6.088911 7.445593 14.694865 6.974691 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516942 4.185358 2.759494 9.211198 3.746531 46 H 5.632350 6.953056 2.986135 9.629655 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176264 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379553 4.264952 3.667700 4.343323 19 C 10.368305 8.960328 8.921263 8.914421 9.256571 20 C 7.381180 5.359480 5.277399 4.930074 5.474198 21 C 8.374822 6.405204 6.524102 6.142547 6.763525 22 C 9.253532 7.483977 7.589956 7.340135 7.878862 23 C 9.250478 7.671631 7.622059 7.537870 7.927691 24 C 8.360656 6.825198 6.589764 6.593712 6.867655 25 C 7.383511 5.626582 5.334345 5.232067 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995184 27 C 3.717939 3.581828 2.532475 3.619808 3.661769 28 C 4.380896 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420306 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581278 4.861183 5.902129 34 H 4.384348 2.658529 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621370 6.561140 6.817617 6.309319 7.040842 38 H 10.093683 8.347092 8.552890 8.271611 8.857399 39 H 8.606943 7.280577 6.930186 7.069572 7.210348 40 H 6.829381 5.136005 4.615303 4.607074 4.786769 41 H 4.007826 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004202 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935450 7.048813 8.888700 7.142667 33 H 5.722140 7.618959 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378940 5.135202 5.003146 9.874848 6.123347 45 H 2.552588 3.919492 3.531084 8.120786 4.475390 46 H 2.763942 4.792921 4.183513 8.565965 5.078977 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072277 9.025011 7.915829 6.705350 27 C 8.696282 9.603537 9.356625 8.133941 7.049403 28 C 10.079067 10.986589 10.715478 9.471070 8.410977 29 C 10.840785 11.847957 11.703192 10.513519 9.372103 30 C 10.323627 11.430714 11.448783 10.353766 9.123390 31 C 8.969959 10.100846 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095472 7.325222 6.817633 33 H 9.097294 10.060774 10.115151 9.208466 8.151346 34 H 5.105029 5.998752 5.843248 4.725095 3.531857 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387659 6.404433 42 H 11.918162 12.914326 12.740725 11.530517 10.411037 43 H 11.054336 12.213628 12.314748 11.265667 10.002671 44 H 7.090160 8.247366 8.557004 7.778493 6.542490 45 H 5.419008 6.518343 6.813475 6.092261 4.902039 46 H 6.434164 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929625 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608481 6.429641 7.194214 7.206756 33 H 3.141585 3.656977 4.065561 4.061787 3.593020 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336221 9.142085 10.511770 11.159771 10.518183 38 H 10.051642 10.628419 12.013636 12.845584 12.382240 39 H 8.137887 8.171033 9.453976 10.588987 10.571213 40 H 5.884059 6.111593 7.450803 8.461086 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187352 3.924477 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960218 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739698 8.543084 5.218980 5.204583 37 H 9.141250 8.386697 9.278490 5.635011 6.814617 38 H 11.036386 9.131574 10.904480 7.023348 8.939196 39 H 9.432228 7.372423 9.479928 5.012382 8.078922 40 H 7.115634 6.447214 7.558646 2.743513 5.623992 41 H 3.368800 5.267287 4.217316 3.169806 4.519809 42 H 3.389592 7.975404 4.828794 6.929638 6.059533 43 H 2.135646 7.996789 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682092 3.640363 2.560000 45 H 4.103360 4.595574 3.788898 2.553411 3.023850 46 H 4.246711 7.401176 6.238236 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063951 7.871554 5.722856 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804676 10.087220 7.322780 5.421498 42 H 11.087156 12.242936 13.917232 11.564548 9.479895 43 H 9.721111 11.165611 13.133877 11.535414 9.225504 44 H 6.026063 7.104830 9.056882 8.291857 6.097295 45 H 4.824829 5.524796 7.339136 6.661949 4.586981 46 H 5.804355 6.869482 8.445809 6.372183 4.036747 47 H 5.371364 6.958472 8.858181 7.542249 5.155846 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830174999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2040 997. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000106 0.000000213 -0.000000015 2 9 0.000000244 0.000000811 0.000000472 3 9 -0.000000020 0.000000754 0.000000105 4 8 -0.000000028 0.000000083 -0.000000145 5 7 0.000000324 0.000000075 0.000000361 6 7 0.000000434 -0.000000417 0.000000530 7 7 0.000000355 -0.000000174 0.000000660 8 7 -0.000000172 -0.000000075 -0.000000156 9 7 -0.000000471 -0.000001651 -0.000000925 10 6 0.000000475 -0.000000436 0.000000520 11 6 0.000000503 0.000000127 0.000000684 12 6 0.000000296 0.000000057 0.000000340 13 6 0.000000111 0.000000349 0.000000165 14 6 -0.000000034 0.000000397 0.000000003 15 6 -0.000000251 0.000000591 -0.000000208 16 6 -0.000000055 0.000000192 -0.000000117 17 6 -0.000000040 -0.000000093 -0.000000248 18 6 -0.000000141 -0.000000358 -0.000000101 19 6 -0.000000165 -0.000001605 -0.000000572 20 6 -0.000000220 -0.000000550 -0.000000376 21 6 -0.000000197 -0.000000764 -0.000000545 22 6 -0.000000319 -0.000001025 -0.000000495 23 6 -0.000000444 -0.000001077 -0.000000689 24 6 -0.000000384 -0.000000904 -0.000000828 25 6 -0.000000338 -0.000000640 -0.000000467 26 6 0.000000117 0.000000540 0.000000214 27 6 0.000000058 0.000000518 0.000000101 28 6 0.000000020 0.000000763 0.000000221 29 6 0.000000161 0.000001014 0.000000363 30 6 0.000000225 0.000001016 0.000000456 31 6 0.000000129 0.000000833 0.000000364 32 1 0.000000489 -0.000000623 0.000000545 33 1 0.000000536 0.000000285 0.000000800 34 1 -0.000000107 -0.000000074 -0.000000029 35 1 0.000000027 0.000000612 0.000000145 36 1 -0.000000088 -0.000000241 -0.000000184 37 1 -0.000000102 -0.000000727 -0.000000284 38 1 -0.000000197 -0.000001249 -0.000000490 39 1 -0.000000390 -0.000001017 -0.000000709 40 1 -0.000000315 -0.000000494 -0.000000494 41 1 -0.000000060 0.000000353 -0.000000005 42 1 0.000000164 0.000001180 0.000000435 43 1 0.000000277 0.000001210 0.000000604 44 1 0.000000342 0.000000285 0.000000480 45 1 0.000000216 -0.000000022 0.000000356 46 1 -0.000000316 0.000000460 -0.000000359 47 1 -0.000000324 0.000000689 -0.000000317 48 1 -0.000000221 0.000000807 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001651 RMS 0.000000510 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 0.000000045 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= -3.32D-11 DEPred=-7.64D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00292 0.00327 0.00406 0.00765 Eigenvalues --- 0.00948 0.00964 0.01076 0.01405 0.01646 Eigenvalues --- 0.01806 0.01920 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02185 0.02192 Eigenvalues --- 0.02202 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02264 0.02276 0.02295 0.02410 Eigenvalues --- 0.02452 0.02500 0.03196 0.04574 0.04745 Eigenvalues --- 0.04923 0.05039 0.05470 0.05543 0.05598 Eigenvalues --- 0.05740 0.05969 0.06618 0.06733 0.07248 Eigenvalues --- 0.07421 0.08533 0.08601 0.09808 0.12730 Eigenvalues --- 0.14996 0.15495 0.15795 0.15897 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16025 0.16051 0.16158 0.16935 0.18372 Eigenvalues --- 0.18991 0.19432 0.20699 0.21927 0.22199 Eigenvalues --- 0.22250 0.22928 0.23126 0.23498 0.23880 Eigenvalues --- 0.24344 0.24591 0.24846 0.24921 0.25039 Eigenvalues --- 0.25158 0.25329 0.25754 0.26328 0.26800 Eigenvalues --- 0.27563 0.28859 0.29545 0.29853 0.30735 Eigenvalues --- 0.32441 0.33360 0.34458 0.34507 0.34539 Eigenvalues --- 0.34680 0.34700 0.34815 0.35219 0.35352 Eigenvalues --- 0.35419 0.35447 0.35485 0.35495 0.35532 Eigenvalues --- 0.35666 0.35971 0.35984 0.36480 0.36878 Eigenvalues --- 0.39859 0.40745 0.41163 0.42041 0.42445 Eigenvalues --- 0.42963 0.44345 0.45506 0.45808 0.46727 Eigenvalues --- 0.46809 0.46980 0.47474 0.47692 0.48002 Eigenvalues --- 0.48113 0.48536 0.49141 0.51088 0.51941 Eigenvalues --- 0.52533 0.53975 0.54390 0.56627 0.59590 Eigenvalues --- 0.62649 0.68213 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.73345708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93672389D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 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0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 -3.13508 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-0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.612729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975537 6.693351 2 9 0 -1.999296 10.813145 2.800568 3 9 0 2.382606 9.366922 -0.039965 4 8 0 1.081474 8.427444 4.474813 5 7 0 1.112724 11.201110 5.092208 6 7 0 2.117577 10.929018 5.949298 7 7 0 2.699208 12.613291 4.557546 8 7 0 -0.488848 7.381081 6.490147 9 7 0 3.764176 4.213626 11.972959 10 6 0 3.042214 11.800603 5.588981 11 6 0 1.476766 12.202181 4.271327 12 6 0 -0.110677 10.433579 5.114465 13 6 0 -0.055617 9.193674 4.182002 14 6 0 -1.352207 8.341255 4.377536 15 6 0 -1.363531 7.116937 3.455189 16 6 0 -1.474792 7.893208 5.807155 17 6 0 -2.183717 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979991 4.694071 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114971 6.362658 10.059544 22 6 0 0.815628 5.789173 10.909373 23 6 0 2.015260 5.284078 10.388636 24 6 0 2.268867 5.361868 9.013068 25 6 0 1.328579 5.934701 8.171802 26 6 0 0.066468 9.647614 2.732749 27 6 0 1.182928 9.292711 1.975279 28 6 0 1.296072 9.724359 0.662989 29 6 0 0.330581 10.509361 0.053113 30 6 0 -0.787955 10.870532 0.796548 31 6 0 -0.899098 10.438701 2.107759 32 1 0 3.996885 11.854838 6.094981 33 1 0 0.828040 12.596915 3.501734 34 1 0 0.904313 7.985724 5.327958 35 1 0 -2.211717 8.974562 4.140770 36 1 0 -2.733749 7.069975 8.956133 37 1 0 -1.028753 6.770085 10.479518 38 1 0 0.624114 5.737098 11.975692 39 1 0 3.197482 4.971154 8.610938 40 1 0 1.519652 5.988898 7.105915 41 1 0 1.957308 8.680207 2.419940 42 1 0 0.453416 10.828091 -0.975813 43 1 0 -1.575995 11.482670 0.371983 44 1 0 -0.940593 11.085152 4.835921 45 1 0 -0.253850 10.109005 6.146637 46 1 0 -0.481157 6.499085 3.637251 47 1 0 -2.256668 6.513190 3.635039 48 1 0 -1.363544 7.424946 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912912 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439562 3.884172 5.596074 2.841721 0.000000 6 N 5.924573 5.184262 6.195293 3.083097 1.348469 7 N 7.625221 5.329487 5.637043 4.488343 2.190217 8 N 2.553774 5.260561 7.404808 2.760863 4.371715 9 N 9.343261 12.684794 13.144411 9.009736 10.158734 10 C 7.206047 5.845266 6.167895 4.057594 2.080651 11 C 6.591844 4.021885 5.238939 3.800828 1.344810 12 C 4.083764 3.010825 5.824291 2.419702 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712795 3.807188 5.595720 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331297 9.521315 4.976121 5.916611 18 C 2.540814 6.345488 8.773195 4.072118 5.333788 19 C 8.183771 11.568649 12.244540 7.975557 9.159456 20 C 3.979953 7.629226 9.471606 4.749109 6.043875 21 C 4.695789 8.720680 10.828831 6.073225 7.042180 22 C 6.069738 9.945693 11.625133 6.959506 7.950896 23 C 6.759701 10.211073 11.205368 6.762101 7.992371 24 C 6.292597 9.302085 9.900041 5.603876 7.127872 25 C 4.977781 7.982738 8.962379 4.465709 6.104552 26 C 5.259925 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587693 4.076046 1.342557 4.032126 4.672515 29 C 7.833788 3.615124 2.350454 4.944658 5.146138 30 C 6.920194 2.342378 3.607361 4.795110 4.708987 31 C 5.599932 1.353007 4.065834 3.683851 3.679080 32 H 7.991430 6.920438 6.814190 4.782425 3.122707 33 H 6.776741 3.415742 5.039162 4.289008 2.135163 34 H 4.102362 4.776291 5.736519 0.976913 3.230746 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241666 10.601077 6.039941 6.840435 37 H 4.419720 8.732386 11.359598 6.576959 7.296781 38 H 6.766782 10.808859 12.674539 7.981875 8.802075 39 H 7.118224 9.741446 9.737810 5.790593 7.452519 40 H 4.921522 7.361546 7.951059 3.614029 5.602479 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115121 43 H 7.361157 2.554501 4.507395 5.764526 5.439578 44 H 4.149037 2.310303 6.145749 3.358953 2.072496 45 H 3.492317 3.839084 6.765769 2.721348 2.042557 46 H 4.205340 4.649290 5.472435 2.619522 5.173625 47 H 3.462983 4.387733 6.570564 3.938628 5.954221 48 H 4.608692 3.469750 4.877634 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435520 6.424537 0.000000 9 N 9.170184 11.255082 7.627727 0.000000 10 C 1.320773 1.357193 5.728235 9.941761 0.000000 11 C 2.201628 1.321097 5.659488 11.329800 2.085210 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295077 4.407253 2.966600 10.004534 4.286284 14 C 4.605037 5.890388 2.475974 10.045155 5.722380 15 C 5.733294 6.923218 3.169512 10.357364 6.774982 16 C 4.705472 6.423628 1.304161 8.888376 5.976511 17 C 6.020394 8.031607 2.305366 7.756215 7.336379 18 C 5.232965 7.358985 1.377499 6.858757 6.538030 19 C 8.236749 10.379968 6.482613 1.162374 9.093447 20 C 5.620839 7.858195 2.461103 5.390008 6.842577 21 C 6.536822 8.789881 3.730626 4.829831 7.715245 22 C 7.260539 9.511161 4.874976 3.508204 8.330759 23 C 7.182168 9.390781 5.085882 2.591265 8.158211 24 C 6.356314 8.521737 4.248217 3.509325 7.333467 25 C 5.523155 7.716543 2.867581 4.831462 6.634479 26 C 4.024331 4.365369 4.423074 11.339433 4.652794 27 C 4.398170 4.471405 5.180077 11.507109 4.775491 28 C 5.483716 5.048000 6.529369 12.820887 5.623629 29 C 6.175311 5.506980 7.203680 13.910736 6.298103 30 C 5.915774 5.416883 6.684520 13.782179 6.205050 31 C 4.908988 4.866016 5.359353 12.562637 5.432092 32 H 2.100039 2.150098 6.347634 9.643282 1.081838 33 H 3.230380 2.148552 6.153839 12.274448 3.145358 34 H 3.243617 5.022903 1.912375 8.158650 4.380873 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889749 8.921488 3.349247 7.712521 8.190134 37 H 6.907895 9.116496 4.071842 5.633650 8.111488 38 H 8.093447 10.325548 5.833744 3.490123 9.132545 39 H 6.614127 8.664902 4.888204 3.492588 7.469786 40 H 5.108823 7.195007 2.520202 5.646025 6.196386 41 H 4.187984 4.537503 4.923210 10.699313 4.577851 42 H 7.122976 6.232863 8.277094 14.912510 7.123495 43 H 6.712336 6.088892 7.445593 14.694866 6.974669 44 H 3.258281 3.957380 4.081749 10.967681 4.116032 45 H 2.516949 4.185358 2.759491 9.211191 3.746535 46 H 5.632344 6.953070 2.986133 9.629652 6.658039 47 H 6.632448 7.913468 3.468438 10.538475 7.736458 48 H 6.078355 6.931870 4.176263 11.318945 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377468 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881587 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205937 4.782496 4.812229 3.912268 4.669655 18 C 6.666152 4.379545 4.264950 3.667700 4.343324 19 C 10.368321 8.960324 8.921263 8.914421 9.256570 20 C 7.381184 5.359472 5.277397 4.930074 5.474199 21 C 8.374790 6.405172 6.524085 6.142541 6.763530 22 C 9.253509 7.483950 7.589942 7.340131 7.878867 23 C 9.250491 7.671626 7.622059 7.537870 7.927690 24 C 8.360706 6.825217 6.589777 6.593715 6.867649 25 C 7.383560 5.626603 5.334361 5.232071 5.558018 26 C 3.298784 2.514297 1.523581 2.534667 2.995186 27 C 3.717955 3.581827 2.532475 3.619809 3.661773 28 C 4.380909 4.722031 3.806855 4.766993 4.654946 29 C 4.687506 5.081115 4.350621 5.121825 5.094377 30 C 4.356185 4.392498 3.848308 4.420306 4.635638 31 C 3.665463 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581293 4.861188 5.902144 34 H 4.384367 2.658529 1.921933 2.474185 3.066785 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124985 5.740449 5.871526 4.948571 5.669223 37 H 8.621306 6.561086 6.817587 6.309309 7.040850 38 H 10.093639 8.347052 8.552868 8.271605 8.857406 39 H 8.607022 7.280613 6.930210 7.069579 7.210338 40 H 6.829466 5.136052 4.615336 4.607082 4.786754 41 H 4.007849 3.822479 2.724038 3.860047 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058691 43 H 5.004192 5.073351 4.697584 5.095393 5.348918 44 H 2.722158 1.091281 2.188260 2.812208 4.222798 45 H 3.300486 1.091433 2.176446 2.731492 4.174656 46 H 6.063070 4.218964 2.781843 2.168027 1.092461 47 H 6.834326 4.707805 3.511238 2.170524 1.092955 48 H 5.862251 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719588 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540807 4.942046 3.762360 2.451475 2.423657 25 C 4.157666 3.762230 2.485145 3.717012 1.401678 26 C 3.860751 6.240825 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517685 7.363235 28 C 6.123173 8.523829 7.899755 11.852436 8.742906 29 C 6.573631 8.983750 8.546845 12.902636 9.541018 30 C 5.868764 8.213547 7.959215 12.722954 9.089299 31 C 4.527305 6.851781 6.606902 11.482586 7.761150 32 H 6.761406 7.935462 7.048829 8.888735 7.142689 33 H 5.722138 7.618940 7.213450 11.283124 8.076523 34 H 2.428648 4.176598 3.161359 7.096287 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826109 2.738009 2.728278 4.581733 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752881 6.897270 42 H 7.638074 10.050684 9.623495 13.920342 10.611524 43 H 6.514260 8.774736 8.661642 13.617504 9.866465 44 H 3.378931 5.135183 5.003132 9.874841 6.123334 45 H 2.552587 3.919481 3.531075 8.120779 4.475380 46 H 2.763941 4.792925 4.183514 8.565963 5.078977 47 H 2.689586 4.480682 4.392893 9.428872 5.578475 48 H 3.434301 5.703898 5.399618 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031549 9.072265 9.025012 7.915844 6.705366 27 C 8.696269 9.603527 9.356628 8.133957 7.049421 28 C 10.079054 10.986579 10.715481 9.471087 8.410995 29 C 10.840771 11.847946 11.703194 10.513535 9.372119 30 C 10.323611 11.430701 11.448783 10.353779 9.123405 31 C 8.969943 10.100832 10.180203 9.137479 7.875352 32 H 7.923962 8.372041 8.095504 7.325294 6.817702 33 H 9.097258 10.060747 10.115161 9.208511 8.151390 34 H 5.105017 5.998741 5.843248 4.725110 3.531875 35 H 6.800755 8.070037 8.397787 7.540986 6.166333 36 H 2.928448 4.248961 5.272056 5.286496 4.290283 37 H 1.085068 2.132769 3.388582 3.873997 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873616 39 H 3.873899 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040575 8.662399 7.387678 6.404453 42 H 11.918149 12.914315 12.740727 11.530533 10.411053 43 H 11.054319 12.213614 12.314747 11.265680 10.002684 44 H 7.090123 8.247334 8.556995 7.778507 6.542506 45 H 5.418971 6.518312 6.813467 6.092277 4.902059 46 H 6.434171 7.420875 7.299968 6.144535 4.914857 47 H 6.773758 7.929637 8.085243 7.122444 5.811270 48 H 7.826411 8.928561 8.928056 7.816277 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623577 5.608457 6.429609 7.194182 7.206730 33 H 3.141609 3.657017 4.065600 4.061814 3.593031 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294926 8.307421 9.594866 10.024134 9.209190 37 H 8.336193 9.142060 10.511746 11.159744 10.518154 38 H 10.051621 10.628401 12.013618 12.845565 12.382219 39 H 8.137914 8.171062 9.454006 10.589015 10.571238 40 H 5.884091 6.111627 7.450836 8.461116 8.304428 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926235 4.982236 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321333 3.651805 4.733621 5.439418 5.222382 47 H 4.004460 4.723491 5.636192 5.957637 5.403757 48 H 2.662980 3.187355 3.924481 4.233587 3.846571 31 32 33 34 35 31 C 0.000000 32 H 6.471015 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012221 4.960241 0.000000 35 H 2.828393 7.117701 4.771785 3.478054 0.000000 36 H 7.849489 8.739710 8.543060 5.218980 5.204583 37 H 9.141220 8.386651 9.278421 5.634989 6.814605 38 H 11.036364 9.131543 10.904432 7.023332 8.939189 39 H 9.432252 7.372529 9.480003 5.012406 8.078930 40 H 7.115663 6.447319 7.558726 2.743554 5.624001 41 H 3.368800 5.267265 4.217360 3.169807 4.519809 42 H 3.389592 7.975369 4.828820 6.929638 6.059532 43 H 2.135645 7.996763 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682079 3.640361 2.559996 45 H 4.103362 4.595580 3.788891 2.553409 3.023856 46 H 4.246715 7.401175 6.238260 2.643504 3.062083 47 H 4.425519 8.584372 6.822383 3.876356 2.513193 48 H 3.063955 7.871545 5.722875 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306002 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301088 4.958710 4.304702 0.000000 40 H 4.762715 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804654 10.087204 7.322812 5.421536 42 H 11.087155 12.242910 13.917213 11.564576 9.479925 43 H 9.721107 11.165581 13.133855 11.535438 9.225530 44 H 6.026043 7.104770 9.056838 8.291887 6.097334 45 H 4.824818 5.524737 7.339092 6.661981 4.587026 46 H 5.804360 6.869492 8.445818 6.372168 4.036726 47 H 5.371374 6.958496 8.858200 7.542228 5.155818 48 H 6.700592 8.106205 9.917879 8.081835 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982106 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490738 6.394848 6.057786 4.762342 4.402296 47 H 4.891833 6.871891 5.983861 4.906833 4.821752 48 H 3.550199 5.130735 4.544284 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828284450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000030 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2743 2597. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2716 2650. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000027 0.000000199 0.000000022 2 9 0.000000280 0.000000803 0.000000477 3 9 -0.000000001 0.000000736 0.000000092 4 8 0.000000016 0.000000108 -0.000000090 5 7 0.000000401 -0.000000167 0.000000593 6 7 0.000000209 -0.000000171 0.000000403 7 7 0.000000755 -0.000000132 0.000000722 8 7 -0.000000111 -0.000000062 -0.000000286 9 7 -0.000000454 -0.000001682 -0.000000905 10 6 0.000000410 -0.000000436 0.000000496 11 6 0.000000393 -0.000000000 0.000000689 12 6 0.000000301 0.000000157 0.000000327 13 6 0.000000013 0.000000347 0.000000077 14 6 -0.000000052 0.000000347 -0.000000021 15 6 -0.000000239 0.000000644 -0.000000208 16 6 -0.000000133 0.000000188 0.000000018 17 6 -0.000000177 -0.000000121 -0.000000152 18 6 -0.000000137 -0.000000221 -0.000000325 19 6 -0.000000457 -0.000001375 -0.000000833 20 6 -0.000000178 -0.000000587 -0.000000427 21 6 -0.000000171 -0.000000821 -0.000000312 22 6 -0.000000193 -0.000001127 -0.000000550 23 6 -0.000000293 -0.000001175 -0.000000644 24 6 -0.000000334 -0.000000926 -0.000000508 25 6 -0.000000290 -0.000000617 -0.000000520 26 6 0.000000077 0.000000528 0.000000206 27 6 -0.000000003 0.000000534 0.000000154 28 6 0.000000030 0.000000773 0.000000193 29 6 0.000000171 0.000000998 0.000000363 30 6 0.000000186 0.000001026 0.000000506 31 6 0.000000169 0.000000783 0.000000389 32 1 0.000000464 -0.000000614 0.000000526 33 1 0.000000485 0.000000334 0.000000696 34 1 -0.000000089 -0.000000117 -0.000000004 35 1 0.000000039 0.000000601 0.000000148 36 1 -0.000000153 -0.000000233 -0.000000202 37 1 -0.000000140 -0.000000777 -0.000000289 38 1 -0.000000240 -0.000001269 -0.000000551 39 1 -0.000000420 -0.000000952 -0.000000736 40 1 -0.000000288 -0.000000459 -0.000000504 41 1 -0.000000058 0.000000342 -0.000000009 42 1 0.000000159 0.000001186 0.000000420 43 1 0.000000286 0.000001213 0.000000584 44 1 0.000000335 0.000000305 0.000000547 45 1 0.000000264 -0.000000063 0.000000270 46 1 -0.000000322 0.000000456 -0.000000359 47 1 -0.000000315 0.000000694 -0.000000317 48 1 -0.000000224 0.000000803 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000043 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= 3.68D-11 DEPred=-1.61D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00310 0.00327 0.00408 0.00754 Eigenvalues --- 0.00949 0.00956 0.01073 0.01407 0.01646 Eigenvalues --- 0.01806 0.01920 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02264 0.02276 0.02295 0.02405 Eigenvalues --- 0.02454 0.02500 0.03189 0.04574 0.04741 Eigenvalues --- 0.04881 0.05041 0.05473 0.05545 0.05595 Eigenvalues --- 0.05760 0.05948 0.06590 0.06729 0.07251 Eigenvalues --- 0.07416 0.08531 0.08596 0.09801 0.12742 Eigenvalues --- 0.15050 0.15494 0.15744 0.15901 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16051 0.16161 0.16944 0.18322 Eigenvalues --- 0.18985 0.19434 0.20717 0.21907 0.22126 Eigenvalues --- 0.22221 0.22919 0.23124 0.23494 0.23883 Eigenvalues --- 0.24346 0.24589 0.24848 0.24920 0.25038 Eigenvalues --- 0.25160 0.25333 0.25756 0.26301 0.26832 Eigenvalues --- 0.27581 0.28871 0.29545 0.29881 0.30745 Eigenvalues --- 0.32447 0.33368 0.34457 0.34507 0.34537 Eigenvalues --- 0.34674 0.34691 0.34816 0.35224 0.35352 Eigenvalues --- 0.35419 0.35449 0.35485 0.35495 0.35533 Eigenvalues --- 0.35666 0.35971 0.35992 0.36474 0.36858 Eigenvalues --- 0.39855 0.40732 0.41111 0.42012 0.42445 Eigenvalues --- 0.42966 0.44298 0.45504 0.45816 0.46747 Eigenvalues --- 0.46802 0.46982 0.47474 0.47701 0.47969 Eigenvalues --- 0.48111 0.48538 0.49147 0.51015 0.51933 Eigenvalues --- 0.52503 0.53965 0.54381 0.56640 0.59600 Eigenvalues --- 0.62704 0.68185 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.92027101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91192120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 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 0.000029 0.000004 NO Predicted change in Energy=-1.782325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813152 2.800567 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092207 6 7 0 2.117568 10.929024 5.949319 7 7 0 2.699240 12.613261 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764184 4.213635 11.972955 10 6 0 3.042220 11.800591 5.588999 11 6 0 1.476798 12.202158 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114991 6.362613 10.059539 22 6 0 0.815609 5.789129 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268892 5.361920 9.013073 25 6 0 1.328601 5.934751 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292705 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787961 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996884 11.854826 6.095013 33 1 0 0.828088 12.596883 3.501700 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028792 6.769999 10.479511 38 1 0 0.624079 5.737016 11.975680 39 1 0 3.197524 4.971244 8.610947 40 1 0 1.519690 5.988983 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453406 10.828077 -0.975820 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253854 10.109017 6.146633 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256679 6.513199 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841713 0.000000 6 N 5.924567 5.184269 6.195325 3.083105 1.348469 7 N 7.625229 5.329503 5.637040 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009735 10.158725 10 C 7.206044 5.845279 6.167921 4.057589 2.080651 11 C 6.591857 4.021898 5.238921 3.800805 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568651 12.244534 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749109 6.043874 21 C 4.695788 8.720699 10.828842 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959518 7.950921 23 C 6.759702 10.211076 11.205363 6.762100 7.992365 24 C 6.292599 9.302074 9.900022 5.603859 7.127834 25 C 4.977784 7.982726 8.962360 4.465690 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599936 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920451 6.814229 4.782424 3.122707 33 H 6.776763 3.415756 5.039115 4.288977 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241672 10.601075 6.039942 6.840442 37 H 4.419718 8.732419 11.359620 6.576985 7.296841 38 H 6.766780 10.808883 12.674555 7.981894 8.802118 39 H 7.118227 9.741424 9.737778 5.790564 7.452456 40 H 4.921527 7.361521 7.951025 3.613988 5.602404 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462974 4.387732 6.570559 3.938630 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255052 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941732 0.000000 11 C 2.201628 1.321097 5.659479 11.329782 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295084 4.407247 2.966601 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357366 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020386 8.031611 2.305366 7.756217 7.336373 18 C 5.232956 7.358978 1.377499 6.858758 6.538018 19 C 8.236734 10.379940 6.482613 1.162374 9.093419 20 C 5.620828 7.858182 2.461103 5.390009 6.842561 21 C 6.536845 8.789909 3.730630 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182154 9.390757 5.085882 2.591265 8.158187 24 C 6.356267 8.521673 4.248214 3.509325 7.333403 25 C 5.523104 7.716480 2.867576 4.831462 6.634415 26 C 4.024349 4.365370 4.423074 11.339432 4.652807 27 C 4.398196 4.471400 5.180075 11.507105 4.775509 28 C 5.483745 5.048001 6.529367 12.820883 5.623654 29 C 6.175337 5.506991 7.203678 13.910733 6.298129 30 C 5.915794 5.416898 6.684520 13.782178 6.205073 31 C 4.909004 4.866027 5.359354 12.562637 5.432109 32 H 2.100039 2.150098 6.347617 9.643244 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243618 5.022883 1.912372 8.158650 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889740 8.921495 3.349247 7.712526 8.190128 37 H 6.907945 9.116560 4.071851 5.633648 8.111541 38 H 8.093484 10.325591 5.833749 3.490123 9.132581 39 H 6.614054 8.664803 4.888199 3.492589 7.469690 40 H 5.108738 7.194905 2.520193 5.646024 6.196285 41 H 4.188011 4.537489 4.923207 10.699308 4.577865 42 H 7.123003 6.232875 8.277093 14.912507 7.123523 43 H 6.712354 6.088912 7.445594 14.694865 6.974693 44 H 3.258277 3.957386 4.081758 10.967688 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632351 6.953056 2.986135 9.629655 6.658038 47 H 6.632450 7.913462 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379554 4.264953 3.667700 4.343322 19 C 10.368305 8.960329 8.921263 8.914422 9.256571 20 C 7.381180 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405206 6.524103 6.142547 6.763524 22 C 9.253534 7.483979 7.589957 7.340135 7.878862 23 C 9.250478 7.671631 7.622060 7.537870 7.927691 24 C 8.360656 6.825198 6.589764 6.593712 6.867656 25 C 7.383510 5.626582 5.334345 5.232067 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625635 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384347 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621373 6.561142 6.817618 6.309320 7.040841 38 H 10.093685 8.347094 8.552890 8.271611 8.857398 39 H 8.606942 7.280577 6.930185 7.069572 7.210349 40 H 6.829379 5.136005 4.615303 4.607074 4.786769 41 H 4.007825 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004202 5.073350 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168027 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517682 7.363234 28 C 6.123172 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935449 7.048811 8.888699 7.142666 33 H 5.722140 7.618960 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378941 5.135202 5.003146 9.874849 6.123347 45 H 2.552588 3.919492 3.531085 8.120787 4.475391 46 H 2.763941 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915829 6.705350 27 C 8.696282 9.603538 9.356625 8.133940 7.049403 28 C 10.079067 10.986589 10.715478 9.471069 8.410977 29 C 10.840786 11.847958 11.703192 10.513519 9.372102 30 C 10.323627 11.430715 11.448783 10.353766 9.123390 31 C 8.969960 10.100846 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095471 7.325220 6.817631 33 H 9.097295 10.060775 10.115152 9.208465 8.151345 34 H 5.105030 5.998752 5.843248 4.725096 3.531857 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387659 6.404433 42 H 11.918162 12.914327 12.740725 11.530517 10.411037 43 H 11.054336 12.213629 12.314748 11.265667 10.002671 44 H 7.090161 8.247367 8.557005 7.778493 6.542490 45 H 5.419009 6.518344 6.813476 6.092262 4.902039 46 H 6.434164 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929624 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608484 6.429643 7.194217 7.206757 33 H 3.141584 3.656976 4.065559 4.061785 3.593019 34 H 3.193582 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336222 9.142085 10.511771 11.159771 10.518184 38 H 10.051642 10.628420 12.013637 12.845585 12.382241 39 H 8.137887 8.171033 9.453976 10.588987 10.571213 40 H 5.884058 6.111592 7.450803 8.461085 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957633 5.403754 48 H 2.662978 3.187352 3.924477 4.233582 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849493 8.739696 8.543084 5.218980 5.204583 37 H 9.141251 8.386698 9.278493 5.635012 6.814618 38 H 11.036387 9.131574 10.904482 7.023349 8.939197 39 H 9.432228 7.372421 9.479926 5.012382 8.078922 40 H 7.115634 6.447212 7.558644 2.743512 5.623992 41 H 3.368800 5.267290 4.217314 3.169806 4.519809 42 H 3.389592 7.975407 4.828793 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246711 7.401176 6.238235 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063951 7.871554 5.722856 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322780 5.421497 42 H 11.087156 12.242937 13.917233 11.564548 9.479894 43 H 9.721111 11.165612 13.133878 11.535413 9.225503 44 H 6.026063 7.104832 9.056884 8.291857 6.097295 45 H 4.824829 5.524798 7.339138 6.661949 4.586980 46 H 5.804355 6.869481 8.445809 6.372183 4.036748 47 H 5.371364 6.958471 8.858181 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081844 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830052899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000031 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1614 1397. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000205 -0.000000016 2 9 0.000000248 0.000000810 0.000000460 3 9 -0.000000016 0.000000755 0.000000096 4 8 -0.000000034 0.000000089 -0.000000188 5 7 0.000000328 0.000000087 0.000000369 6 7 0.000000437 -0.000000369 0.000000517 7 7 0.000000341 -0.000000115 0.000000582 8 7 -0.000000249 -0.000000037 -0.000000192 9 7 -0.000000452 -0.000001658 -0.000000910 10 6 0.000000448 -0.000000543 0.000000587 11 6 0.000000481 0.000000081 0.000000723 12 6 0.000000353 0.000000024 0.000000330 13 6 0.000000136 0.000000406 0.000000167 14 6 -0.000000042 0.000000376 0.000000015 15 6 -0.000000247 0.000000590 -0.000000200 16 6 0.000000012 0.000000172 -0.000000104 17 6 -0.000000045 -0.000000071 -0.000000255 18 6 -0.000000125 -0.000000382 -0.000000093 19 6 -0.000000306 -0.000001528 -0.000000698 20 6 -0.000000229 -0.000000542 -0.000000372 21 6 -0.000000191 -0.000000775 -0.000000517 22 6 -0.000000197 -0.000001077 -0.000000541 23 6 -0.000000404 -0.000001099 -0.000000621 24 6 -0.000000417 -0.000000901 -0.000000736 25 6 -0.000000278 -0.000000671 -0.000000461 26 6 0.000000138 0.000000529 0.000000208 27 6 0.000000053 0.000000514 0.000000109 28 6 0.000000009 0.000000755 0.000000240 29 6 0.000000171 0.000001021 0.000000343 30 6 0.000000214 0.000001016 0.000000471 31 6 0.000000117 0.000000844 0.000000360 32 1 0.000000499 -0.000000605 0.000000541 33 1 0.000000549 0.000000290 0.000000799 34 1 -0.000000109 -0.000000092 0.000000015 35 1 0.000000031 0.000000614 0.000000145 36 1 -0.000000082 -0.000000253 -0.000000167 37 1 -0.000000123 -0.000000725 -0.000000292 38 1 -0.000000214 -0.000001252 -0.000000516 39 1 -0.000000408 -0.000000993 -0.000000708 40 1 -0.000000323 -0.000000478 -0.000000505 41 1 -0.000000063 0.000000359 -0.000000006 42 1 0.000000166 0.000001178 0.000000435 43 1 0.000000275 0.000001211 0.000000602 44 1 0.000000341 0.000000287 0.000000470 45 1 0.000000206 -0.000000004 0.000000359 46 1 -0.000000320 0.000000467 -0.000000363 47 1 -0.000000329 0.000000682 -0.000000321 48 1 -0.000000220 0.000000806 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001658 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000037 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= -6.96D-11 DEPred=-1.78D-11 R= 3.90D+00 Trust test= 3.90D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00295 0.00326 0.00406 0.00761 Eigenvalues --- 0.00948 0.00961 0.01077 0.01406 0.01646 Eigenvalues --- 0.01806 0.01920 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02185 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02264 0.02276 0.02295 0.02409 Eigenvalues --- 0.02453 0.02500 0.03195 0.04574 0.04745 Eigenvalues --- 0.04910 0.05039 0.05473 0.05544 0.05598 Eigenvalues --- 0.05744 0.05959 0.06610 0.06731 0.07250 Eigenvalues --- 0.07421 0.08535 0.08603 0.09808 0.12737 Eigenvalues --- 0.15017 0.15496 0.15786 0.15900 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16025 0.16051 0.16160 0.16941 0.18354 Eigenvalues --- 0.18997 0.19436 0.20720 0.21921 0.22198 Eigenvalues --- 0.22223 0.22929 0.23126 0.23499 0.23880 Eigenvalues --- 0.24343 0.24584 0.24846 0.24922 0.25040 Eigenvalues --- 0.25160 0.25332 0.25755 0.26329 0.26808 Eigenvalues --- 0.27568 0.28871 0.29545 0.29867 0.30737 Eigenvalues --- 0.32440 0.33361 0.34458 0.34507 0.34539 Eigenvalues --- 0.34678 0.34695 0.34816 0.35225 0.35354 Eigenvalues --- 0.35419 0.35448 0.35485 0.35495 0.35534 Eigenvalues --- 0.35666 0.35970 0.35987 0.36477 0.36876 Eigenvalues --- 0.39857 0.40736 0.41147 0.42019 0.42446 Eigenvalues --- 0.42968 0.44327 0.45506 0.45866 0.46740 Eigenvalues --- 0.46803 0.46982 0.47471 0.47690 0.48023 Eigenvalues --- 0.48115 0.48537 0.49154 0.51064 0.51927 Eigenvalues --- 0.52513 0.53970 0.54390 0.56628 0.59606 Eigenvalues --- 0.62685 0.68218 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.13636493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93963570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.393581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382602 9.366917 -0.039967 4 8 0 1.081473 8.427446 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117575 10.929019 5.949304 7 7 0 2.699218 12.613281 4.557544 8 7 0 -0.488849 7.381084 6.490148 9 7 0 3.764178 4.213630 11.972958 10 6 0 3.042217 11.800598 5.588986 11 6 0 1.476776 12.202173 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193676 4.182002 14 6 0 -1.352209 8.341257 4.377538 15 6 0 -1.363534 7.116940 3.455191 16 6 0 -1.474793 7.893210 5.807157 17 6 0 -2.183718 7.277526 8.049445 18 6 0 -0.864189 7.032600 7.768890 19 6 0 2.979993 4.694074 11.262084 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114978 6.362643 10.059543 22 6 0 0.815622 5.789159 10.909371 23 6 0 2.015261 5.284080 10.388635 24 6 0 2.268875 5.361886 9.013070 25 6 0 1.328586 5.934718 8.171804 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292709 1.975278 28 6 0 1.296069 9.724355 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996886 11.854833 6.094989 33 1 0 0.828055 12.596905 3.501724 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974565 4.140772 36 1 0 -2.733750 7.069974 8.956133 37 1 0 -1.028766 6.770058 10.479516 38 1 0 0.624103 5.737072 11.975688 39 1 0 3.197496 4.971183 8.610941 40 1 0 1.519664 5.988925 7.105918 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453413 10.828087 -0.975815 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940591 11.085156 4.835919 45 1 0 -0.253851 10.109008 6.146636 46 1 0 -0.481160 6.499087 3.637252 47 1 0 -2.256671 6.513192 3.635042 48 1 0 -1.363549 7.424949 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439565 3.884175 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195303 3.083100 1.348469 7 N 7.625224 5.329492 5.637041 4.488337 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371713 9 N 9.343262 12.684794 13.144409 9.009735 10.158730 10 C 7.206046 5.845270 6.167901 4.057592 2.080651 11 C 6.591848 4.021889 5.238933 3.800821 1.344810 12 C 4.083767 3.010825 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712793 3.807187 5.595718 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976121 5.916613 18 C 2.540814 6.345489 8.773194 4.072117 5.333788 19 C 8.183771 11.568649 12.244538 7.975556 9.159453 20 C 3.979953 7.629227 9.471605 4.749108 6.043874 21 C 4.695788 8.720685 10.828835 6.073229 7.042189 22 C 6.069738 9.945698 11.625136 6.959509 7.950904 23 C 6.759701 10.211073 11.205367 6.762100 7.992368 24 C 6.292597 9.302081 9.900035 5.603870 7.127859 25 C 4.977782 7.982734 8.962372 4.465702 6.104539 26 C 5.259926 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708990 31 C 5.599934 1.353007 4.065834 3.683851 3.679083 32 H 7.991429 6.920442 6.814201 4.782425 3.122707 33 H 6.776748 3.415746 5.039149 4.288999 2.135163 34 H 4.102361 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241668 10.601077 6.039941 6.840437 37 H 4.419719 8.732396 11.359605 6.576967 7.296800 38 H 6.766781 10.808866 12.674544 7.981881 8.802088 39 H 7.118225 9.741438 9.737800 5.790584 7.452498 40 H 4.921524 7.361538 7.951048 3.614016 5.602454 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115124 43 H 7.361159 2.554501 4.507395 5.764526 5.439581 44 H 4.149043 2.310303 6.145748 3.358953 2.072496 45 H 3.492319 3.839083 6.765770 2.721348 2.042557 46 H 4.205339 4.649289 5.472433 2.619523 5.173624 47 H 3.462981 4.387733 6.570563 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435516 6.424533 0.000000 9 N 9.170178 11.255072 7.627727 0.000000 10 C 1.320773 1.357194 5.728230 9.941751 0.000000 11 C 2.201628 1.321097 5.659485 11.329794 2.085211 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733295 6.923215 3.169512 10.357364 6.774982 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031608 2.305366 7.756215 7.336378 18 C 5.232962 7.358983 1.377499 6.858758 6.538027 19 C 8.236743 10.379959 6.482613 1.162374 9.093437 20 C 5.620835 7.858191 2.461103 5.390008 6.842572 21 C 6.536830 8.789890 3.730627 4.829831 7.715252 22 C 7.260545 9.511167 4.874977 3.508204 8.330764 23 C 7.182163 9.390773 5.085882 2.591265 8.158203 24 C 6.356298 8.521716 4.248216 3.509325 7.333446 25 C 5.523138 7.716523 2.867579 4.831462 6.634458 26 C 4.024336 4.365369 4.423074 11.339432 4.652797 27 C 4.398178 4.471402 5.180076 11.507107 4.775495 28 C 5.483725 5.047999 6.529369 12.820885 5.623636 29 C 6.175319 5.506983 7.203679 13.910734 6.298110 30 C 5.915780 5.416888 6.684520 13.782178 6.205057 31 C 4.908993 4.866019 5.359353 12.562636 5.432097 32 H 2.100039 2.150098 6.347629 9.643270 1.081838 33 H 3.230380 2.148552 6.153836 12.274442 3.145358 34 H 3.243617 5.022897 1.912374 8.158649 4.380870 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889747 8.921491 3.349247 7.712522 8.190133 37 H 6.907911 9.116517 4.071845 5.633649 8.111505 38 H 8.093459 10.325562 5.833745 3.490123 9.132556 39 H 6.614102 8.664870 4.888202 3.492588 7.469755 40 H 5.108795 7.194974 2.520199 5.646024 6.196353 41 H 4.187992 4.537498 4.923209 10.699311 4.577854 42 H 7.122984 6.232866 8.277094 14.912509 7.123503 43 H 6.712342 6.088898 7.445593 14.694865 6.974676 44 H 3.258279 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953065 2.986134 9.629653 6.658038 47 H 6.632449 7.913466 3.468438 10.538476 7.736457 48 H 6.078358 6.931868 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205941 4.782500 4.812230 3.912268 4.669653 18 C 6.666152 4.379547 4.264951 3.667700 4.343324 19 C 10.368315 8.960325 8.921262 8.914421 9.256570 20 C 7.381182 5.359474 5.277397 4.930074 5.474199 21 C 8.374800 6.405182 6.524090 6.142543 6.763528 22 C 9.253516 7.483959 7.589947 7.340132 7.878865 23 C 9.250486 7.671627 7.622059 7.537870 7.927691 24 C 8.360689 6.825210 6.589773 6.593714 6.867651 25 C 7.383543 5.626596 5.334355 5.232069 5.558021 26 C 3.298781 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581288 4.861187 5.902139 34 H 4.384361 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621327 6.561103 6.817596 6.309312 7.040847 38 H 10.093653 8.347065 8.552875 8.271607 8.857404 39 H 8.606996 7.280601 6.930202 7.069577 7.210341 40 H 6.829438 5.136036 4.615325 4.607080 4.786759 41 H 4.007842 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172760 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284734 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363234 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541017 30 C 5.868765 8.213548 7.959215 12.722954 9.089299 31 C 4.527305 6.851782 6.606902 11.482586 7.761150 32 H 6.761403 7.935458 7.048824 8.888724 7.142682 33 H 5.722138 7.618946 7.213452 11.283119 8.076522 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752880 6.897269 42 H 7.638074 10.050685 9.623495 13.920341 10.611524 43 H 6.514261 8.774737 8.661643 13.617504 9.866466 44 H 3.378933 5.135189 5.003136 9.874842 6.123338 45 H 2.552588 3.919485 3.531078 8.120780 4.475383 46 H 2.763942 4.792924 4.183513 8.565964 5.078977 47 H 2.689585 4.480679 4.392892 9.428872 5.578474 48 H 3.434301 5.703897 5.399617 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072269 9.025011 7.915839 6.705361 27 C 8.696273 9.603530 9.356627 8.133952 7.049415 28 C 10.079058 10.986582 10.715480 9.471081 8.410989 29 C 10.840776 11.847950 11.703193 10.513530 9.372113 30 C 10.323616 11.430705 11.448783 10.353775 9.123400 31 C 8.969948 10.100836 10.180203 9.137475 7.875347 32 H 7.923967 8.372043 8.095494 7.325270 6.817679 33 H 9.097269 10.060755 10.115157 9.208496 8.151375 34 H 5.105021 5.998744 5.843248 4.725105 3.531869 35 H 6.800757 8.070039 8.397787 7.540985 6.166331 36 H 2.928446 4.248960 5.272057 5.286498 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247969 9.040577 8.662398 7.387671 6.404446 42 H 11.918153 12.914319 12.740726 11.530528 10.411048 43 H 11.054324 12.213619 12.314747 11.265675 10.002679 44 H 7.090134 8.247344 8.556997 7.778501 6.542500 45 H 5.418983 6.518321 6.813469 6.092271 4.902052 46 H 6.434169 7.420873 7.299969 6.144538 4.914861 47 H 6.773753 7.929633 8.085243 7.122448 5.811275 48 H 7.826409 8.928560 8.928057 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608464 6.429618 7.194192 7.206738 33 H 3.141601 3.657005 4.065588 4.061806 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336202 9.142068 10.511754 11.159753 10.518163 38 H 10.051628 10.628407 12.013624 12.845571 12.382226 39 H 8.137905 8.171053 9.453996 10.589005 10.571230 40 H 5.884080 6.111616 7.450825 8.461106 8.304418 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636190 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012219 4.960234 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739707 8.543067 5.218979 5.204583 37 H 9.141229 8.386667 9.278443 5.634996 6.814609 38 H 11.036371 9.131554 10.904447 7.023337 8.939191 39 H 9.432244 7.372494 9.479978 5.012398 8.078927 40 H 7.115653 6.447284 7.558699 2.743540 5.623998 41 H 3.368800 5.267272 4.217346 3.169807 4.519809 42 H 3.389592 7.975379 4.828812 6.929638 6.059532 43 H 2.135645 7.996771 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682083 3.640362 2.559998 45 H 4.103362 4.595578 3.788893 2.553410 3.023854 46 H 4.246714 7.401174 6.238252 2.643505 3.062083 47 H 4.425518 8.584372 6.822380 3.876357 2.513193 48 H 3.063953 7.871547 5.722869 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305995 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804661 10.087210 7.322801 5.421523 42 H 11.087155 12.242918 13.917219 11.564567 9.479915 43 H 9.721108 11.165591 13.133862 11.535430 9.225521 44 H 6.026050 7.104789 9.056852 8.291876 6.097321 45 H 4.824822 5.524756 7.339106 6.661970 4.587010 46 H 5.804358 6.869489 8.445815 6.372173 4.036733 47 H 5.371371 6.958488 8.858194 7.542235 5.155827 48 H 6.700590 8.106204 9.917877 8.081838 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829131681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000022 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2564. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2564. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2282 255. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000017 0.000000199 0.000000023 2 9 0.000000249 0.000000818 0.000000492 3 9 -0.000000014 0.000000740 0.000000109 4 8 -0.000000003 0.000000077 -0.000000033 5 7 0.000000288 -0.000000174 0.000000555 6 7 0.000000305 -0.000000246 0.000000402 7 7 0.000000712 -0.000000202 0.000000805 8 7 -0.000000071 -0.000000082 -0.000000268 9 7 -0.000000447 -0.000001683 -0.000000895 10 6 0.000000447 -0.000000317 0.000000453 11 6 0.000000495 0.000000063 0.000000663 12 6 0.000000251 0.000000148 0.000000351 13 6 0.000000022 0.000000292 0.000000113 14 6 -0.000000050 0.000000410 -0.000000008 15 6 -0.000000243 0.000000629 -0.000000217 16 6 -0.000000120 0.000000194 -0.000000047 17 6 -0.000000182 -0.000000137 -0.000000150 18 6 -0.000000189 -0.000000221 -0.000000272 19 6 -0.000000415 -0.000001409 -0.000000804 20 6 -0.000000188 -0.000000589 -0.000000391 21 6 -0.000000198 -0.000000806 -0.000000338 22 6 -0.000000244 -0.000001101 -0.000000529 23 6 -0.000000283 -0.000001179 -0.000000628 24 6 -0.000000320 -0.000000930 -0.000000571 25 6 -0.000000295 -0.000000615 -0.000000539 26 6 0.000000072 0.000000542 0.000000216 27 6 0.000000017 0.000000535 0.000000125 28 6 0.000000034 0.000000781 0.000000180 29 6 0.000000154 0.000000995 0.000000384 30 6 0.000000216 0.000001019 0.000000468 31 6 0.000000190 0.000000785 0.000000379 32 1 0.000000432 -0.000000628 0.000000516 33 1 0.000000470 0.000000321 0.000000694 34 1 -0.000000076 -0.000000069 -0.000000093 35 1 0.000000034 0.000000599 0.000000146 36 1 -0.000000124 -0.000000224 -0.000000220 37 1 -0.000000120 -0.000000768 -0.000000296 38 1 -0.000000236 -0.000001261 -0.000000532 39 1 -0.000000408 -0.000000968 -0.000000740 40 1 -0.000000297 -0.000000461 -0.000000505 41 1 -0.000000048 0.000000338 -0.000000005 42 1 0.000000159 0.000001184 0.000000428 43 1 0.000000285 0.000001211 0.000000593 44 1 0.000000333 0.000000304 0.000000526 45 1 0.000000248 -0.000000064 0.000000295 46 1 -0.000000318 0.000000450 -0.000000356 47 1 -0.000000315 0.000000699 -0.000000312 48 1 -0.000000224 0.000000802 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001683 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000029 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= 3.05D-11 DEPred=-8.39D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00307 0.00326 0.00407 0.00754 Eigenvalues --- 0.00949 0.00956 0.01079 0.01407 0.01646 Eigenvalues --- 0.01806 0.01920 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02185 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02265 0.02276 0.02295 0.02405 Eigenvalues --- 0.02453 0.02500 0.03191 0.04574 0.04744 Eigenvalues --- 0.04882 0.05041 0.05474 0.05545 0.05596 Eigenvalues --- 0.05759 0.05948 0.06596 0.06729 0.07255 Eigenvalues --- 0.07418 0.08533 0.08602 0.09804 0.12744 Eigenvalues --- 0.15045 0.15495 0.15758 0.15901 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16051 0.16159 0.16947 0.18318 Eigenvalues --- 0.18992 0.19439 0.20732 0.21907 0.22140 Eigenvalues --- 0.22216 0.22923 0.23122 0.23495 0.23881 Eigenvalues --- 0.24347 0.24592 0.24848 0.24920 0.25038 Eigenvalues --- 0.25163 0.25335 0.25756 0.26305 0.26827 Eigenvalues --- 0.27581 0.28878 0.29546 0.29884 0.30744 Eigenvalues --- 0.32453 0.33363 0.34457 0.34507 0.34536 Eigenvalues --- 0.34669 0.34692 0.34816 0.35228 0.35353 Eigenvalues --- 0.35419 0.35449 0.35485 0.35496 0.35535 Eigenvalues --- 0.35666 0.35972 0.35996 0.36477 0.36861 Eigenvalues --- 0.39858 0.40725 0.41118 0.42005 0.42447 Eigenvalues --- 0.42967 0.44315 0.45503 0.45837 0.46747 Eigenvalues --- 0.46801 0.46983 0.47469 0.47696 0.47986 Eigenvalues --- 0.48112 0.48548 0.49151 0.51033 0.51926 Eigenvalues --- 0.52498 0.53968 0.54381 0.56638 0.59603 Eigenvalues --- 0.62721 0.68195 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.59447144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92238984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.222083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693354 2 9 0 -1.999297 10.813151 2.800567 3 9 0 2.382594 9.366905 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112731 11.201109 5.092208 6 7 0 2.117569 10.929023 5.949318 7 7 0 2.699239 12.613262 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764184 4.213635 11.972956 10 6 0 3.042220 11.800591 5.588997 11 6 0 1.476796 12.202159 4.271313 12 6 0 -0.110677 10.433587 5.114461 13 6 0 -0.055621 9.193679 4.182002 14 6 0 -1.352212 8.341263 4.377540 15 6 0 -1.363541 7.116945 3.455194 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183719 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114991 6.362614 10.059539 22 6 0 0.815610 5.789131 10.909367 23 6 0 2.015264 5.284083 10.388634 24 6 0 2.268891 5.361919 9.013073 25 6 0 1.328600 5.934750 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296063 9.724348 0.662984 29 6 0 0.330573 10.509351 0.053108 30 6 0 -0.787960 10.870529 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996885 11.854825 6.095010 33 1 0 0.828086 12.596885 3.501702 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211720 8.974572 4.140776 36 1 0 -2.733752 7.069972 8.956134 37 1 0 -1.028791 6.770003 10.479511 38 1 0 0.624080 5.737020 11.975680 39 1 0 3.197523 4.971241 8.610946 40 1 0 1.519689 5.988980 7.105925 41 1 0 1.957300 8.680199 2.419937 42 1 0 0.453407 10.828078 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085165 4.835914 45 1 0 -0.253854 10.109016 6.146634 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256678 6.513199 3.635047 48 1 0 -1.363557 7.424954 2.406751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195323 3.083104 1.348469 7 N 7.625229 5.329502 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144405 9.009734 10.158724 10 C 7.206045 5.845278 6.167918 4.057589 2.080651 11 C 6.591857 4.021897 5.238921 3.800806 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244534 7.975555 9.159448 20 C 3.979954 7.629229 9.471603 4.749108 6.043873 21 C 4.695788 8.720698 10.828841 6.073238 7.042210 22 C 6.069737 9.945708 11.625141 6.959517 7.950920 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302075 9.900022 5.603859 7.127835 25 C 4.977784 7.982727 8.962360 4.465690 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991423 6.920450 6.814225 4.782424 3.122707 33 H 6.776763 3.415756 5.039118 4.288979 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840442 37 H 4.419718 8.732418 11.359619 6.576984 7.296839 38 H 6.766781 10.808882 12.674554 7.981893 8.802116 39 H 7.118226 9.741425 9.737779 5.790565 7.452458 40 H 4.921526 7.361522 7.951026 3.613989 5.602407 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173622 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255053 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941733 0.000000 11 C 2.201628 1.321097 5.659480 11.329782 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357366 6.774982 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236734 10.379941 6.482613 1.162374 9.093420 20 C 5.620828 7.858183 2.461103 5.390009 6.842561 21 C 6.536844 8.789907 3.730630 4.829831 7.715265 22 C 7.260556 9.511178 4.874979 3.508204 8.330773 23 C 7.182154 9.390758 5.085882 2.591265 8.158187 24 C 6.356268 8.521675 4.248214 3.509325 7.333405 25 C 5.523106 7.716482 2.867577 4.831462 6.634417 26 C 4.024347 4.365369 4.423074 11.339432 4.652806 27 C 4.398194 4.471399 5.180075 11.507105 4.775507 28 C 5.483743 5.048000 6.529368 12.820883 5.623652 29 C 6.175335 5.506989 7.203678 13.910732 6.298127 30 C 5.915793 5.416897 6.684520 13.782178 6.205071 31 C 4.909003 4.866026 5.359353 12.562636 5.432108 32 H 2.100039 2.150098 6.347618 9.643245 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243618 5.022884 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139024 36 H 6.889741 8.921495 3.349247 7.712525 8.190129 37 H 6.907943 9.116557 4.071850 5.633648 8.111539 38 H 8.093482 10.325589 5.833748 3.490123 9.132580 39 H 6.614055 8.664806 4.888199 3.492589 7.469693 40 H 5.108740 7.194909 2.520194 5.646024 6.196288 41 H 4.188009 4.537489 4.923207 10.699308 4.577864 42 H 7.123001 6.232874 8.277093 14.912507 7.123521 43 H 6.712353 6.088911 7.445593 14.694865 6.974691 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516942 4.185358 2.759494 9.211198 3.746531 46 H 5.632350 6.953056 2.986135 9.629655 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176264 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379553 4.264952 3.667700 4.343323 19 C 10.368305 8.960328 8.921263 8.914422 9.256571 20 C 7.381180 5.359480 5.277399 4.930074 5.474198 21 C 8.374822 6.405204 6.524102 6.142547 6.763525 22 C 9.253532 7.483977 7.589956 7.340135 7.878863 23 C 9.250478 7.671631 7.622059 7.537870 7.927691 24 C 8.360657 6.825198 6.589764 6.593712 6.867655 25 C 7.383511 5.626582 5.334345 5.232067 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995184 27 C 3.717939 3.581828 2.532475 3.619808 3.661769 28 C 4.380896 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420306 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581278 4.861183 5.902129 34 H 4.384348 2.658529 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621370 6.561139 6.817616 6.309319 7.040842 38 H 10.093683 8.347092 8.552889 8.271611 8.857399 39 H 8.606944 7.280578 6.930186 7.069573 7.210348 40 H 6.829382 5.136006 4.615304 4.607074 4.786769 41 H 4.007826 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004202 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862243 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935450 7.048813 8.888700 7.142667 33 H 5.722140 7.618959 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127896 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378940 5.135201 5.003146 9.874848 6.123347 45 H 2.552588 3.919492 3.531084 8.120786 4.475390 46 H 2.763942 4.792921 4.183513 8.565965 5.078977 47 H 2.689584 4.480674 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399617 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072277 9.025011 7.915830 6.705350 27 C 8.696282 9.603537 9.356625 8.133941 7.049403 28 C 10.079066 10.986589 10.715478 9.471070 8.410978 29 C 10.840785 11.847957 11.703192 10.513520 9.372103 30 C 10.323627 11.430714 11.448783 10.353766 9.123391 31 C 8.969959 10.100846 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095473 7.325222 6.817633 33 H 9.097294 10.060774 10.115151 9.208467 8.151346 34 H 5.105029 5.998751 5.843248 4.725096 3.531857 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286504 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387659 6.404434 42 H 11.918162 12.914326 12.740725 11.530517 10.411037 43 H 11.054336 12.213628 12.314748 11.265667 10.002671 44 H 7.090159 8.247366 8.557004 7.778493 6.542490 45 H 5.419008 6.518343 6.813475 6.092262 4.902040 46 H 6.434165 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929625 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608481 6.429640 7.194214 7.206755 33 H 3.141585 3.656978 4.065562 4.061787 3.593020 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336221 9.142084 10.511770 11.159770 10.518183 38 H 10.051641 10.628419 12.013636 12.845584 12.382240 39 H 8.137888 8.171034 9.453977 10.588987 10.571213 40 H 5.884059 6.111593 7.450804 8.461086 8.304400 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187352 3.924477 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960218 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739698 8.543083 5.218980 5.204583 37 H 9.141250 8.386697 9.278489 5.635011 6.814617 38 H 11.036386 9.131574 10.904480 7.023348 8.939196 39 H 9.432228 7.372425 9.479929 5.012382 8.078922 40 H 7.115635 6.447216 7.558647 2.743513 5.623992 41 H 3.368800 5.267287 4.217317 3.169806 4.519809 42 H 3.389592 7.975404 4.828795 6.929638 6.059533 43 H 2.135646 7.996789 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682092 3.640363 2.560000 45 H 4.103360 4.595574 3.788898 2.553411 3.023850 46 H 4.246711 7.401176 6.238237 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063951 7.871553 5.722857 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804676 10.087220 7.322781 5.421499 42 H 11.087156 12.242936 13.917232 11.564548 9.479895 43 H 9.721111 11.165611 13.133877 11.535414 9.225504 44 H 6.026062 7.104829 9.056882 8.291857 6.097296 45 H 4.824829 5.524796 7.339136 6.661950 4.586981 46 H 5.804355 6.869482 8.445809 6.372183 4.036747 47 H 5.371364 6.958472 8.858182 7.542248 5.155846 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130731 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830076753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2600 2526. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2452 580. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000000209 -0.000000018 2 9 0.000000246 0.000000810 0.000000472 3 9 -0.000000019 0.000000753 0.000000105 4 8 -0.000000029 0.000000083 -0.000000140 5 7 0.000000327 0.000000073 0.000000365 6 7 0.000000430 -0.000000414 0.000000523 7 7 0.000000361 -0.000000171 0.000000660 8 7 -0.000000160 -0.000000060 -0.000000204 9 7 -0.000000394 -0.000001698 -0.000000854 10 6 0.000000475 -0.000000437 0.000000524 11 6 0.000000499 0.000000122 0.000000685 12 6 0.000000295 0.000000061 0.000000341 13 6 0.000000107 0.000000348 0.000000163 14 6 -0.000000036 0.000000397 0.000000013 15 6 -0.000000251 0.000000592 -0.000000208 16 6 -0.000000073 0.000000196 -0.000000118 17 6 -0.000000079 -0.000000084 -0.000000248 18 6 -0.000000164 -0.000000352 -0.000000095 19 6 -0.000000562 -0.000001361 -0.000000931 20 6 -0.000000212 -0.000000551 -0.000000385 21 6 -0.000000181 -0.000000788 -0.000000433 22 6 -0.000000082 -0.000001130 -0.000000575 23 6 -0.000000301 -0.000001163 -0.000000563 24 6 -0.000000412 -0.000000929 -0.000000557 25 6 -0.000000241 -0.000000686 -0.000000469 26 6 0.000000118 0.000000540 0.000000213 27 6 0.000000055 0.000000519 0.000000104 28 6 0.000000022 0.000000762 0.000000222 29 6 0.000000160 0.000001014 0.000000362 30 6 0.000000224 0.000001016 0.000000457 31 6 0.000000132 0.000000831 0.000000367 32 1 0.000000489 -0.000000622 0.000000544 33 1 0.000000536 0.000000285 0.000000799 34 1 -0.000000102 -0.000000074 -0.000000032 35 1 0.000000030 0.000000609 0.000000145 36 1 -0.000000089 -0.000000244 -0.000000176 37 1 -0.000000125 -0.000000715 -0.000000293 38 1 -0.000000225 -0.000001229 -0.000000543 39 1 -0.000000442 -0.000000988 -0.000000728 40 1 -0.000000327 -0.000000484 -0.000000517 41 1 -0.000000060 0.000000353 -0.000000005 42 1 0.000000164 0.000001180 0.000000434 43 1 0.000000277 0.000001210 0.000000603 44 1 0.000000343 0.000000284 0.000000481 45 1 0.000000217 -0.000000022 0.000000353 46 1 -0.000000317 0.000000460 -0.000000360 47 1 -0.000000323 0.000000689 -0.000000318 48 1 -0.000000220 0.000000806 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000041 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 6.00D-11 DEPred=-7.22D-12 R=-8.31D+00 Trust test=-8.31D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00292 0.00327 0.00406 0.00765 Eigenvalues --- 0.00948 0.00964 0.01077 0.01406 0.01646 Eigenvalues --- 0.01806 0.01921 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02185 0.02192 Eigenvalues --- 0.02202 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02264 0.02276 0.02295 0.02410 Eigenvalues --- 0.02452 0.02500 0.03196 0.04574 0.04746 Eigenvalues --- 0.04923 0.05042 0.05472 0.05543 0.05598 Eigenvalues --- 0.05746 0.05970 0.06625 0.06731 0.07255 Eigenvalues --- 0.07421 0.08534 0.08601 0.09810 0.12734 Eigenvalues --- 0.15004 0.15493 0.15786 0.15899 0.15952 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16052 0.16154 0.16942 0.18376 Eigenvalues --- 0.18993 0.19436 0.20703 0.21927 0.22197 Eigenvalues --- 0.22253 0.22931 0.23122 0.23502 0.23879 Eigenvalues --- 0.24342 0.24591 0.24845 0.24920 0.25039 Eigenvalues --- 0.25161 0.25337 0.25755 0.26330 0.26801 Eigenvalues --- 0.27559 0.28879 0.29547 0.29860 0.30737 Eigenvalues --- 0.32450 0.33358 0.34458 0.34507 0.34538 Eigenvalues --- 0.34675 0.34699 0.34815 0.35227 0.35354 Eigenvalues --- 0.35419 0.35447 0.35485 0.35496 0.35535 Eigenvalues --- 0.35666 0.35971 0.35991 0.36476 0.36878 Eigenvalues --- 0.39881 0.40718 0.41068 0.41978 0.42450 Eigenvalues --- 0.42966 0.44334 0.45501 0.45926 0.46753 Eigenvalues --- 0.46809 0.46981 0.47468 0.47690 0.48023 Eigenvalues --- 0.48114 0.48538 0.49156 0.51080 0.51923 Eigenvalues --- 0.52532 0.53976 0.54386 0.56631 0.59594 Eigenvalues --- 0.62672 0.68217 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.32222435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93632500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -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 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.483759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975537 6.693351 2 9 0 -1.999296 10.813145 2.800568 3 9 0 2.382606 9.366922 -0.039965 4 8 0 1.081474 8.427444 4.474813 5 7 0 1.112724 11.201110 5.092208 6 7 0 2.117577 10.929018 5.949299 7 7 0 2.699209 12.613290 4.557546 8 7 0 -0.488849 7.381081 6.490147 9 7 0 3.764176 4.213627 11.972958 10 6 0 3.042214 11.800603 5.588982 11 6 0 1.476767 12.202180 4.271327 12 6 0 -0.110677 10.433579 5.114465 13 6 0 -0.055617 9.193674 4.182002 14 6 0 -1.352207 8.341255 4.377536 15 6 0 -1.363531 7.116937 3.455190 16 6 0 -1.474792 7.893208 5.807156 17 6 0 -2.183717 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979991 4.694072 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114972 6.362656 10.059544 22 6 0 0.815627 5.789171 10.909373 23 6 0 2.015260 5.284078 10.388635 24 6 0 2.268868 5.361870 9.013068 25 6 0 1.328580 5.934703 8.171802 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182928 9.292711 1.975279 28 6 0 1.296072 9.724358 0.662989 29 6 0 0.330581 10.509360 0.053113 30 6 0 -0.787955 10.870532 0.796548 31 6 0 -0.899098 10.438701 2.107759 32 1 0 3.996885 11.854837 6.094982 33 1 0 0.828041 12.596914 3.501733 34 1 0 0.904313 7.985724 5.327958 35 1 0 -2.211717 8.974562 4.140770 36 1 0 -2.733749 7.069975 8.956133 37 1 0 -1.028754 6.770083 10.479518 38 1 0 0.624113 5.737095 11.975691 39 1 0 3.197483 4.971157 8.610939 40 1 0 1.519653 5.988900 7.105915 41 1 0 1.957308 8.680206 2.419940 42 1 0 0.453416 10.828091 -0.975813 43 1 0 -1.575995 11.482670 0.371982 44 1 0 -0.940593 11.085152 4.835921 45 1 0 -0.253851 10.109005 6.146637 46 1 0 -0.481157 6.499085 3.637251 47 1 0 -2.256669 6.513190 3.635039 48 1 0 -1.363545 7.424947 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912913 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439563 3.884172 5.596074 2.841721 0.000000 6 N 5.924573 5.184262 6.195294 3.083098 1.348469 7 N 7.625221 5.329488 5.637043 4.488342 2.190217 8 N 2.553774 5.260561 7.404808 2.760862 4.371715 9 N 9.343261 12.684794 13.144410 9.009736 10.158733 10 C 7.206047 5.845267 6.167895 4.057594 2.080651 11 C 6.591844 4.021885 5.238938 3.800828 1.344810 12 C 4.083764 3.010825 5.824291 2.419702 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712795 3.807188 5.595720 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331297 9.521315 4.976121 5.916611 18 C 2.540814 6.345488 8.773195 4.072117 5.333788 19 C 8.183771 11.568648 12.244539 7.975556 9.159455 20 C 3.979953 7.629226 9.471606 4.749109 6.043875 21 C 4.695789 8.720680 10.828832 6.073225 7.042181 22 C 6.069738 9.945694 11.625133 6.959506 7.950897 23 C 6.759701 10.211073 11.205368 6.762101 7.992370 24 C 6.292597 9.302085 9.900040 5.603875 7.127871 25 C 4.977781 7.982738 8.962378 4.465708 6.104551 26 C 5.259926 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587694 4.076046 1.342557 4.032126 4.672515 29 C 7.833788 3.615124 2.350454 4.944658 5.146138 30 C 6.920194 2.342378 3.607361 4.795110 4.708987 31 C 5.599933 1.353007 4.065834 3.683851 3.679080 32 H 7.991430 6.920438 6.814191 4.782425 3.122707 33 H 6.776741 3.415742 5.039162 4.289008 2.135163 34 H 4.102362 4.776291 5.736519 0.976913 3.230746 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241666 10.601077 6.039941 6.840435 37 H 4.419720 8.732387 11.359598 6.576960 7.296783 38 H 6.766782 10.808859 12.674539 7.981875 8.802076 39 H 7.118224 9.741445 9.737808 5.790592 7.452517 40 H 4.921522 7.361546 7.951058 3.614028 5.602477 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115121 43 H 7.361157 2.554501 4.507395 5.764526 5.439579 44 H 4.149038 2.310303 6.145749 3.358953 2.072496 45 H 3.492317 3.839084 6.765769 2.721348 2.042557 46 H 4.205340 4.649290 5.472435 2.619522 5.173625 47 H 3.462983 4.387733 6.570564 3.938628 5.954221 48 H 4.608692 3.469750 4.877634 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435519 6.424537 0.000000 9 N 9.170183 11.255081 7.627726 0.000000 10 C 1.320773 1.357193 5.728235 9.941760 0.000000 11 C 2.201628 1.321097 5.659488 11.329799 2.085210 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295077 4.407253 2.966600 10.004534 4.286284 14 C 4.605037 5.890388 2.475974 10.045154 5.722380 15 C 5.733294 6.923218 3.169512 10.357363 6.774982 16 C 4.705472 6.423627 1.304161 8.888376 5.976510 17 C 6.020394 8.031607 2.305366 7.756215 7.336379 18 C 5.232965 7.358984 1.377499 6.858757 6.538030 19 C 8.236748 10.379967 6.482612 1.162374 9.093445 20 C 5.620838 7.858195 2.461103 5.390008 6.842577 21 C 6.536823 8.789882 3.730626 4.829831 7.715245 22 C 7.260540 9.511161 4.874976 3.508204 8.330760 23 C 7.182167 9.390780 5.085882 2.591264 8.158211 24 C 6.356313 8.521735 4.248217 3.509324 7.333465 25 C 5.523154 7.716541 2.867581 4.831462 6.634477 26 C 4.024331 4.365369 4.423074 11.339432 4.652794 27 C 4.398171 4.471405 5.180077 11.507108 4.775491 28 C 5.483717 5.047999 6.529369 12.820886 5.623630 29 C 6.175312 5.506981 7.203679 13.910735 6.298103 30 C 5.915774 5.416884 6.684520 13.782178 6.205051 31 C 4.908989 4.866016 5.359353 12.562636 5.432093 32 H 2.100039 2.150098 6.347634 9.643281 1.081838 33 H 3.230380 2.148552 6.153838 12.274447 3.145358 34 H 3.243617 5.022903 1.912374 8.158650 4.380873 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889749 8.921488 3.349247 7.712521 8.190134 37 H 6.907896 9.116498 4.071842 5.633649 8.111489 38 H 8.093448 10.325549 5.833744 3.490123 9.132546 39 H 6.614124 8.664899 4.888204 3.492588 7.469783 40 H 5.108820 7.195004 2.520202 5.646024 6.196383 41 H 4.187985 4.537502 4.923210 10.699312 4.577851 42 H 7.122976 6.232863 8.277094 14.912510 7.123495 43 H 6.712337 6.088893 7.445593 14.694865 6.974670 44 H 3.258281 3.957380 4.081749 10.967680 4.116032 45 H 2.516949 4.185358 2.759491 9.211191 3.746535 46 H 5.632344 6.953070 2.986133 9.629652 6.658039 47 H 6.632448 7.913468 3.468438 10.538475 7.736458 48 H 6.078355 6.931870 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377468 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881587 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205938 4.782496 4.812229 3.912268 4.669655 18 C 6.666152 4.379545 4.264950 3.667700 4.343324 19 C 10.368320 8.960324 8.921262 8.914421 9.256569 20 C 7.381184 5.359473 5.277397 4.930074 5.474199 21 C 8.374791 6.405173 6.524085 6.142542 6.763530 22 C 9.253510 7.483951 7.589942 7.340131 7.878867 23 C 9.250490 7.671626 7.622058 7.537870 7.927690 24 C 8.360704 6.825216 6.589777 6.593715 6.867649 25 C 7.383558 5.626603 5.334360 5.232070 5.558018 26 C 3.298784 2.514297 1.523581 2.534667 2.995186 27 C 3.717955 3.581827 2.532475 3.619809 3.661773 28 C 4.380908 4.722031 3.806855 4.766993 4.654946 29 C 4.687506 5.081115 4.350621 5.121825 5.094377 30 C 4.356185 4.392498 3.848308 4.420306 4.635638 31 C 3.665463 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211915 6.626286 7.625632 33 H 1.081173 2.856941 3.581293 4.861188 5.902144 34 H 4.384367 2.658529 1.921933 2.474185 3.066785 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124985 5.740449 5.871526 4.948571 5.669222 37 H 8.621308 6.561087 6.817588 6.309309 7.040850 38 H 10.093640 8.347053 8.552869 8.271605 8.857406 39 H 8.607020 7.280612 6.930209 7.069579 7.210338 40 H 6.829464 5.136051 4.615335 4.607082 4.786754 41 H 4.007849 3.822479 2.724038 3.860047 3.813597 42 H 5.519769 6.129056 5.434472 6.172761 6.058691 43 H 5.004192 5.073351 4.697584 5.095393 5.348918 44 H 2.722159 1.091281 2.188260 2.812208 4.222798 45 H 3.300486 1.091433 2.176446 2.731492 4.174656 46 H 6.063069 4.218964 2.781842 2.168027 1.092461 47 H 6.834326 4.707805 3.511238 2.170524 1.092955 48 H 5.862251 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227634 0.000000 21 C 4.719588 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798744 24 C 5.540807 4.942047 3.762360 2.451474 2.423657 25 C 4.157666 3.762230 2.485145 3.717011 1.401678 26 C 3.860751 6.240825 5.750403 10.284734 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742905 29 C 6.573631 8.983750 8.546845 12.902635 9.541017 30 C 5.868764 8.213547 7.959215 12.722954 9.089299 31 C 4.527305 6.851781 6.606902 11.482586 7.761150 32 H 6.761405 7.935462 7.048829 8.888734 7.142689 33 H 5.722138 7.618941 7.213450 11.283123 8.076523 34 H 2.428648 4.176598 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826109 2.738009 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673442 3.406809 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033083 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752880 6.897269 42 H 7.638074 10.050684 9.623495 13.920342 10.611524 43 H 6.514260 8.774736 8.661642 13.617504 9.866466 44 H 3.378931 5.135183 5.003132 9.874840 6.123335 45 H 2.552588 3.919482 3.531075 8.120778 4.475380 46 H 2.763941 4.792925 4.183514 8.565962 5.078977 47 H 2.689586 4.480682 4.392893 9.428871 5.578475 48 H 3.434301 5.703898 5.399618 10.234304 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031550 9.072265 9.025011 7.915843 6.705366 27 C 8.696270 9.603527 9.356628 8.133957 7.049420 28 C 10.079055 10.986579 10.715481 9.471086 8.410994 29 C 10.840772 11.847946 11.703193 10.513535 9.372118 30 C 10.323612 11.430702 11.448783 10.353779 9.123404 31 C 8.969943 10.100832 10.180203 9.137479 7.875351 32 H 7.923962 8.372041 8.095503 7.325292 6.817700 33 H 9.097259 10.060747 10.115161 9.208510 8.151389 34 H 5.105017 5.998742 5.843248 4.725109 3.531875 35 H 6.800756 8.070038 8.397787 7.540986 6.166333 36 H 2.928448 4.248962 5.272056 5.286496 4.290283 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040575 8.662399 7.387677 6.404452 42 H 11.918149 12.914315 12.740727 11.530533 10.411052 43 H 11.054320 12.213614 12.314747 11.265679 10.002683 44 H 7.090124 8.247335 8.556995 7.778506 6.542505 45 H 5.418972 6.518313 6.813467 6.092276 4.902058 46 H 6.434171 7.420875 7.299968 6.144535 4.914858 47 H 6.773757 7.929636 8.085243 7.122444 5.811271 48 H 7.826411 8.928561 8.928056 7.816277 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623578 5.608458 6.429610 7.194183 7.206730 33 H 3.141608 3.657016 4.065600 4.061813 3.593031 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294926 8.307421 9.594866 10.024134 9.209190 37 H 8.336194 9.142061 10.511746 11.159745 10.518155 38 H 10.051622 10.628401 12.013619 12.845565 12.382219 39 H 8.137913 8.171061 9.454005 10.589013 10.571237 40 H 5.884090 6.111626 7.450835 8.461115 8.304427 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321332 3.651804 4.733621 5.439418 5.222382 47 H 4.004460 4.723491 5.636191 5.957637 5.403757 48 H 2.662980 3.187355 3.924481 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471015 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012221 4.960240 0.000000 35 H 2.828393 7.117701 4.771785 3.478054 0.000000 36 H 7.849490 8.739710 8.543061 5.218980 5.204583 37 H 9.141221 8.386652 9.278423 5.634989 6.814606 38 H 11.036365 9.131544 10.904433 7.023332 8.939189 39 H 9.432251 7.372526 9.480000 5.012405 8.078930 40 H 7.115662 6.447316 7.558723 2.743553 5.624000 41 H 3.368800 5.267266 4.217359 3.169807 4.519809 42 H 3.389592 7.975370 4.828820 6.929638 6.059532 43 H 2.135645 7.996763 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682079 3.640361 2.559996 45 H 4.103362 4.595580 3.788891 2.553409 3.023856 46 H 4.246715 7.401175 6.238260 2.643504 3.062083 47 H 4.425519 8.584372 6.822383 3.876356 2.513193 48 H 3.063955 7.871545 5.722874 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306002 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301088 4.958710 4.304702 0.000000 40 H 4.762715 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804654 10.087205 7.322810 5.421534 42 H 11.087155 12.242911 13.917213 11.564575 9.479924 43 H 9.721107 11.165582 13.133855 11.535437 9.225529 44 H 6.026044 7.104772 9.056839 8.291886 6.097333 45 H 4.824818 5.524739 7.339093 6.661980 4.587025 46 H 5.804360 6.869492 8.445818 6.372168 4.036726 47 H 5.371374 6.958495 8.858200 7.542229 5.155818 48 H 6.700592 8.106205 9.917879 8.081835 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982106 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490738 6.394847 6.057785 4.762342 4.402296 47 H 4.891833 6.871891 5.983861 4.906833 4.821752 48 H 3.550199 5.130735 4.544284 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828687956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000029 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2817 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2122 320. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000015 0.000000205 0.000000016 2 9 0.000000278 0.000000805 0.000000477 3 9 -0.000000001 0.000000736 0.000000093 4 8 0.000000016 0.000000107 -0.000000083 5 7 0.000000401 -0.000000159 0.000000589 6 7 0.000000217 -0.000000182 0.000000401 7 7 0.000000746 -0.000000134 0.000000724 8 7 -0.000000113 -0.000000068 -0.000000260 9 7 -0.000000478 -0.000001667 -0.000000926 10 6 0.000000411 -0.000000430 0.000000498 11 6 0.000000398 0.000000001 0.000000685 12 6 0.000000292 0.000000154 0.000000330 13 6 0.000000011 0.000000342 0.000000079 14 6 -0.000000048 0.000000359 -0.000000021 15 6 -0.000000240 0.000000640 -0.000000210 16 6 -0.000000126 0.000000182 0.000000022 17 6 -0.000000154 -0.000000128 -0.000000156 18 6 -0.000000129 -0.000000228 -0.000000320 19 6 -0.000000273 -0.000001488 -0.000000667 20 6 -0.000000191 -0.000000581 -0.000000430 21 6 -0.000000201 -0.000000802 -0.000000343 22 6 -0.000000323 -0.000001066 -0.000000515 23 6 -0.000000316 -0.000001162 -0.000000665 24 6 -0.000000327 -0.000000910 -0.000000655 25 6 -0.000000319 -0.000000599 -0.000000547 26 6 0.000000078 0.000000528 0.000000207 27 6 -0.000000000 0.000000534 0.000000152 28 6 0.000000030 0.000000773 0.000000195 29 6 0.000000168 0.000000998 0.000000363 30 6 0.000000188 0.000001025 0.000000503 31 6 0.000000170 0.000000785 0.000000389 32 1 0.000000464 -0.000000614 0.000000526 33 1 0.000000487 0.000000332 0.000000697 34 1 -0.000000090 -0.000000111 -0.000000013 35 1 0.000000037 0.000000602 0.000000147 36 1 -0.000000148 -0.000000230 -0.000000206 37 1 -0.000000128 -0.000000782 -0.000000293 38 1 -0.000000239 -0.000001273 -0.000000522 39 1 -0.000000395 -0.000000965 -0.000000740 40 1 -0.000000290 -0.000000460 -0.000000490 41 1 -0.000000057 0.000000342 -0.000000009 42 1 0.000000158 0.000001186 0.000000421 43 1 0.000000286 0.000001213 0.000000585 44 1 0.000000334 0.000000304 0.000000544 45 1 0.000000264 -0.000000064 0.000000271 46 1 -0.000000322 0.000000456 -0.000000359 47 1 -0.000000316 0.000000694 -0.000000316 48 1 -0.000000224 0.000000802 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000040 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -3.87D-11 DEPred=-1.48D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00191 0.00309 0.00327 0.00408 0.00754 Eigenvalues --- 0.00949 0.00957 0.01074 0.01409 0.01646 Eigenvalues --- 0.01806 0.01920 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02185 0.02192 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02265 0.02277 0.02295 0.02405 Eigenvalues --- 0.02454 0.02500 0.03190 0.04574 0.04742 Eigenvalues --- 0.04884 0.05044 0.05475 0.05545 0.05595 Eigenvalues --- 0.05762 0.05950 0.06596 0.06727 0.07258 Eigenvalues --- 0.07417 0.08532 0.08596 0.09803 0.12746 Eigenvalues --- 0.15054 0.15492 0.15737 0.15902 0.15951 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16051 0.16158 0.16951 0.18329 Eigenvalues --- 0.18989 0.19439 0.20722 0.21909 0.22129 Eigenvalues --- 0.22222 0.22926 0.23121 0.23498 0.23882 Eigenvalues --- 0.24346 0.24588 0.24848 0.24919 0.25038 Eigenvalues --- 0.25164 0.25340 0.25756 0.26310 0.26832 Eigenvalues --- 0.27578 0.28890 0.29547 0.29887 0.30747 Eigenvalues --- 0.32455 0.33368 0.34458 0.34507 0.34536 Eigenvalues --- 0.34668 0.34691 0.34816 0.35233 0.35354 Eigenvalues --- 0.35419 0.35446 0.35485 0.35496 0.35537 Eigenvalues --- 0.35667 0.35971 0.35998 0.36471 0.36858 Eigenvalues --- 0.39870 0.40732 0.41049 0.41982 0.42448 Eigenvalues --- 0.42970 0.44304 0.45503 0.45842 0.46749 Eigenvalues --- 0.46807 0.46982 0.47472 0.47699 0.47987 Eigenvalues --- 0.48110 0.48545 0.49148 0.51018 0.51918 Eigenvalues --- 0.52503 0.53967 0.54378 0.56643 0.59602 Eigenvalues --- 0.62724 0.68190 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.55301814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91257599D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 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0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 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0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000028 0.000004 NO Predicted change in Energy=-1.653764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813151 2.800567 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092207 6 7 0 2.117569 10.929024 5.949319 7 7 0 2.699240 12.613261 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764183 4.213635 11.972955 10 6 0 3.042220 11.800591 5.588999 11 6 0 1.476798 12.202158 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474794 7.893217 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114991 6.362613 10.059539 22 6 0 0.815610 5.789129 10.909366 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268892 5.361920 9.013073 25 6 0 1.328601 5.934751 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292705 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996884 11.854826 6.095012 33 1 0 0.828088 12.596883 3.501700 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028792 6.770000 10.479511 38 1 0 0.624079 5.737017 11.975680 39 1 0 3.197524 4.971243 8.610947 40 1 0 1.519690 5.988982 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975820 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253854 10.109017 6.146633 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256678 6.513199 3.635048 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841713 0.000000 6 N 5.924567 5.184269 6.195325 3.083105 1.348469 7 N 7.625229 5.329503 5.637040 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009734 10.158725 10 C 7.206044 5.845279 6.167920 4.057589 2.080651 11 C 6.591857 4.021898 5.238921 3.800805 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244534 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749108 6.043874 21 C 4.695788 8.720699 10.828842 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959518 7.950921 23 C 6.759702 10.211076 11.205363 6.762100 7.992365 24 C 6.292599 9.302075 9.900022 5.603859 7.127834 25 C 4.977784 7.982727 8.962360 4.465690 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599936 1.353007 4.065834 3.683851 3.679088 32 H 7.991422 6.920451 6.814228 4.782424 3.122707 33 H 6.776763 3.415756 5.039116 4.288977 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241672 10.601075 6.039942 6.840442 37 H 4.419718 8.732419 11.359620 6.576985 7.296841 38 H 6.766780 10.808883 12.674554 7.981894 8.802118 39 H 7.118227 9.741424 9.737778 5.790565 7.452457 40 H 4.921527 7.361521 7.951025 3.613988 5.602405 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255052 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941732 0.000000 11 C 2.201628 1.321097 5.659480 11.329782 2.085211 12 C 2.430539 3.599551 3.369463 10.036997 3.469098 13 C 3.295084 4.407247 2.966600 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020386 8.031611 2.305366 7.756217 7.336373 18 C 5.232956 7.358978 1.377499 6.858758 6.538018 19 C 8.236734 10.379940 6.482613 1.162374 9.093419 20 C 5.620828 7.858182 2.461103 5.390008 6.842561 21 C 6.536845 8.789908 3.730630 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182154 9.390757 5.085882 2.591264 8.158187 24 C 6.356267 8.521673 4.248214 3.509325 7.333403 25 C 5.523105 7.716481 2.867576 4.831462 6.634416 26 C 4.024348 4.365370 4.423074 11.339432 4.652807 27 C 4.398196 4.471400 5.180075 11.507105 4.775509 28 C 5.483745 5.048000 6.529367 12.820883 5.623653 29 C 6.175337 5.506990 7.203678 13.910733 6.298128 30 C 5.915794 5.416898 6.684520 13.782178 6.205073 31 C 4.909004 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347618 9.643245 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243618 5.022883 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889740 8.921495 3.349247 7.712525 8.190128 37 H 6.907945 9.116559 4.071850 5.633648 8.111541 38 H 8.093483 10.325590 5.833749 3.490123 9.132581 39 H 6.614054 8.664804 4.888199 3.492589 7.469690 40 H 5.108738 7.194906 2.520193 5.646024 6.196286 41 H 4.188011 4.537489 4.923207 10.699308 4.577865 42 H 7.123003 6.232875 8.277093 14.912507 7.123523 43 H 6.712354 6.088912 7.445594 14.694865 6.974692 44 H 3.258277 3.957386 4.081758 10.967688 4.116032 45 H 2.516941 4.185358 2.759495 9.211199 3.746530 46 H 5.632351 6.953056 2.986135 9.629655 6.658038 47 H 6.632450 7.913462 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379553 4.264953 3.667700 4.343322 19 C 10.368305 8.960328 8.921263 8.914421 9.256571 20 C 7.381180 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405205 6.524103 6.142547 6.763524 22 C 9.253533 7.483978 7.589957 7.340135 7.878862 23 C 9.250478 7.671631 7.622060 7.537870 7.927691 24 C 8.360656 6.825199 6.589764 6.593712 6.867655 25 C 7.383510 5.626582 5.334345 5.232067 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625635 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384348 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621372 6.561141 6.817617 6.309319 7.040841 38 H 10.093684 8.347094 8.552890 8.271611 8.857398 39 H 8.606942 7.280577 6.930185 7.069572 7.210348 40 H 6.829380 5.136005 4.615303 4.607074 4.786769 41 H 4.007825 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004202 5.073350 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168027 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935449 7.048812 8.888699 7.142667 33 H 5.722140 7.618959 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378941 5.135202 5.003146 9.874848 6.123347 45 H 2.552588 3.919492 3.531085 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915829 6.705350 27 C 8.696282 9.603537 9.356625 8.133941 7.049403 28 C 10.079067 10.986589 10.715478 9.471070 8.410977 29 C 10.840786 11.847958 11.703192 10.513519 9.372103 30 C 10.323627 11.430715 11.448783 10.353766 9.123390 31 C 8.969960 10.100846 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095472 7.325221 6.817631 33 H 9.097295 10.060775 10.115152 9.208466 8.151345 34 H 5.105030 5.998752 5.843248 4.725096 3.531857 35 H 6.800762 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040584 8.662395 7.387659 6.404433 42 H 11.918162 12.914327 12.740725 11.530517 10.411037 43 H 11.054336 12.213629 12.314748 11.265667 10.002671 44 H 7.090161 8.247367 8.557004 7.778493 6.542490 45 H 5.419009 6.518344 6.813476 6.092262 4.902039 46 H 6.434164 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929624 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429643 7.194216 7.206757 33 H 3.141584 3.656976 4.065560 4.061786 3.593019 34 H 3.193582 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336222 9.142085 10.511771 11.159771 10.518184 38 H 10.051642 10.628419 12.013637 12.845584 12.382241 39 H 8.137887 8.171033 9.453976 10.588987 10.571213 40 H 5.884058 6.111592 7.450803 8.461085 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957633 5.403754 48 H 2.662978 3.187352 3.924477 4.233582 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960217 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849493 8.739696 8.543084 5.218980 5.204583 37 H 9.141251 8.386698 9.278492 5.635012 6.814618 38 H 11.036387 9.131574 10.904482 7.023349 8.939197 39 H 9.432228 7.372422 9.479927 5.012382 8.078922 40 H 7.115634 6.447213 7.558645 2.743513 5.623992 41 H 3.368800 5.267289 4.217315 3.169806 4.519809 42 H 3.389592 7.975406 4.828793 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553411 3.023849 46 H 4.246711 7.401176 6.238236 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063951 7.871554 5.722856 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322780 5.421498 42 H 11.087156 12.242937 13.917232 11.564548 9.479895 43 H 9.721111 11.165612 13.133878 11.535414 9.225504 44 H 6.026063 7.104831 9.056884 8.291857 6.097295 45 H 4.824829 5.524798 7.339137 6.661949 4.586980 46 H 5.804355 6.869481 8.445809 6.372183 4.036747 47 H 5.371364 6.958472 8.858181 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830143910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000030 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3146 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1219 607. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000127 0.000000205 -0.000000016 2 9 0.000000248 0.000000810 0.000000462 3 9 -0.000000016 0.000000754 0.000000097 4 8 -0.000000034 0.000000086 -0.000000180 5 7 0.000000327 0.000000082 0.000000371 6 7 0.000000434 -0.000000368 0.000000514 7 7 0.000000347 -0.000000117 0.000000587 8 7 -0.000000242 -0.000000040 -0.000000199 9 7 -0.000000447 -0.000001661 -0.000000905 10 6 0.000000449 -0.000000535 0.000000585 11 6 0.000000483 0.000000083 0.000000721 12 6 0.000000348 0.000000031 0.000000332 13 6 0.000000134 0.000000401 0.000000167 14 6 -0.000000044 0.000000378 0.000000013 15 6 -0.000000246 0.000000592 -0.000000201 16 6 0.000000008 0.000000177 -0.000000107 17 6 -0.000000054 -0.000000073 -0.000000250 18 6 -0.000000129 -0.000000374 -0.000000099 19 6 -0.000000370 -0.000001488 -0.000000756 20 6 -0.000000227 -0.000000544 -0.000000374 21 6 -0.000000178 -0.000000783 -0.000000497 22 6 -0.000000141 -0.000001103 -0.000000563 23 6 -0.000000399 -0.000001102 -0.000000620 24 6 -0.000000425 -0.000000905 -0.000000665 25 6 -0.000000264 -0.000000679 -0.000000452 26 6 0.000000134 0.000000531 0.000000208 27 6 0.000000052 0.000000515 0.000000109 28 6 0.000000011 0.000000755 0.000000237 29 6 0.000000169 0.000001021 0.000000345 30 6 0.000000214 0.000001017 0.000000470 31 6 0.000000120 0.000000840 0.000000361 32 1 0.000000498 -0.000000606 0.000000541 33 1 0.000000548 0.000000290 0.000000798 34 1 -0.000000106 -0.000000091 0.000000008 35 1 0.000000031 0.000000612 0.000000145 36 1 -0.000000085 -0.000000254 -0.000000166 37 1 -0.000000127 -0.000000723 -0.000000290 38 1 -0.000000217 -0.000001250 -0.000000524 39 1 -0.000000415 -0.000000989 -0.000000711 40 1 -0.000000322 -0.000000476 -0.000000510 41 1 -0.000000063 0.000000358 -0.000000006 42 1 0.000000166 0.000001178 0.000000434 43 1 0.000000275 0.000001211 0.000000602 44 1 0.000000341 0.000000287 0.000000472 45 1 0.000000207 -0.000000005 0.000000358 46 1 -0.000000319 0.000000466 -0.000000362 47 1 -0.000000328 0.000000683 -0.000000320 48 1 -0.000000220 0.000000806 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001661 RMS 0.000000509 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 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= -3.09D-11 DEPred=-1.65D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00194 0.00295 0.00326 0.00406 0.00761 Eigenvalues --- 0.00948 0.00961 0.01077 0.01407 0.01647 Eigenvalues --- 0.01806 0.01920 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02185 0.02192 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02265 0.02277 0.02295 0.02409 Eigenvalues --- 0.02453 0.02500 0.03196 0.04574 0.04746 Eigenvalues --- 0.04911 0.05042 0.05475 0.05544 0.05598 Eigenvalues --- 0.05747 0.05961 0.06616 0.06729 0.07257 Eigenvalues --- 0.07421 0.08535 0.08604 0.09809 0.12741 Eigenvalues --- 0.15022 0.15494 0.15775 0.15901 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16052 0.16159 0.16948 0.18360 Eigenvalues --- 0.18999 0.19442 0.20724 0.21922 0.22196 Eigenvalues --- 0.22228 0.22935 0.23124 0.23503 0.23879 Eigenvalues --- 0.24342 0.24584 0.24846 0.24922 0.25040 Eigenvalues --- 0.25163 0.25339 0.25755 0.26337 0.26809 Eigenvalues --- 0.27565 0.28889 0.29548 0.29874 0.30740 Eigenvalues --- 0.32448 0.33364 0.34458 0.34506 0.34538 Eigenvalues --- 0.34673 0.34695 0.34816 0.35233 0.35355 Eigenvalues --- 0.35419 0.35444 0.35485 0.35496 0.35538 Eigenvalues --- 0.35667 0.35970 0.35993 0.36473 0.36875 Eigenvalues --- 0.39869 0.40743 0.41076 0.41986 0.42449 Eigenvalues --- 0.42970 0.44321 0.45504 0.45908 0.46742 Eigenvalues --- 0.46802 0.46980 0.47466 0.47690 0.48041 Eigenvalues --- 0.48118 0.48540 0.49154 0.51062 0.51914 Eigenvalues --- 0.52516 0.53972 0.54385 0.56632 0.59608 Eigenvalues --- 0.62705 0.68222 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.95807351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93896719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 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0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 -3.13508 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.805718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382602 9.366917 -0.039967 4 8 0 1.081473 8.427446 4.474813 5 7 0 1.112726 11.201110 5.092208 6 7 0 2.117575 10.929020 5.949305 7 7 0 2.699219 12.613281 4.557544 8 7 0 -0.488849 7.381084 6.490148 9 7 0 3.764178 4.213630 11.972958 10 6 0 3.042217 11.800598 5.588986 11 6 0 1.476776 12.202173 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193676 4.182002 14 6 0 -1.352209 8.341257 4.377538 15 6 0 -1.363534 7.116940 3.455191 16 6 0 -1.474793 7.893211 5.807157 17 6 0 -2.183718 7.277526 8.049445 18 6 0 -0.864189 7.032600 7.768890 19 6 0 2.979993 4.694074 11.262084 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114978 6.362642 10.059543 22 6 0 0.815621 5.789158 10.909371 23 6 0 2.015261 5.284080 10.388635 24 6 0 2.268876 5.361886 9.013070 25 6 0 1.328586 5.934718 8.171804 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292709 1.975278 28 6 0 1.296069 9.724355 0.662987 29 6 0 0.330578 10.509357 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996886 11.854833 6.094990 33 1 0 0.828055 12.596905 3.501724 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974565 4.140772 36 1 0 -2.733750 7.069974 8.956133 37 1 0 -1.028766 6.770056 10.479516 38 1 0 0.624102 5.737070 11.975688 39 1 0 3.197496 4.971185 8.610941 40 1 0 1.519665 5.988927 7.105918 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453413 10.828087 -0.975815 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940591 11.085156 4.835919 45 1 0 -0.253851 10.109009 6.146636 46 1 0 -0.481160 6.499087 3.637252 47 1 0 -2.256672 6.513193 3.635042 48 1 0 -1.363549 7.424949 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439565 3.884175 5.596076 2.841719 0.000000 6 N 5.924572 5.184264 6.195303 3.083100 1.348469 7 N 7.625224 5.329492 5.637041 4.488336 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371713 9 N 9.343261 12.684794 13.144409 9.009735 10.158730 10 C 7.206046 5.845270 6.167902 4.057592 2.080651 11 C 6.591848 4.021889 5.238933 3.800821 1.344810 12 C 4.083767 3.010825 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712793 3.807187 5.595718 2.955523 5.048974 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976121 5.916613 18 C 2.540814 6.345489 8.773194 4.072117 5.333788 19 C 8.183771 11.568649 12.244537 7.975556 9.159452 20 C 3.979953 7.629227 9.471605 4.749108 6.043874 21 C 4.695788 8.720686 10.828835 6.073229 7.042190 22 C 6.069738 9.945698 11.625136 6.959509 7.950904 23 C 6.759701 10.211073 11.205366 6.762100 7.992368 24 C 6.292597 9.302081 9.900034 5.603869 7.127859 25 C 4.977782 7.982734 8.962372 4.465702 6.104538 26 C 5.259926 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708990 31 C 5.599934 1.353007 4.065834 3.683851 3.679083 32 H 7.991429 6.920442 6.814201 4.782425 3.122707 33 H 6.776748 3.415747 5.039148 4.288999 2.135163 34 H 4.102361 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241668 10.601077 6.039941 6.840438 37 H 4.419719 8.732397 11.359605 6.576968 7.296802 38 H 6.766781 10.808866 12.674544 7.981881 8.802089 39 H 7.118225 9.741438 9.737799 5.790583 7.452497 40 H 4.921524 7.361537 7.951047 3.614015 5.602453 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115124 43 H 7.361159 2.554501 4.507395 5.764526 5.439582 44 H 4.149043 2.310303 6.145748 3.358953 2.072496 45 H 3.492319 3.839083 6.765770 2.721349 2.042557 46 H 4.205339 4.649289 5.472433 2.619523 5.173624 47 H 3.462980 4.387733 6.570562 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435516 6.424533 0.000000 9 N 9.170177 11.255072 7.627726 0.000000 10 C 1.320773 1.357194 5.728230 9.941751 0.000000 11 C 2.201628 1.321097 5.659485 11.329793 2.085211 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890387 2.475974 10.045154 5.722379 15 C 5.733296 6.923215 3.169512 10.357364 6.774982 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031608 2.305366 7.756215 7.336378 18 C 5.232962 7.358983 1.377499 6.858757 6.538027 19 C 8.236743 10.379958 6.482612 1.162374 9.093437 20 C 5.620835 7.858191 2.461103 5.390008 6.842572 21 C 6.536830 8.789891 3.730627 4.829831 7.715252 22 C 7.260545 9.511167 4.874977 3.508204 8.330764 23 C 7.182163 9.390772 5.085882 2.591265 8.158203 24 C 6.356298 8.521715 4.248216 3.509324 7.333445 25 C 5.523138 7.716522 2.867579 4.831462 6.634457 26 C 4.024336 4.365369 4.423074 11.339432 4.652798 27 C 4.398178 4.471402 5.180076 11.507107 4.775495 28 C 5.483725 5.047999 6.529369 12.820885 5.623636 29 C 6.175319 5.506983 7.203679 13.910734 6.298110 30 C 5.915780 5.416888 6.684520 13.782178 6.205057 31 C 4.908993 4.866019 5.359353 12.562636 5.432097 32 H 2.100039 2.150098 6.347629 9.643269 1.081838 33 H 3.230380 2.148552 6.153836 12.274442 3.145358 34 H 3.243617 5.022897 1.912374 8.158649 4.380870 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889747 8.921491 3.349247 7.712522 8.190133 37 H 6.907912 9.116518 4.071845 5.633649 8.111506 38 H 8.093460 10.325562 5.833745 3.490123 9.132557 39 H 6.614101 8.664868 4.888202 3.492588 7.469753 40 H 5.108793 7.194973 2.520199 5.646024 6.196351 41 H 4.187992 4.537497 4.923209 10.699310 4.577854 42 H 7.122984 6.232866 8.277094 14.912509 7.123503 43 H 6.712342 6.088898 7.445593 14.694865 6.974676 44 H 3.258279 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953065 2.986134 9.629653 6.658038 47 H 6.632449 7.913466 3.468438 10.538475 7.736457 48 H 6.078358 6.931868 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205941 4.782500 4.812230 3.912268 4.669653 18 C 6.666152 4.379548 4.264951 3.667700 4.343324 19 C 10.368315 8.960325 8.921262 8.914421 9.256570 20 C 7.381182 5.359474 5.277397 4.930074 5.474199 21 C 8.374801 6.405183 6.524091 6.142543 6.763528 22 C 9.253517 7.483959 7.589947 7.340132 7.878865 23 C 9.250486 7.671627 7.622058 7.537870 7.927691 24 C 8.360688 6.825210 6.589772 6.593714 6.867651 25 C 7.383543 5.626595 5.334355 5.232069 5.558021 26 C 3.298781 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581288 4.861187 5.902139 34 H 4.384361 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124990 5.740453 5.871527 4.948571 5.669221 37 H 8.621328 6.561104 6.817597 6.309312 7.040847 38 H 10.093654 8.347066 8.552875 8.271607 8.857403 39 H 8.606995 7.280600 6.930201 7.069577 7.210341 40 H 6.829437 5.136035 4.615325 4.607079 4.786759 41 H 4.007841 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172760 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284734 6.757687 27 C 4.868815 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541017 30 C 5.868765 8.213548 7.959215 12.722953 9.089299 31 C 4.527305 6.851782 6.606902 11.482586 7.761150 32 H 6.761403 7.935458 7.048824 8.888723 7.142682 33 H 5.722138 7.618946 7.213452 11.283118 8.076522 34 H 2.428647 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728279 4.581732 2.162463 38 H 6.863313 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591613 2.151519 41 H 4.885888 7.127897 6.267911 9.752879 6.897268 42 H 7.638074 10.050685 9.623495 13.920341 10.611524 43 H 6.514261 8.774737 8.661643 13.617504 9.866466 44 H 3.378934 5.135189 5.003136 9.874842 6.123338 45 H 2.552588 3.919485 3.531078 8.120780 4.475383 46 H 2.763942 4.792924 4.183513 8.565963 5.078977 47 H 2.689585 4.480679 4.392892 9.428872 5.578474 48 H 3.434301 5.703897 5.399617 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072269 9.025011 7.915839 6.705360 27 C 8.696274 9.603530 9.356627 8.133951 7.049415 28 C 10.079059 10.986582 10.715480 9.471081 8.410989 29 C 10.840776 11.847950 11.703193 10.513530 9.372113 30 C 10.323616 11.430706 11.448783 10.353774 9.123400 31 C 8.969948 10.100836 10.180203 9.137474 7.875347 32 H 7.923967 8.372044 8.095494 7.325269 6.817678 33 H 9.097270 10.060756 10.115157 9.208495 8.151374 34 H 5.105021 5.998745 5.843248 4.725104 3.531869 35 H 6.800757 8.070039 8.397787 7.540985 6.166331 36 H 2.928446 4.248960 5.272057 5.286499 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247969 9.040578 8.662398 7.387671 6.404446 42 H 11.918153 12.914319 12.740726 11.530528 10.411047 43 H 11.054325 12.213619 12.314747 11.265675 10.002679 44 H 7.090135 8.247345 8.556997 7.778501 6.542500 45 H 5.418983 6.518322 6.813469 6.092271 4.902052 46 H 6.434169 7.420873 7.299969 6.144538 4.914861 47 H 6.773753 7.929633 8.085243 7.122448 5.811275 48 H 7.826409 8.928560 8.928056 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608464 6.429619 7.194192 7.206738 33 H 3.141601 3.657004 4.065588 4.061805 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336202 9.142068 10.511754 11.159753 10.518164 38 H 10.051628 10.628407 12.013624 12.845571 12.382226 39 H 8.137904 8.171052 9.453995 10.589005 10.571229 40 H 5.884079 6.111615 7.450824 8.461105 8.304418 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636190 5.957635 5.403756 48 H 2.662979 3.187354 3.924479 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012219 4.960233 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739707 8.543068 5.218979 5.204583 37 H 9.141230 8.386668 9.278444 5.634996 6.814609 38 H 11.036372 9.131555 10.904448 7.023337 8.939191 39 H 9.432243 7.372492 9.479977 5.012397 8.078927 40 H 7.115653 6.447283 7.558698 2.743539 5.623997 41 H 3.368800 5.267272 4.217346 3.169807 4.519809 42 H 3.389592 7.975380 4.828812 6.929638 6.059532 43 H 2.135645 7.996771 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682083 3.640362 2.559998 45 H 4.103362 4.595578 3.788893 2.553410 3.023854 46 H 4.246714 7.401174 6.238252 2.643505 3.062083 47 H 4.425518 8.584372 6.822380 3.876357 2.513193 48 H 3.063953 7.871547 5.722869 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305995 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762720 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804662 10.087210 7.322801 5.421523 42 H 11.087155 12.242919 13.917219 11.564566 9.479914 43 H 9.721108 11.165592 13.133862 11.535429 9.225521 44 H 6.026050 7.104790 9.056853 8.291876 6.097320 45 H 4.824822 5.524757 7.339107 6.661969 4.587010 46 H 5.804358 6.869488 8.445815 6.372173 4.036733 47 H 5.371371 6.958488 8.858193 7.542235 5.155827 48 H 6.700590 8.106203 9.917877 8.081838 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829308362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1108 585. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000013 0.000000201 0.000000020 2 9 0.000000249 0.000000818 0.000000491 3 9 -0.000000014 0.000000740 0.000000109 4 8 -0.000000006 0.000000078 -0.000000030 5 7 0.000000294 -0.000000169 0.000000555 6 7 0.000000305 -0.000000250 0.000000399 7 7 0.000000707 -0.000000199 0.000000801 8 7 -0.000000076 -0.000000081 -0.000000259 9 7 -0.000000456 -0.000001678 -0.000000903 10 6 0.000000446 -0.000000321 0.000000459 11 6 0.000000492 0.000000061 0.000000662 12 6 0.000000251 0.000000147 0.000000353 13 6 0.000000022 0.000000291 0.000000114 14 6 -0.000000050 0.000000414 -0.000000006 15 6 -0.000000243 0.000000627 -0.000000217 16 6 -0.000000116 0.000000189 -0.000000045 17 6 -0.000000173 -0.000000139 -0.000000151 18 6 -0.000000184 -0.000000226 -0.000000272 19 6 -0.000000338 -0.000001457 -0.000000734 20 6 -0.000000190 -0.000000588 -0.000000389 21 6 -0.000000206 -0.000000799 -0.000000359 22 6 -0.000000308 -0.000001072 -0.000000506 23 6 -0.000000299 -0.000001170 -0.000000642 24 6 -0.000000311 -0.000000925 -0.000000645 25 6 -0.000000313 -0.000000606 -0.000000544 26 6 0.000000073 0.000000542 0.000000216 27 6 0.000000016 0.000000535 0.000000125 28 6 0.000000035 0.000000780 0.000000182 29 6 0.000000153 0.000000995 0.000000383 30 6 0.000000216 0.000001020 0.000000468 31 6 0.000000192 0.000000785 0.000000381 32 1 0.000000434 -0.000000627 0.000000517 33 1 0.000000471 0.000000320 0.000000695 34 1 -0.000000077 -0.000000066 -0.000000097 35 1 0.000000034 0.000000599 0.000000145 36 1 -0.000000122 -0.000000223 -0.000000222 37 1 -0.000000114 -0.000000771 -0.000000296 38 1 -0.000000231 -0.000001264 -0.000000522 39 1 -0.000000399 -0.000000973 -0.000000737 40 1 -0.000000296 -0.000000463 -0.000000498 41 1 -0.000000048 0.000000339 -0.000000005 42 1 0.000000159 0.000001184 0.000000428 43 1 0.000000285 0.000001211 0.000000594 44 1 0.000000333 0.000000303 0.000000525 45 1 0.000000248 -0.000000063 0.000000295 46 1 -0.000000318 0.000000450 -0.000000356 47 1 -0.000000315 0.000000699 -0.000000312 48 1 -0.000000224 0.000000802 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001678 RMS 0.000000508 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 0.000000028 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= 7.69D-11 DEPred=-7.81D-12 R=-9.85D+00 Trust test=-9.85D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00306 0.00326 0.00407 0.00754 Eigenvalues --- 0.00949 0.00956 0.01079 0.01408 0.01647 Eigenvalues --- 0.01806 0.01920 0.02052 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02185 0.02192 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02265 0.02277 0.02295 0.02405 Eigenvalues --- 0.02453 0.02500 0.03192 0.04574 0.04744 Eigenvalues --- 0.04885 0.05044 0.05475 0.05545 0.05596 Eigenvalues --- 0.05761 0.05950 0.06602 0.06727 0.07262 Eigenvalues --- 0.07418 0.08533 0.08602 0.09805 0.12747 Eigenvalues --- 0.15049 0.15492 0.15749 0.15902 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16026 0.16052 0.16160 0.16953 0.18326 Eigenvalues --- 0.18994 0.19445 0.20736 0.21909 0.22142 Eigenvalues --- 0.22218 0.22927 0.23121 0.23500 0.23881 Eigenvalues --- 0.24346 0.24590 0.24847 0.24920 0.25039 Eigenvalues --- 0.25165 0.25342 0.25756 0.26317 0.26828 Eigenvalues --- 0.27578 0.28897 0.29549 0.29890 0.30746 Eigenvalues --- 0.32460 0.33367 0.34457 0.34506 0.34535 Eigenvalues --- 0.34664 0.34692 0.34816 0.35237 0.35354 Eigenvalues --- 0.35419 0.35444 0.35485 0.35496 0.35539 Eigenvalues --- 0.35667 0.35972 0.36001 0.36473 0.36861 Eigenvalues --- 0.39861 0.40747 0.41072 0.41993 0.42449 Eigenvalues --- 0.42970 0.44315 0.45503 0.45847 0.46740 Eigenvalues --- 0.46796 0.46980 0.47468 0.47697 0.48004 Eigenvalues --- 0.48112 0.48549 0.49143 0.51035 0.51914 Eigenvalues --- 0.52500 0.53970 0.54377 0.56641 0.59606 Eigenvalues --- 0.62741 0.68200 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.47859292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92261333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.742478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693354 2 9 0 -1.999297 10.813151 2.800567 3 9 0 2.382595 9.366905 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112731 11.201109 5.092208 6 7 0 2.117570 10.929023 5.949318 7 7 0 2.699239 12.613262 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764183 4.213635 11.972955 10 6 0 3.042220 11.800591 5.588997 11 6 0 1.476796 12.202159 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055621 9.193679 4.182002 14 6 0 -1.352212 8.341263 4.377540 15 6 0 -1.363541 7.116945 3.455194 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183719 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694079 11.262082 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114991 6.362614 10.059540 22 6 0 0.815610 5.789131 10.909367 23 6 0 2.015264 5.284083 10.388634 24 6 0 2.268891 5.361919 9.013073 25 6 0 1.328600 5.934750 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296063 9.724348 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870529 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996885 11.854825 6.095010 33 1 0 0.828085 12.596885 3.501702 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211720 8.974572 4.140776 36 1 0 -2.733752 7.069972 8.956134 37 1 0 -1.028790 6.770003 10.479511 38 1 0 0.624080 5.737020 11.975680 39 1 0 3.197523 4.971241 8.610946 40 1 0 1.519689 5.988980 7.105925 41 1 0 1.957300 8.680200 2.419937 42 1 0 0.453407 10.828078 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085165 4.835914 45 1 0 -0.253854 10.109016 6.146634 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256678 6.513199 3.635047 48 1 0 -1.363557 7.424954 2.406751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195323 3.083104 1.348469 7 N 7.625229 5.329502 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144405 9.009734 10.158724 10 C 7.206045 5.845278 6.167918 4.057589 2.080651 11 C 6.591857 4.021897 5.238921 3.800806 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244534 7.975555 9.159448 20 C 3.979954 7.629229 9.471603 4.749108 6.043873 21 C 4.695788 8.720698 10.828841 6.073238 7.042209 22 C 6.069737 9.945708 11.625141 6.959517 7.950920 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302075 9.900022 5.603859 7.127835 25 C 4.977784 7.982727 8.962360 4.465690 6.104513 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991424 6.920450 6.814225 4.782424 3.122707 33 H 6.776762 3.415756 5.039118 4.288979 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840442 37 H 4.419718 8.732418 11.359619 6.576984 7.296839 38 H 6.766780 10.808882 12.674554 7.981893 8.802116 39 H 7.118226 9.741425 9.737779 5.790565 7.452458 40 H 4.921526 7.361522 7.951026 3.613989 5.602407 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472428 2.619525 5.173623 47 H 3.462975 4.387732 6.570560 3.938629 5.954220 48 H 4.608687 3.469746 4.877631 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255053 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941733 0.000000 11 C 2.201628 1.321097 5.659480 11.329782 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336374 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236734 10.379941 6.482613 1.162374 9.093420 20 C 5.620828 7.858183 2.461103 5.390008 6.842562 21 C 6.536844 8.789907 3.730630 4.829831 7.715265 22 C 7.260556 9.511178 4.874979 3.508204 8.330773 23 C 7.182154 9.390758 5.085882 2.591264 8.158187 24 C 6.356268 8.521675 4.248214 3.509325 7.333405 25 C 5.523106 7.716483 2.867577 4.831462 6.634418 26 C 4.024347 4.365369 4.423073 11.339431 4.652806 27 C 4.398194 4.471399 5.180075 11.507105 4.775507 28 C 5.483743 5.048000 6.529368 12.820882 5.623651 29 C 6.175335 5.506989 7.203678 13.910732 6.298126 30 C 5.915793 5.416897 6.684520 13.782178 6.205071 31 C 4.909003 4.866026 5.359353 12.562636 5.432108 32 H 2.100039 2.150098 6.347618 9.643246 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243617 5.022884 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139024 36 H 6.889741 8.921495 3.349247 7.712525 8.190129 37 H 6.907943 9.116557 4.071850 5.633648 8.111539 38 H 8.093482 10.325589 5.833748 3.490123 9.132580 39 H 6.614056 8.664807 4.888199 3.492589 7.469693 40 H 5.108740 7.194909 2.520194 5.646024 6.196289 41 H 4.188009 4.537489 4.923207 10.699307 4.577863 42 H 7.123001 6.232874 8.277093 14.912507 7.123521 43 H 6.712353 6.088911 7.445593 14.694865 6.974691 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516942 4.185358 2.759494 9.211198 3.746531 46 H 5.632350 6.953056 2.986135 9.629655 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176264 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379553 4.264952 3.667700 4.343323 19 C 10.368305 8.960328 8.921263 8.914421 9.256571 20 C 7.381180 5.359480 5.277399 4.930074 5.474198 21 C 8.374821 6.405204 6.524102 6.142547 6.763525 22 C 9.253532 7.483977 7.589956 7.340135 7.878863 23 C 9.250478 7.671630 7.622059 7.537870 7.927691 24 C 8.360657 6.825198 6.589764 6.593712 6.867655 25 C 7.383512 5.626582 5.334345 5.232067 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995184 27 C 3.717939 3.581828 2.532475 3.619808 3.661769 28 C 4.380896 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420306 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581278 4.861184 5.902129 34 H 4.384348 2.658529 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621369 6.561139 6.817616 6.309319 7.040842 38 H 10.093682 8.347092 8.552889 8.271611 8.857399 39 H 8.606945 7.280578 6.930186 7.069572 7.210348 40 H 6.829382 5.136006 4.615304 4.607074 4.786769 41 H 4.007826 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004202 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862243 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935450 7.048813 8.888700 7.142668 33 H 5.722140 7.618959 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127896 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378940 5.135201 5.003146 9.874847 6.123347 45 H 2.552588 3.919492 3.531084 8.120786 4.475390 46 H 2.763942 4.792921 4.183513 8.565965 5.078977 47 H 2.689584 4.480674 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399617 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025011 7.915830 6.705351 27 C 8.696282 9.603537 9.356625 8.133941 7.049403 28 C 10.079066 10.986588 10.715478 9.471070 8.410978 29 C 10.840785 11.847957 11.703192 10.513520 9.372103 30 C 10.323627 11.430714 11.448783 10.353766 9.123391 31 C 8.969959 10.100846 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095473 7.325223 6.817634 33 H 9.097293 10.060773 10.115151 9.208467 8.151346 34 H 5.105029 5.998751 5.843248 4.725096 3.531857 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286504 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387659 6.404434 42 H 11.918162 12.914326 12.740725 11.530518 10.411037 43 H 11.054336 12.213628 12.314748 11.265667 10.002671 44 H 7.090159 8.247365 8.557004 7.778493 6.542490 45 H 5.419007 6.518343 6.813475 6.092262 4.902040 46 H 6.434165 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929625 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608481 6.429640 7.194214 7.206755 33 H 3.141586 3.656978 4.065562 4.061787 3.593020 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336221 9.142084 10.511770 11.159770 10.518183 38 H 10.051641 10.628419 12.013636 12.845584 12.382240 39 H 8.137888 8.171034 9.453977 10.588987 10.571213 40 H 5.884059 6.111593 7.450804 8.461086 8.304400 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439412 5.222376 47 H 4.004458 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924477 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960219 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739698 8.543083 5.218980 5.204583 37 H 9.141249 8.386697 9.278489 5.635011 6.814617 38 H 11.036386 9.131574 10.904479 7.023348 8.939196 39 H 9.432228 7.372425 9.479929 5.012382 8.078922 40 H 7.115635 6.447216 7.558647 2.743514 5.623992 41 H 3.368800 5.267287 4.217317 3.169806 4.519809 42 H 3.389592 7.975404 4.828795 6.929638 6.059533 43 H 2.135646 7.996788 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682092 3.640363 2.560000 45 H 4.103360 4.595574 3.788898 2.553411 3.023850 46 H 4.246711 7.401176 6.238237 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063951 7.871553 5.722857 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804676 10.087220 7.322781 5.421499 42 H 11.087156 12.242936 13.917232 11.564548 9.479895 43 H 9.721111 11.165611 13.133877 11.535414 9.225504 44 H 6.026062 7.104829 9.056882 8.291857 6.097296 45 H 4.824829 5.524795 7.339135 6.661950 4.586981 46 H 5.804355 6.869482 8.445809 6.372183 4.036747 47 H 5.371364 6.958473 8.858182 7.542248 5.155846 48 H 6.700586 8.106200 9.917874 8.081843 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562782 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130731 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830157378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 0.000000213 -0.000000015 2 9 0.000000245 0.000000811 0.000000473 3 9 -0.000000020 0.000000753 0.000000106 4 8 -0.000000029 0.000000082 -0.000000136 5 7 0.000000325 0.000000066 0.000000368 6 7 0.000000427 -0.000000413 0.000000520 7 7 0.000000368 -0.000000173 0.000000664 8 7 -0.000000168 -0.000000077 -0.000000159 9 7 -0.000000469 -0.000001653 -0.000000922 10 6 0.000000474 -0.000000432 0.000000522 11 6 0.000000502 0.000000122 0.000000684 12 6 0.000000294 0.000000064 0.000000342 13 6 0.000000109 0.000000346 0.000000163 14 6 -0.000000036 0.000000399 0.000000003 15 6 -0.000000249 0.000000593 -0.000000209 16 6 -0.000000056 0.000000193 -0.000000113 17 6 -0.000000046 -0.000000097 -0.000000242 18 6 -0.000000142 -0.000000348 -0.000000112 19 6 -0.000000179 -0.000001594 -0.000000585 20 6 -0.000000220 -0.000000552 -0.000000376 21 6 -0.000000196 -0.000000765 -0.000000534 22 6 -0.000000314 -0.000001029 -0.000000497 23 6 -0.000000436 -0.000001081 -0.000000687 24 6 -0.000000381 -0.000000905 -0.000000816 25 6 -0.000000335 -0.000000641 -0.000000470 26 6 0.000000115 0.000000541 0.000000215 27 6 0.000000056 0.000000519 0.000000102 28 6 0.000000023 0.000000762 0.000000219 29 6 0.000000159 0.000001014 0.000000364 30 6 0.000000225 0.000001016 0.000000456 31 6 0.000000133 0.000000830 0.000000365 32 1 0.000000488 -0.000000623 0.000000544 33 1 0.000000534 0.000000286 0.000000796 34 1 -0.000000103 -0.000000074 -0.000000036 35 1 0.000000027 0.000000611 0.000000144 36 1 -0.000000090 -0.000000241 -0.000000185 37 1 -0.000000104 -0.000000728 -0.000000285 38 1 -0.000000199 -0.000001249 -0.000000493 39 1 -0.000000392 -0.000001015 -0.000000711 40 1 -0.000000315 -0.000000492 -0.000000495 41 1 -0.000000059 0.000000352 -0.000000005 42 1 0.000000164 0.000001180 0.000000434 43 1 0.000000277 0.000001210 0.000000604 44 1 0.000000341 0.000000285 0.000000481 45 1 0.000000216 -0.000000023 0.000000353 46 1 -0.000000316 0.000000459 -0.000000358 47 1 -0.000000324 0.000000690 -0.000000316 48 1 -0.000000221 0.000000807 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001653 RMS 0.000000510 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 0.000000042 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= -4.50D-11 DEPred=-6.74D-12 R= 6.68D+00 Trust test= 6.68D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 Eigenvalues --- 0.00194 0.00293 0.00327 0.00405 0.00766 Eigenvalues --- 0.00947 0.00964 0.01076 0.01407 0.01647 Eigenvalues --- 0.01806 0.01921 0.02052 0.02069 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02185 0.02192 Eigenvalues --- 0.02203 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02265 0.02277 0.02295 0.02410 Eigenvalues --- 0.02452 0.02500 0.03201 0.04575 0.04747 Eigenvalues --- 0.04924 0.05043 0.05473 0.05542 0.05597 Eigenvalues --- 0.05745 0.05971 0.06631 0.06727 0.07257 Eigenvalues --- 0.07421 0.08538 0.08602 0.09810 0.12738 Eigenvalues --- 0.15006 0.15496 0.15787 0.15902 0.15951 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16025 0.16052 0.16159 0.16951 0.18386 Eigenvalues --- 0.19007 0.19439 0.20690 0.21924 0.22199 Eigenvalues --- 0.22243 0.22931 0.23124 0.23506 0.23876 Eigenvalues --- 0.24356 0.24594 0.24846 0.24919 0.25040 Eigenvalues --- 0.25170 0.25345 0.25757 0.26349 0.26802 Eigenvalues --- 0.27558 0.28890 0.29551 0.29868 0.30745 Eigenvalues --- 0.32454 0.33357 0.34462 0.34509 0.34546 Eigenvalues --- 0.34682 0.34725 0.34840 0.35236 0.35354 Eigenvalues --- 0.35419 0.35444 0.35486 0.35496 0.35540 Eigenvalues --- 0.35667 0.35971 0.35996 0.36527 0.36874 Eigenvalues --- 0.39893 0.40738 0.41166 0.42051 0.42447 Eigenvalues --- 0.42966 0.44340 0.45504 0.45809 0.46736 Eigenvalues --- 0.46803 0.46982 0.47463 0.47693 0.48020 Eigenvalues --- 0.48110 0.48504 0.49156 0.51124 0.51825 Eigenvalues --- 0.52532 0.53978 0.54377 0.56628 0.59607 Eigenvalues --- 0.62688 0.68402 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.26806557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93664917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 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0.00000 3.14110 D30 0.92238 0.00000 0.00000 0.00001 0.00001 0.92239 D31 3.03908 0.00000 0.00000 0.00001 0.00001 3.03909 D32 -1.13062 0.00000 0.00000 0.00001 0.00001 -1.13062 D33 3.05157 0.00000 0.00000 0.00001 0.00001 3.05158 D34 -1.11491 0.00000 0.00000 0.00001 0.00001 -1.11490 D35 0.99857 0.00000 0.00000 0.00001 0.00001 0.99858 D36 -1.14310 0.00000 0.00000 0.00001 0.00001 -1.14309 D37 0.97360 -0.00000 0.00000 0.00001 0.00001 0.97361 D38 3.08708 0.00000 0.00000 0.00001 0.00001 3.08709 D39 -1.05210 -0.00000 0.00000 0.00000 0.00000 -1.05210 D40 1.07622 0.00000 0.00000 0.00000 0.00000 1.07623 D41 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.03494 0.00000 0.00000 0.00000 0.00000 -1.03494 D44 1.02936 -0.00000 0.00000 0.00000 0.00000 1.02936 D45 1.01390 0.00000 0.00000 0.00000 0.00000 1.01390 D46 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D47 -1.07667 -0.00000 0.00000 0.00000 0.00000 -1.07666 D48 -0.01302 -0.00000 0.00000 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-0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000027 0.000004 NO Predicted change in Energy=-1.426351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975537 6.693351 2 9 0 -1.999296 10.813146 2.800568 3 9 0 2.382605 9.366922 -0.039965 4 8 0 1.081474 8.427445 4.474813 5 7 0 1.112724 11.201110 5.092208 6 7 0 2.117577 10.929018 5.949299 7 7 0 2.699210 12.613290 4.557546 8 7 0 -0.488849 7.381081 6.490147 9 7 0 3.764176 4.213627 11.972959 10 6 0 3.042214 11.800602 5.588982 11 6 0 1.476768 12.202180 4.271327 12 6 0 -0.110677 10.433579 5.114465 13 6 0 -0.055617 9.193674 4.182002 14 6 0 -1.352207 8.341255 4.377536 15 6 0 -1.363531 7.116937 3.455190 16 6 0 -1.474792 7.893208 5.807156 17 6 0 -2.183717 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979992 4.694072 11.262085 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114972 6.362656 10.059544 22 6 0 0.815627 5.789171 10.909373 23 6 0 2.015260 5.284078 10.388635 24 6 0 2.268869 5.361871 9.013068 25 6 0 1.328580 5.934704 8.171802 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182928 9.292711 1.975279 28 6 0 1.296072 9.724358 0.662988 29 6 0 0.330581 10.509360 0.053113 30 6 0 -0.787956 10.870532 0.796548 31 6 0 -0.899098 10.438701 2.107759 32 1 0 3.996885 11.854837 6.094982 33 1 0 0.828042 12.596913 3.501733 34 1 0 0.904313 7.985725 5.327958 35 1 0 -2.211717 8.974562 4.140771 36 1 0 -2.733749 7.069974 8.956133 37 1 0 -1.028755 6.770081 10.479518 38 1 0 0.624112 5.737095 11.975691 39 1 0 3.197484 4.971158 8.610939 40 1 0 1.519654 5.988901 7.105915 41 1 0 1.957308 8.680206 2.419940 42 1 0 0.453415 10.828091 -0.975813 43 1 0 -1.575995 11.482670 0.371982 44 1 0 -0.940593 11.085152 4.835921 45 1 0 -0.253851 10.109005 6.146637 46 1 0 -0.481158 6.499085 3.637251 47 1 0 -2.256669 6.513190 3.635039 48 1 0 -1.363545 7.424947 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912913 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439563 3.884173 5.596074 2.841721 0.000000 6 N 5.924573 5.184262 6.195295 3.083098 1.348469 7 N 7.625222 5.329488 5.637043 4.488342 2.190217 8 N 2.553774 5.260561 7.404808 2.760862 4.371715 9 N 9.343262 12.684794 13.144411 9.009736 10.158733 10 C 7.206047 5.845267 6.167895 4.057594 2.080651 11 C 6.591845 4.021886 5.238938 3.800827 1.344810 12 C 4.083764 3.010825 5.824291 2.419702 1.444407 13 C 4.031162 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712795 3.807188 5.595720 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331297 9.521315 4.976121 5.916611 18 C 2.540814 6.345488 8.773195 4.072117 5.333788 19 C 8.183771 11.568649 12.244539 7.975557 9.159455 20 C 3.979953 7.629226 9.471606 4.749109 6.043875 21 C 4.695789 8.720680 10.828832 6.073225 7.042181 22 C 6.069738 9.945694 11.625134 6.959506 7.950897 23 C 6.759701 10.211073 11.205368 6.762101 7.992370 24 C 6.292597 9.302085 9.900040 5.603875 7.127870 25 C 4.977781 7.982738 8.962378 4.465708 6.104550 26 C 5.259926 2.372855 3.623704 2.356658 3.012482 27 C 6.418205 3.622067 2.346475 2.647007 3.655429 28 C 7.587694 4.076046 1.342557 4.032126 4.672515 29 C 7.833788 3.615124 2.350454 4.944658 5.146139 30 C 6.920194 2.342378 3.607361 4.795110 4.708987 31 C 5.599933 1.353007 4.065834 3.683851 3.679081 32 H 7.991430 6.920439 6.814191 4.782425 3.122707 33 H 6.776742 3.415743 5.039161 4.289007 2.135163 34 H 4.102362 4.776291 5.736519 0.976913 3.230746 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241666 10.601077 6.039941 6.840435 37 H 4.419720 8.732387 11.359599 6.576960 7.296784 38 H 6.766782 10.808860 12.674539 7.981876 8.802077 39 H 7.118224 9.741445 9.737808 5.790592 7.452516 40 H 4.921522 7.361545 7.951057 3.614027 5.602475 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115121 43 H 7.361157 2.554501 4.507395 5.764526 5.439579 44 H 4.149038 2.310303 6.145749 3.358953 2.072496 45 H 3.492317 3.839084 6.765770 2.721348 2.042557 46 H 4.205340 4.649290 5.472435 2.619522 5.173625 47 H 3.462983 4.387733 6.570564 3.938628 5.954221 48 H 4.608692 3.469750 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435519 6.424536 0.000000 9 N 9.170182 11.255081 7.627727 0.000000 10 C 1.320773 1.357193 5.728234 9.941759 0.000000 11 C 2.201628 1.321097 5.659487 11.329799 2.085210 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295077 4.407253 2.966600 10.004534 4.286284 14 C 4.605037 5.890388 2.475974 10.045155 5.722379 15 C 5.733294 6.923218 3.169512 10.357364 6.774982 16 C 4.705472 6.423627 1.304161 8.888376 5.976510 17 C 6.020394 8.031607 2.305366 7.756215 7.336379 18 C 5.232965 7.358984 1.377499 6.858757 6.538030 19 C 8.236748 10.379966 6.482613 1.162374 9.093445 20 C 5.620838 7.858194 2.461103 5.390008 6.842576 21 C 6.536823 8.789882 3.730626 4.829831 7.715245 22 C 7.260540 9.511161 4.874976 3.508204 8.330759 23 C 7.182167 9.390779 5.085882 2.591265 8.158210 24 C 6.356312 8.521734 4.248217 3.509325 7.333464 25 C 5.523153 7.716540 2.867580 4.831462 6.634476 26 C 4.024331 4.365369 4.423074 11.339433 4.652794 27 C 4.398171 4.471405 5.180077 11.507108 4.775491 28 C 5.483718 5.047999 6.529369 12.820887 5.623630 29 C 6.175312 5.506981 7.203679 13.910735 6.298104 30 C 5.915775 5.416884 6.684520 13.782179 6.205051 31 C 4.908989 4.866016 5.359353 12.562637 5.432093 32 H 2.100039 2.150098 6.347634 9.643280 1.081838 33 H 3.230380 2.148552 6.153838 12.274447 3.145358 34 H 3.243617 5.022902 1.912374 8.158650 4.380873 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889749 8.921489 3.349247 7.712522 8.190134 37 H 6.907897 9.116499 4.071842 5.633650 8.111490 38 H 8.093449 10.325549 5.833744 3.490123 9.132546 39 H 6.614123 8.664897 4.888204 3.492588 7.469782 40 H 5.108819 7.195002 2.520202 5.646025 6.196381 41 H 4.187985 4.537502 4.923210 10.699312 4.577851 42 H 7.122977 6.232864 8.277094 14.912510 7.123496 43 H 6.712337 6.088893 7.445593 14.694865 6.974670 44 H 3.258280 3.957380 4.081750 10.967681 4.116032 45 H 2.516949 4.185358 2.759491 9.211192 3.746535 46 H 5.632344 6.953069 2.986133 9.629652 6.658039 47 H 6.632448 7.913468 3.468438 10.538475 7.736458 48 H 6.078355 6.931869 4.176263 11.318945 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377468 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881587 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205938 4.782497 4.812229 3.912268 4.669654 18 C 6.666152 4.379545 4.264950 3.667700 4.343324 19 C 10.368320 8.960324 8.921262 8.914421 9.256570 20 C 7.381184 5.359473 5.277397 4.930074 5.474199 21 C 8.374792 6.405173 6.524086 6.142542 6.763530 22 C 9.253510 7.483951 7.589943 7.340131 7.878867 23 C 9.250490 7.671626 7.622058 7.537870 7.927690 24 C 8.360703 6.825216 6.589777 6.593715 6.867649 25 C 7.383557 5.626602 5.334360 5.232070 5.558019 26 C 3.298784 2.514297 1.523581 2.534667 2.995186 27 C 3.717955 3.581827 2.532475 3.619809 3.661773 28 C 4.380908 4.722031 3.806855 4.766993 4.654946 29 C 4.687506 5.081115 4.350621 5.121825 5.094377 30 C 4.356185 4.392498 3.848308 4.420306 4.635638 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211915 6.626286 7.625632 33 H 1.081173 2.856941 3.581293 4.861188 5.902143 34 H 4.384366 2.658529 1.921933 2.474185 3.066785 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124986 5.740449 5.871526 4.948571 5.669222 37 H 8.621309 6.561088 6.817588 6.309309 7.040850 38 H 10.093640 8.347054 8.552869 8.271605 8.857406 39 H 8.607019 7.280612 6.930209 7.069579 7.210338 40 H 6.829462 5.136050 4.615335 4.607082 4.786754 41 H 4.007848 3.822479 2.724038 3.860047 3.813597 42 H 5.519769 6.129056 5.434472 6.172761 6.058691 43 H 5.004193 5.073351 4.697584 5.095393 5.348918 44 H 2.722159 1.091281 2.188260 2.812208 4.222798 45 H 3.300486 1.091433 2.176446 2.731492 4.174656 46 H 6.063069 4.218964 2.781842 2.168027 1.092461 47 H 6.834326 4.707805 3.511238 2.170524 1.092955 48 H 5.862251 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975417 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157666 3.762230 2.485145 3.717012 1.401678 26 C 3.860751 6.240825 5.750403 10.284735 6.757687 27 C 4.868815 7.231235 6.547115 10.517685 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742905 29 C 6.573631 8.983750 8.546845 12.902636 9.541017 30 C 5.868764 8.213547 7.959215 12.722954 9.089299 31 C 4.527305 6.851781 6.606902 11.482586 7.761150 32 H 6.761405 7.935461 7.048828 8.888733 7.142688 33 H 5.722138 7.618941 7.213451 11.283123 8.076523 34 H 2.428648 4.176598 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826109 2.738009 2.728278 4.581733 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033083 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752881 6.897269 42 H 7.638074 10.050684 9.623495 13.920342 10.611524 43 H 6.514260 8.774736 8.661642 13.617504 9.866466 44 H 3.378931 5.135184 5.003133 9.874841 6.123335 45 H 2.552588 3.919482 3.531075 8.120779 4.475380 46 H 2.763941 4.792925 4.183514 8.565963 5.078977 47 H 2.689586 4.480681 4.392893 9.428872 5.578475 48 H 3.434301 5.703898 5.399618 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031550 9.072265 9.025011 7.915843 6.705365 27 C 8.696270 9.603527 9.356628 8.133957 7.049420 28 C 10.079055 10.986579 10.715481 9.471086 8.410994 29 C 10.840772 11.847946 11.703194 10.513534 9.372118 30 C 10.323612 11.430702 11.448783 10.353779 9.123404 31 C 8.969943 10.100832 10.180203 9.137478 7.875351 32 H 7.923962 8.372041 8.095503 7.325290 6.817698 33 H 9.097260 10.060748 10.115160 9.208509 8.151388 34 H 5.105017 5.998742 5.843248 4.725109 3.531874 35 H 6.800755 8.070038 8.397787 7.540986 6.166332 36 H 2.928448 4.248961 5.272056 5.286496 4.290283 37 H 1.085068 2.132769 3.388582 3.873997 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873616 39 H 3.873899 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040575 8.662399 7.387677 6.404452 42 H 11.918149 12.914316 12.740727 11.530532 10.411052 43 H 11.054320 12.213615 12.314747 11.265679 10.002683 44 H 7.090124 8.247336 8.556995 7.778506 6.542505 45 H 5.418973 6.518313 6.813467 6.092276 4.902058 46 H 6.434171 7.420875 7.299968 6.144535 4.914858 47 H 6.773757 7.929636 8.085243 7.122445 5.811271 48 H 7.826411 8.928561 8.928056 7.816277 6.534846 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623578 5.608458 6.429610 7.194184 7.206731 33 H 3.141608 3.657015 4.065599 4.061813 3.593031 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294926 8.307421 9.594866 10.024134 9.209190 37 H 8.336194 9.142061 10.511747 11.159745 10.518155 38 H 10.051622 10.628402 12.013619 12.845565 12.382220 39 H 8.137912 8.171061 9.454004 10.589013 10.571237 40 H 5.884089 6.111626 7.450834 8.461115 8.304426 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321332 3.651804 4.733621 5.439418 5.222381 47 H 4.004460 4.723491 5.636191 5.957636 5.403756 48 H 2.662980 3.187355 3.924480 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471016 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012221 4.960240 0.000000 35 H 2.828393 7.117701 4.771785 3.478054 0.000000 36 H 7.849490 8.739710 8.543061 5.218980 5.204583 37 H 9.141221 8.386653 9.278424 5.634989 6.814606 38 H 11.036365 9.131544 10.904434 7.023333 8.939189 39 H 9.432251 7.372524 9.479999 5.012405 8.078930 40 H 7.115661 6.447314 7.558722 2.743552 5.624000 41 H 3.368800 5.267266 4.217358 3.169807 4.519809 42 H 3.389592 7.975370 4.828819 6.929638 6.059532 43 H 2.135645 7.996764 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682079 3.640361 2.559997 45 H 4.103362 4.595580 3.788891 2.553409 3.023856 46 H 4.246715 7.401174 6.238259 2.643505 3.062083 47 H 4.425519 8.584372 6.822383 3.876356 2.513193 48 H 3.063954 7.871545 5.722874 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306001 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301088 4.958710 4.304702 0.000000 40 H 4.762715 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804655 10.087205 7.322810 5.421534 42 H 11.087155 12.242911 13.917214 11.564574 9.479923 43 H 9.721107 11.165583 13.133856 11.535436 9.225529 44 H 6.026045 7.104773 9.056840 8.291886 6.097332 45 H 4.824818 5.524739 7.339094 6.661979 4.587024 46 H 5.804359 6.869492 8.445818 6.372169 4.036727 47 H 5.371374 6.958495 8.858199 7.542229 5.155819 48 H 6.700591 8.106205 9.917879 8.081835 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982106 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490738 6.394847 6.057785 4.762342 4.402296 47 H 4.891833 6.871891 5.983860 4.906833 4.821752 48 H 3.550199 5.130735 4.544284 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828462020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3106 757. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000024 0.000000202 0.000000017 2 9 0.000000279 0.000000804 0.000000476 3 9 0.000000001 0.000000736 0.000000092 4 8 0.000000013 0.000000104 -0.000000076 5 7 0.000000400 -0.000000154 0.000000583 6 7 0.000000220 -0.000000180 0.000000394 7 7 0.000000742 -0.000000136 0.000000724 8 7 -0.000000108 -0.000000062 -0.000000276 9 7 -0.000000449 -0.000001685 -0.000000899 10 6 0.000000422 -0.000000431 0.000000509 11 6 0.000000390 0.000000001 0.000000680 12 6 0.000000287 0.000000157 0.000000333 13 6 0.000000013 0.000000335 0.000000080 14 6 -0.000000052 0.000000359 -0.000000017 15 6 -0.000000240 0.000000640 -0.000000211 16 6 -0.000000131 0.000000186 0.000000010 17 6 -0.000000172 -0.000000125 -0.000000150 18 6 -0.000000138 -0.000000223 -0.000000327 19 6 -0.000000459 -0.000001375 -0.000000838 20 6 -0.000000181 -0.000000585 -0.000000424 21 6 -0.000000173 -0.000000821 -0.000000312 22 6 -0.000000200 -0.000001122 -0.000000544 23 6 -0.000000292 -0.000001175 -0.000000645 24 6 -0.000000331 -0.000000929 -0.000000517 25 6 -0.000000287 -0.000000618 -0.000000520 26 6 0.000000077 0.000000532 0.000000207 27 6 -0.000000002 0.000000535 0.000000152 28 6 0.000000031 0.000000772 0.000000194 29 6 0.000000167 0.000000999 0.000000364 30 6 0.000000186 0.000001026 0.000000503 31 6 0.000000172 0.000000781 0.000000390 32 1 0.000000466 -0.000000615 0.000000527 33 1 0.000000487 0.000000330 0.000000701 34 1 -0.000000089 -0.000000109 -0.000000021 35 1 0.000000040 0.000000600 0.000000149 36 1 -0.000000152 -0.000000231 -0.000000201 37 1 -0.000000138 -0.000000776 -0.000000289 38 1 -0.000000241 -0.000001267 -0.000000549 39 1 -0.000000420 -0.000000954 -0.000000737 40 1 -0.000000289 -0.000000461 -0.000000503 41 1 -0.000000057 0.000000342 -0.000000010 42 1 0.000000159 0.000001186 0.000000420 43 1 0.000000287 0.000001212 0.000000585 44 1 0.000000335 0.000000302 0.000000547 45 1 0.000000262 -0.000000063 0.000000270 46 1 -0.000000322 0.000000455 -0.000000359 47 1 -0.000000315 0.000000695 -0.000000316 48 1 -0.000000224 0.000000802 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001685 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000040 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= -5.91D-12 DEPred=-1.43D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00191 0.00310 0.00328 0.00407 0.00755 Eigenvalues --- 0.00949 0.00957 0.01074 0.01408 0.01647 Eigenvalues --- 0.01806 0.01920 0.02051 0.02069 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02185 0.02192 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02266 0.02277 0.02295 0.02405 Eigenvalues --- 0.02454 0.02500 0.03197 0.04575 0.04741 Eigenvalues --- 0.04886 0.05042 0.05475 0.05545 0.05594 Eigenvalues --- 0.05764 0.05952 0.06605 0.06724 0.07260 Eigenvalues --- 0.07416 0.08539 0.08598 0.09804 0.12747 Eigenvalues --- 0.15057 0.15491 0.15737 0.15906 0.15951 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16025 0.16052 0.16161 0.16963 0.18347 Eigenvalues --- 0.18999 0.19435 0.20714 0.21903 0.22126 Eigenvalues --- 0.22217 0.22923 0.23118 0.23503 0.23876 Eigenvalues --- 0.24358 0.24590 0.24848 0.24917 0.25039 Eigenvalues --- 0.25175 0.25346 0.25759 0.26327 0.26831 Eigenvalues --- 0.27573 0.28897 0.29551 0.29893 0.30753 Eigenvalues --- 0.32465 0.33368 0.34461 0.34508 0.34541 Eigenvalues --- 0.34669 0.34698 0.34832 0.35240 0.35354 Eigenvalues --- 0.35419 0.35446 0.35486 0.35495 0.35542 Eigenvalues --- 0.35667 0.35971 0.36004 0.36481 0.36861 Eigenvalues --- 0.39878 0.40700 0.41118 0.42023 0.42447 Eigenvalues --- 0.42967 0.44304 0.45502 0.45818 0.46756 Eigenvalues --- 0.46795 0.46984 0.47472 0.47703 0.47987 Eigenvalues --- 0.48105 0.48506 0.49157 0.51085 0.51776 Eigenvalues --- 0.52492 0.53969 0.54369 0.56642 0.59615 Eigenvalues --- 0.62724 0.68377 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.41511429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91287123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.576948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813151 2.800567 3 9 0 2.382594 9.366905 -0.039971 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092207 6 7 0 2.117569 10.929024 5.949319 7 7 0 2.699239 12.613262 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764183 4.213635 11.972956 10 6 0 3.042220 11.800591 5.588998 11 6 0 1.476797 12.202158 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377540 15 6 0 -1.363541 7.116945 3.455194 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183719 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114991 6.362613 10.059539 22 6 0 0.815610 5.789130 10.909367 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268892 5.361920 9.013073 25 6 0 1.328601 5.934751 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292705 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996884 11.854826 6.095012 33 1 0 0.828087 12.596884 3.501701 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211720 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028791 6.770001 10.479511 38 1 0 0.624079 5.737018 11.975680 39 1 0 3.197524 4.971243 8.610947 40 1 0 1.519690 5.988982 7.105926 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253854 10.109017 6.146633 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256678 6.513199 3.635048 48 1 0 -1.363558 7.424954 2.406751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924567 5.184269 6.195325 3.083105 1.348469 7 N 7.625229 5.329503 5.637040 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009734 10.158725 10 C 7.206044 5.845279 6.167920 4.057589 2.080651 11 C 6.591857 4.021898 5.238921 3.800805 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072118 5.333789 19 C 8.183772 11.568651 12.244534 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749109 6.043874 21 C 4.695788 8.720698 10.828842 6.073239 7.042211 22 C 6.069737 9.945709 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205363 6.762100 7.992365 24 C 6.292599 9.302075 9.900022 5.603859 7.127834 25 C 4.977784 7.982727 8.962360 4.465690 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991423 6.920451 6.814228 4.782424 3.122707 33 H 6.776763 3.415756 5.039116 4.288978 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241672 10.601075 6.039942 6.840442 37 H 4.419718 8.732418 11.359620 6.576985 7.296840 38 H 6.766780 10.808883 12.674555 7.981894 8.802117 39 H 7.118227 9.741425 9.737779 5.790565 7.452457 40 H 4.921527 7.361521 7.951026 3.613988 5.602405 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170169 11.255053 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941733 0.000000 11 C 2.201628 1.321097 5.659480 11.329782 2.085211 12 C 2.430539 3.599551 3.369462 10.036997 3.469098 13 C 3.295084 4.407247 2.966600 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357366 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336373 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236734 10.379941 6.482613 1.162374 9.093419 20 C 5.620828 7.858183 2.461103 5.390009 6.842561 21 C 6.536845 8.789908 3.730630 4.829831 7.715266 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182154 9.390757 5.085882 2.591265 8.158187 24 C 6.356267 8.521674 4.248214 3.509325 7.333404 25 C 5.523105 7.716481 2.867576 4.831462 6.634416 26 C 4.024348 4.365370 4.423074 11.339432 4.652807 27 C 4.398195 4.471400 5.180075 11.507105 4.775508 28 C 5.483744 5.048000 6.529367 12.820883 5.623653 29 C 6.175336 5.506990 7.203678 13.910733 6.298128 30 C 5.915793 5.416898 6.684520 13.782178 6.205072 31 C 4.909004 4.866027 5.359353 12.562637 5.432109 32 H 2.100039 2.150098 6.347618 9.643245 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243618 5.022884 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889741 8.921495 3.349247 7.712525 8.190129 37 H 6.907945 9.116559 4.071850 5.633648 8.111541 38 H 8.093483 10.325590 5.833749 3.490123 9.132581 39 H 6.614055 8.664805 4.888199 3.492589 7.469691 40 H 5.108739 7.194907 2.520194 5.646024 6.196287 41 H 4.188010 4.537489 4.923207 10.699308 4.577865 42 H 7.123002 6.232875 8.277093 14.912507 7.123522 43 H 6.712354 6.088912 7.445594 14.694865 6.974692 44 H 3.258277 3.957386 4.081757 10.967688 4.116032 45 H 2.516941 4.185358 2.759494 9.211199 3.746530 46 H 5.632351 6.953056 2.986135 9.629655 6.658038 47 H 6.632450 7.913462 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379553 4.264953 3.667700 4.343322 19 C 10.368305 8.960328 8.921263 8.914422 9.256571 20 C 7.381180 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405205 6.524102 6.142547 6.763525 22 C 9.253533 7.483978 7.589957 7.340135 7.878862 23 C 9.250478 7.671631 7.622060 7.537870 7.927691 24 C 8.360656 6.825199 6.589764 6.593712 6.867656 25 C 7.383511 5.626582 5.334345 5.232067 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625635 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384348 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621372 6.561141 6.817617 6.309319 7.040842 38 H 10.093684 8.347093 8.552890 8.271611 8.857399 39 H 8.606943 7.280578 6.930186 7.069573 7.210349 40 H 6.829380 5.136005 4.615303 4.607074 4.786769 41 H 4.007826 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004202 5.073350 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168027 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517682 7.363234 28 C 6.123172 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902634 9.541017 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761395 7.935449 7.048812 8.888700 7.142667 33 H 5.722140 7.618959 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378940 5.135202 5.003146 9.874848 6.123347 45 H 2.552588 3.919492 3.531085 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915830 6.705350 27 C 8.696282 9.603537 9.356625 8.133941 7.049403 28 C 10.079067 10.986589 10.715478 9.471070 8.410977 29 C 10.840785 11.847958 11.703192 10.513520 9.372103 30 C 10.323627 11.430715 11.448783 10.353766 9.123390 31 C 8.969960 10.100846 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095472 7.325221 6.817632 33 H 9.097295 10.060775 10.115152 9.208466 8.151345 34 H 5.105030 5.998752 5.843248 4.725096 3.531857 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040584 8.662395 7.387659 6.404433 42 H 11.918162 12.914327 12.740725 11.530517 10.411037 43 H 11.054336 12.213629 12.314748 11.265667 10.002671 44 H 7.090160 8.247367 8.557004 7.778493 6.542490 45 H 5.419009 6.518344 6.813476 6.092262 4.902039 46 H 6.434164 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929624 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429642 7.194216 7.206757 33 H 3.141584 3.656976 4.065560 4.061786 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336221 9.142085 10.511771 11.159771 10.518184 38 H 10.051642 10.628419 12.013637 12.845584 12.382241 39 H 8.137888 8.171033 9.453976 10.588987 10.571213 40 H 5.884059 6.111593 7.450803 8.461086 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636188 5.957633 5.403754 48 H 2.662978 3.187352 3.924477 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012213 4.960218 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849493 8.739697 8.543084 5.218980 5.204583 37 H 9.141250 8.386698 9.278491 5.635012 6.814617 38 H 11.036387 9.131574 10.904481 7.023349 8.939197 39 H 9.432228 7.372423 9.479927 5.012382 8.078922 40 H 7.115634 6.447214 7.558645 2.743513 5.623992 41 H 3.368800 5.267289 4.217315 3.169806 4.519809 42 H 3.389592 7.975406 4.828793 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553034 4.571491 44 H 2.804012 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553411 3.023850 46 H 4.246711 7.401176 6.238236 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063951 7.871554 5.722856 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322780 5.421498 42 H 11.087156 12.242936 13.917232 11.564548 9.479895 43 H 9.721111 11.165612 13.133878 11.535414 9.225504 44 H 6.026062 7.104831 9.056883 8.291857 6.097295 45 H 4.824829 5.524797 7.339137 6.661949 4.586980 46 H 5.804355 6.869481 8.445809 6.372183 4.036747 47 H 5.371364 6.958472 8.858181 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081844 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526421 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830012846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000030 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2111 1198. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3310 3034. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000128 0.000000208 -0.000000018 2 9 0.000000246 0.000000812 0.000000464 3 9 -0.000000020 0.000000755 0.000000099 4 8 -0.000000041 0.000000087 -0.000000175 5 7 0.000000328 0.000000073 0.000000381 6 7 0.000000428 -0.000000371 0.000000510 7 7 0.000000351 -0.000000116 0.000000589 8 7 -0.000000244 -0.000000042 -0.000000192 9 7 -0.000000452 -0.000001658 -0.000000911 10 6 0.000000441 -0.000000531 0.000000580 11 6 0.000000491 0.000000084 0.000000722 12 6 0.000000352 0.000000033 0.000000333 13 6 0.000000134 0.000000399 0.000000166 14 6 -0.000000043 0.000000380 0.000000015 15 6 -0.000000246 0.000000592 -0.000000201 16 6 0.000000010 0.000000173 -0.000000102 17 6 -0.000000049 -0.000000077 -0.000000249 18 6 -0.000000124 -0.000000372 -0.000000105 19 6 -0.000000309 -0.000001525 -0.000000699 20 6 -0.000000227 -0.000000545 -0.000000372 21 6 -0.000000188 -0.000000776 -0.000000511 22 6 -0.000000198 -0.000001078 -0.000000542 23 6 -0.000000399 -0.000001102 -0.000000623 24 6 -0.000000415 -0.000000901 -0.000000727 25 6 -0.000000282 -0.000000669 -0.000000464 26 6 0.000000133 0.000000529 0.000000208 27 6 0.000000050 0.000000515 0.000000111 28 6 0.000000017 0.000000754 0.000000234 29 6 0.000000168 0.000001020 0.000000345 30 6 0.000000214 0.000001017 0.000000470 31 6 0.000000124 0.000000840 0.000000362 32 1 0.000000496 -0.000000606 0.000000540 33 1 0.000000547 0.000000291 0.000000794 34 1 -0.000000102 -0.000000087 0.000000003 35 1 0.000000030 0.000000612 0.000000144 36 1 -0.000000084 -0.000000252 -0.000000169 37 1 -0.000000123 -0.000000725 -0.000000293 38 1 -0.000000213 -0.000001253 -0.000000517 39 1 -0.000000408 -0.000000992 -0.000000709 40 1 -0.000000323 -0.000000476 -0.000000505 41 1 -0.000000062 0.000000358 -0.000000006 42 1 0.000000166 0.000001178 0.000000434 43 1 0.000000275 0.000001211 0.000000603 44 1 0.000000340 0.000000288 0.000000470 45 1 0.000000208 -0.000000007 0.000000357 46 1 -0.000000320 0.000000466 -0.000000362 47 1 -0.000000329 0.000000682 -0.000000320 48 1 -0.000000219 0.000000805 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001658 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= 8.64D-12 DEPred=-1.58D-11 R=-5.48D-01 Trust test=-5.48D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00194 0.00296 0.00327 0.00405 0.00762 Eigenvalues --- 0.00946 0.00961 0.01077 0.01408 0.01647 Eigenvalues --- 0.01806 0.01921 0.02053 0.02069 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02185 0.02193 Eigenvalues --- 0.02203 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02266 0.02277 0.02295 0.02409 Eigenvalues --- 0.02453 0.02500 0.03188 0.04575 0.04746 Eigenvalues --- 0.04911 0.05047 0.05480 0.05542 0.05597 Eigenvalues --- 0.05747 0.05961 0.06621 0.06724 0.07256 Eigenvalues --- 0.07422 0.08541 0.08605 0.09811 0.12742 Eigenvalues --- 0.15026 0.15490 0.15780 0.15907 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16025 0.16052 0.16164 0.16958 0.18370 Eigenvalues --- 0.19003 0.19430 0.20716 0.21920 0.22195 Eigenvalues --- 0.22220 0.22933 0.23124 0.23506 0.23878 Eigenvalues --- 0.24356 0.24588 0.24846 0.24922 0.25040 Eigenvalues --- 0.25175 0.25345 0.25758 0.26361 0.26816 Eigenvalues --- 0.27560 0.28889 0.29554 0.29882 0.30742 Eigenvalues --- 0.32483 0.33364 0.34458 0.34507 0.34534 Eigenvalues --- 0.34664 0.34702 0.34804 0.35239 0.35355 Eigenvalues --- 0.35419 0.35446 0.35487 0.35496 0.35542 Eigenvalues --- 0.35667 0.35970 0.36000 0.36455 0.36886 Eigenvalues --- 0.39938 0.40691 0.41157 0.42033 0.42448 Eigenvalues --- 0.42969 0.44336 0.45504 0.45862 0.46751 Eigenvalues --- 0.46820 0.46984 0.47470 0.47696 0.48039 Eigenvalues --- 0.48111 0.48515 0.49177 0.51170 0.51740 Eigenvalues --- 0.52508 0.53975 0.54375 0.56633 0.59618 Eigenvalues --- 0.62733 0.68273 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.86980128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93642913D-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 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.444256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975538 6.693352 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382602 9.366917 -0.039967 4 8 0 1.081473 8.427446 4.474813 5 7 0 1.112727 11.201110 5.092208 6 7 0 2.117575 10.929019 5.949305 7 7 0 2.699219 12.613281 4.557544 8 7 0 -0.488849 7.381084 6.490148 9 7 0 3.764178 4.213630 11.972958 10 6 0 3.042217 11.800598 5.588986 11 6 0 1.476777 12.202173 4.271322 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055618 9.193676 4.182002 14 6 0 -1.352209 8.341257 4.377538 15 6 0 -1.363534 7.116940 3.455191 16 6 0 -1.474793 7.893211 5.807157 17 6 0 -2.183718 7.277526 8.049445 18 6 0 -0.864189 7.032600 7.768890 19 6 0 2.979994 4.694074 11.262084 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114978 6.362642 10.059542 22 6 0 0.815621 5.789158 10.909371 23 6 0 2.015261 5.284080 10.388635 24 6 0 2.268876 5.361887 9.013070 25 6 0 1.328586 5.934719 8.171804 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296069 9.724355 0.662987 29 6 0 0.330578 10.509357 0.053112 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996886 11.854832 6.094990 33 1 0 0.828056 12.596904 3.501724 34 1 0 0.904312 7.985726 5.327959 35 1 0 -2.211718 8.974565 4.140772 36 1 0 -2.733750 7.069974 8.956133 37 1 0 -1.028767 6.770055 10.479515 38 1 0 0.624102 5.737070 11.975688 39 1 0 3.197497 4.971186 8.610941 40 1 0 1.519665 5.988927 7.105918 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453413 10.828087 -0.975815 43 1 0 -1.575997 11.482669 0.371981 44 1 0 -0.940591 11.085156 4.835919 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481161 6.499087 3.637252 47 1 0 -2.256672 6.513193 3.635042 48 1 0 -1.363549 7.424949 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439565 3.884175 5.596076 2.841719 0.000000 6 N 5.924572 5.184265 6.195303 3.083100 1.348469 7 N 7.625224 5.329492 5.637041 4.488336 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371713 9 N 9.343262 12.684794 13.144409 9.009735 10.158730 10 C 7.206046 5.845271 6.167902 4.057592 2.080651 11 C 6.591849 4.021889 5.238933 3.800821 1.344810 12 C 4.083767 3.010825 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712793 3.807187 5.595718 2.955523 5.048974 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976121 5.916613 18 C 2.540814 6.345489 8.773194 4.072117 5.333788 19 C 8.183771 11.568649 12.244538 7.975556 9.159452 20 C 3.979953 7.629227 9.471605 4.749108 6.043874 21 C 4.695788 8.720686 10.828835 6.073229 7.042190 22 C 6.069738 9.945698 11.625136 6.959510 7.950904 23 C 6.759701 10.211073 11.205366 6.762100 7.992368 24 C 6.292597 9.302081 9.900034 5.603869 7.127858 25 C 4.977782 7.982734 8.962372 4.465702 6.104537 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708990 31 C 5.599934 1.353007 4.065834 3.683851 3.679083 32 H 7.991429 6.920442 6.814201 4.782425 3.122707 33 H 6.776748 3.415747 5.039148 4.288999 2.135163 34 H 4.102361 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241668 10.601077 6.039941 6.840438 37 H 4.419719 8.732397 11.359605 6.576968 7.296802 38 H 6.766781 10.808867 12.674544 7.981881 8.802089 39 H 7.118225 9.741438 9.737799 5.790583 7.452497 40 H 4.921524 7.361537 7.951047 3.614014 5.602452 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115124 43 H 7.361159 2.554501 4.507395 5.764526 5.439582 44 H 4.149044 2.310303 6.145748 3.358953 2.072496 45 H 3.492319 3.839083 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472432 2.619523 5.173624 47 H 3.462980 4.387733 6.570562 3.938628 5.954221 48 H 4.608691 3.469749 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435516 6.424532 0.000000 9 N 9.170177 11.255071 7.627727 0.000000 10 C 1.320773 1.357194 5.728230 9.941750 0.000000 11 C 2.201628 1.321097 5.659485 11.329793 2.085211 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295079 4.407251 2.966600 10.004534 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722379 15 C 5.733295 6.923215 3.169512 10.357364 6.774982 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031608 2.305366 7.756216 7.336377 18 C 5.232962 7.358982 1.377499 6.858758 6.538027 19 C 8.236743 10.379958 6.482613 1.162374 9.093437 20 C 5.620835 7.858190 2.461103 5.390008 6.842572 21 C 6.536830 8.789891 3.730627 4.829831 7.715252 22 C 7.260545 9.511167 4.874977 3.508204 8.330764 23 C 7.182162 9.390772 5.085882 2.591265 8.158202 24 C 6.356297 8.521714 4.248216 3.509325 7.333444 25 C 5.523137 7.716521 2.867579 4.831462 6.634456 26 C 4.024336 4.365369 4.423074 11.339432 4.652798 27 C 4.398178 4.471402 5.180076 11.507107 4.775496 28 C 5.483726 5.047999 6.529369 12.820885 5.623636 29 C 6.175319 5.506983 7.203679 13.910734 6.298110 30 C 5.915780 5.416888 6.684520 13.782178 6.205057 31 C 4.908994 4.866019 5.359353 12.562636 5.432098 32 H 2.100039 2.150098 6.347629 9.643269 1.081838 33 H 3.230380 2.148552 6.153836 12.274441 3.145358 34 H 3.243617 5.022897 1.912374 8.158649 4.380869 35 H 5.082663 6.126276 3.320697 10.941708 6.139024 36 H 6.889747 8.921491 3.349247 7.712523 8.190133 37 H 6.907912 9.116518 4.071845 5.633649 8.111506 38 H 8.093460 10.325562 5.833745 3.490123 9.132557 39 H 6.614100 8.664867 4.888202 3.492588 7.469752 40 H 5.108793 7.194972 2.520199 5.646024 6.196351 41 H 4.187992 4.537497 4.923209 10.699311 4.577854 42 H 7.122984 6.232866 8.277094 14.912509 7.123503 43 H 6.712342 6.088899 7.445593 14.694865 6.974677 44 H 3.258279 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953065 2.986134 9.629653 6.658038 47 H 6.632449 7.913466 3.468438 10.538476 7.736457 48 H 6.078358 6.931868 4.176263 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205941 4.782500 4.812230 3.912268 4.669653 18 C 6.666152 4.379548 4.264951 3.667700 4.343324 19 C 10.368315 8.960325 8.921262 8.914421 9.256570 20 C 7.381182 5.359474 5.277397 4.930074 5.474199 21 C 8.374801 6.405183 6.524091 6.142543 6.763528 22 C 9.253517 7.483959 7.589947 7.340132 7.878865 23 C 9.250486 7.671627 7.622059 7.537870 7.927691 24 C 8.360688 6.825210 6.589772 6.593714 6.867651 25 C 7.383542 5.626595 5.334355 5.232069 5.558021 26 C 3.298781 2.514297 1.523581 2.534667 2.995185 27 C 3.717949 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581288 4.861187 5.902139 34 H 4.384361 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124990 5.740453 5.871527 4.948571 5.669221 37 H 8.621329 6.561104 6.817597 6.309312 7.040847 38 H 10.093654 8.347066 8.552875 8.271607 8.857403 39 H 8.606994 7.280600 6.930201 7.069577 7.210342 40 H 6.829436 5.136035 4.615324 4.607079 4.786759 41 H 4.007841 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172760 6.058690 43 H 5.004196 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284734 6.757687 27 C 4.868815 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541017 30 C 5.868765 8.213548 7.959215 12.722954 9.089299 31 C 4.527305 6.851782 6.606902 11.482586 7.761150 32 H 6.761402 7.935458 7.048824 8.888723 7.142682 33 H 5.722139 7.618946 7.213452 11.283118 8.076522 34 H 2.428647 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728279 4.581732 2.162463 38 H 6.863313 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752879 6.897268 42 H 7.638074 10.050685 9.623495 13.920341 10.611524 43 H 6.514261 8.774737 8.661643 13.617504 9.866466 44 H 3.378934 5.135189 5.003136 9.874842 6.123338 45 H 2.552588 3.919485 3.531078 8.120781 4.475383 46 H 2.763942 4.792924 4.183513 8.565964 5.078977 47 H 2.689585 4.480679 4.392891 9.428872 5.578474 48 H 3.434301 5.703897 5.399617 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031555 9.072269 9.025011 7.915838 6.705360 27 C 8.696274 9.603530 9.356627 8.133951 7.049415 28 C 10.079059 10.986582 10.715480 9.471080 8.410989 29 C 10.840776 11.847950 11.703193 10.513529 9.372113 30 C 10.323616 11.430706 11.448783 10.353774 9.123399 31 C 8.969948 10.100837 10.180203 9.137474 7.875347 32 H 7.923967 8.372043 8.095493 7.325268 6.817677 33 H 9.097270 10.060756 10.115157 9.208495 8.151374 34 H 5.105021 5.998745 5.843248 4.725104 3.531868 35 H 6.800757 8.070039 8.397787 7.540985 6.166331 36 H 2.928446 4.248960 5.272057 5.286499 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247969 9.040578 8.662398 7.387671 6.404446 42 H 11.918153 12.914319 12.740726 11.530527 10.411047 43 H 11.054325 12.213619 12.314747 11.265675 10.002679 44 H 7.090135 8.247345 8.556997 7.778501 6.542499 45 H 5.418984 6.518322 6.813469 6.092271 4.902051 46 H 6.434169 7.420873 7.299969 6.144538 4.914861 47 H 6.773753 7.929632 8.085243 7.122448 5.811275 48 H 7.826409 8.928560 8.928057 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608465 6.429619 7.194193 7.206738 33 H 3.141601 3.657004 4.065587 4.061805 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336202 9.142068 10.511754 11.159753 10.518164 38 H 10.051628 10.628407 12.013625 12.845571 12.382226 39 H 8.137904 8.171052 9.453995 10.589005 10.571229 40 H 5.884079 6.111615 7.450824 8.461105 8.304417 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926235 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636190 5.957635 5.403756 48 H 2.662979 3.187354 3.924479 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012218 4.960233 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739707 8.543068 5.218980 5.204583 37 H 9.141230 8.386668 9.278445 5.634996 6.814609 38 H 11.036372 9.131555 10.904448 7.023337 8.939192 39 H 9.432243 7.372491 9.479976 5.012397 8.078927 40 H 7.115653 6.447282 7.558697 2.743539 5.623997 41 H 3.368800 5.267272 4.217345 3.169807 4.519809 42 H 3.389592 7.975380 4.828812 6.929638 6.059532 43 H 2.135645 7.996772 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682083 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023854 46 H 4.246714 7.401174 6.238252 2.643505 3.062083 47 H 4.425518 8.584372 6.822380 3.876357 2.513193 48 H 3.063953 7.871547 5.722869 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305995 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762720 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804662 10.087210 7.322800 5.421522 42 H 11.087155 12.242919 13.917219 11.564566 9.479914 43 H 9.721108 11.165592 13.133862 11.535429 9.225521 44 H 6.026050 7.104791 9.056853 8.291876 6.097320 45 H 4.824822 5.524757 7.339107 6.661969 4.587009 46 H 5.804358 6.869488 8.445815 6.372173 4.036733 47 H 5.371371 6.958487 8.858193 7.542235 5.155828 48 H 6.700590 8.106203 9.917877 8.081838 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550199 5.130734 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829226572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000014 0.000000201 0.000000019 2 9 0.000000250 0.000000818 0.000000490 3 9 -0.000000012 0.000000740 0.000000108 4 8 -0.000000003 0.000000078 -0.000000030 5 7 0.000000297 -0.000000161 0.000000548 6 7 0.000000308 -0.000000253 0.000000401 7 7 0.000000701 -0.000000200 0.000000799 8 7 -0.000000072 -0.000000081 -0.000000261 9 7 -0.000000444 -0.000001685 -0.000000892 10 6 0.000000449 -0.000000321 0.000000462 11 6 0.000000490 0.000000062 0.000000660 12 6 0.000000246 0.000000147 0.000000354 13 6 0.000000021 0.000000288 0.000000114 14 6 -0.000000051 0.000000415 -0.000000007 15 6 -0.000000243 0.000000627 -0.000000218 16 6 -0.000000119 0.000000192 -0.000000050 17 6 -0.000000177 -0.000000138 -0.000000150 18 6 -0.000000188 -0.000000224 -0.000000273 19 6 -0.000000417 -0.000001409 -0.000000806 20 6 -0.000000189 -0.000000587 -0.000000390 21 6 -0.000000198 -0.000000806 -0.000000338 22 6 -0.000000246 -0.000001099 -0.000000526 23 6 -0.000000285 -0.000001178 -0.000000630 24 6 -0.000000319 -0.000000931 -0.000000576 25 6 -0.000000293 -0.000000617 -0.000000538 26 6 0.000000073 0.000000543 0.000000216 27 6 0.000000017 0.000000535 0.000000124 28 6 0.000000033 0.000000780 0.000000183 29 6 0.000000152 0.000000996 0.000000384 30 6 0.000000215 0.000001020 0.000000467 31 6 0.000000190 0.000000785 0.000000380 32 1 0.000000435 -0.000000627 0.000000517 33 1 0.000000473 0.000000319 0.000000699 34 1 -0.000000078 -0.000000066 -0.000000097 35 1 0.000000035 0.000000598 0.000000146 36 1 -0.000000124 -0.000000224 -0.000000219 37 1 -0.000000119 -0.000000767 -0.000000296 38 1 -0.000000236 -0.000001260 -0.000000532 39 1 -0.000000408 -0.000000968 -0.000000740 40 1 -0.000000298 -0.000000462 -0.000000504 41 1 -0.000000048 0.000000338 -0.000000006 42 1 0.000000159 0.000001184 0.000000428 43 1 0.000000286 0.000001211 0.000000594 44 1 0.000000333 0.000000302 0.000000526 45 1 0.000000247 -0.000000063 0.000000295 46 1 -0.000000318 0.000000449 -0.000000356 47 1 -0.000000315 0.000000699 -0.000000312 48 1 -0.000000224 0.000000802 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001685 RMS 0.000000508 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 0.000000027 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= 2.55D-11 DEPred=-7.44D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00192 0.00307 0.00326 0.00406 0.00761 Eigenvalues --- 0.00948 0.00956 0.01079 0.01410 0.01647 Eigenvalues --- 0.01806 0.01920 0.02049 0.02066 0.02079 Eigenvalues --- 0.02139 0.02150 0.02173 0.02185 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02266 0.02278 0.02295 0.02406 Eigenvalues --- 0.02454 0.02500 0.03183 0.04575 0.04745 Eigenvalues --- 0.04879 0.05049 0.05480 0.05544 0.05596 Eigenvalues --- 0.05764 0.05949 0.06607 0.06723 0.07261 Eigenvalues --- 0.07417 0.08533 0.08604 0.09808 0.12749 Eigenvalues --- 0.15052 0.15486 0.15754 0.15914 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16052 0.16165 0.16963 0.18344 Eigenvalues --- 0.18995 0.19431 0.20727 0.21908 0.22140 Eigenvalues --- 0.22215 0.22929 0.23122 0.23504 0.23884 Eigenvalues --- 0.24355 0.24594 0.24847 0.24923 0.25038 Eigenvalues --- 0.25176 0.25346 0.25759 0.26340 0.26835 Eigenvalues --- 0.27570 0.28895 0.29557 0.29900 0.30748 Eigenvalues --- 0.32505 0.33368 0.34457 0.34507 0.34530 Eigenvalues --- 0.34662 0.34691 0.34800 0.35245 0.35356 Eigenvalues --- 0.35419 0.35446 0.35486 0.35496 0.35543 Eigenvalues --- 0.35668 0.35972 0.36009 0.36454 0.36881 Eigenvalues --- 0.39956 0.40685 0.41130 0.42019 0.42449 Eigenvalues --- 0.42970 0.44339 0.45502 0.45837 0.46757 Eigenvalues --- 0.46835 0.46986 0.47478 0.47701 0.47998 Eigenvalues --- 0.48104 0.48541 0.49168 0.51163 0.51719 Eigenvalues --- 0.52507 0.53968 0.54367 0.56637 0.59608 Eigenvalues --- 0.62771 0.68055 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.39596949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92125743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.375046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693354 2 9 0 -1.999297 10.813151 2.800567 3 9 0 2.382595 9.366906 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112731 11.201109 5.092208 6 7 0 2.117570 10.929023 5.949317 7 7 0 2.699238 12.613263 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764183 4.213635 11.972956 10 6 0 3.042220 11.800591 5.588997 11 6 0 1.476796 12.202159 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055621 9.193679 4.182002 14 6 0 -1.352212 8.341263 4.377540 15 6 0 -1.363541 7.116945 3.455194 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183719 7.277525 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114990 6.362615 10.059540 22 6 0 0.815610 5.789131 10.909367 23 6 0 2.015264 5.284083 10.388634 24 6 0 2.268891 5.361918 9.013073 25 6 0 1.328600 5.934749 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296063 9.724348 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870529 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996885 11.854825 6.095009 33 1 0 0.828085 12.596885 3.501703 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211720 8.974572 4.140776 36 1 0 -2.733752 7.069972 8.956134 37 1 0 -1.028790 6.770004 10.479511 38 1 0 0.624081 5.737021 11.975681 39 1 0 3.197522 4.971240 8.610946 40 1 0 1.519688 5.988979 7.105925 41 1 0 1.957300 8.680200 2.419937 42 1 0 0.453407 10.828078 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085165 4.835914 45 1 0 -0.253854 10.109016 6.146634 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256678 6.513199 3.635047 48 1 0 -1.363557 7.424954 2.406751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195322 3.083104 1.348469 7 N 7.625229 5.329502 5.637039 4.488324 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684795 13.144405 9.009734 10.158725 10 C 7.206045 5.845278 6.167917 4.057589 2.080651 11 C 6.591857 4.021897 5.238922 3.800806 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333789 19 C 8.183772 11.568650 12.244534 7.975555 9.159448 20 C 3.979954 7.629229 9.471603 4.749108 6.043873 21 C 4.695788 8.720698 10.828841 6.073238 7.042209 22 C 6.069737 9.945708 11.625141 6.959517 7.950919 23 C 6.759702 10.211075 11.205363 6.762099 7.992364 24 C 6.292599 9.302075 9.900023 5.603859 7.127835 25 C 4.977783 7.982727 8.962361 4.465690 6.104513 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991424 6.920450 6.814224 4.782424 3.122707 33 H 6.776762 3.415755 5.039119 4.288980 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840442 37 H 4.419718 8.732417 11.359619 6.576984 7.296838 38 H 6.766781 10.808882 12.674554 7.981893 8.802115 39 H 7.118226 9.741425 9.737780 5.790565 7.452459 40 H 4.921526 7.361522 7.951027 3.613989 5.602408 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472428 2.619525 5.173623 47 H 3.462975 4.387732 6.570560 3.938629 5.954220 48 H 4.608687 3.469746 4.877631 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424525 0.000000 9 N 9.170168 11.255053 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941733 0.000000 11 C 2.201628 1.321097 5.659480 11.329782 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295084 4.407247 2.966600 10.004534 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357366 6.774982 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336374 18 C 5.232957 7.358979 1.377499 6.858758 6.538019 19 C 8.236734 10.379941 6.482613 1.162374 9.093420 20 C 5.620828 7.858183 2.461103 5.390009 6.842562 21 C 6.536844 8.789907 3.730630 4.829831 7.715265 22 C 7.260556 9.511178 4.874979 3.508204 8.330773 23 C 7.182154 9.390758 5.085882 2.591265 8.158188 24 C 6.356268 8.521676 4.248214 3.509325 7.333406 25 C 5.523107 7.716483 2.867577 4.831462 6.634418 26 C 4.024347 4.365369 4.423074 11.339432 4.652806 27 C 4.398194 4.471399 5.180075 11.507105 4.775507 28 C 5.483743 5.047999 6.529368 12.820883 5.623651 29 C 6.175335 5.506989 7.203678 13.910732 6.298126 30 C 5.915792 5.416897 6.684520 13.782178 6.205071 31 C 4.909003 4.866026 5.359353 12.562636 5.432108 32 H 2.100039 2.150098 6.347619 9.643246 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243618 5.022884 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139024 36 H 6.889742 8.921495 3.349247 7.712525 8.190130 37 H 6.907943 9.116556 4.071850 5.633648 8.111539 38 H 8.093482 10.325588 5.833748 3.490123 9.132579 39 H 6.614056 8.664808 4.888199 3.492589 7.469694 40 H 5.108741 7.194910 2.520194 5.646024 6.196290 41 H 4.188009 4.537489 4.923207 10.699308 4.577863 42 H 7.123001 6.232873 8.277093 14.912507 7.123520 43 H 6.712353 6.088911 7.445593 14.694865 6.974691 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516942 4.185358 2.759494 9.211198 3.746531 46 H 5.632350 6.953057 2.986135 9.629655 6.658037 47 H 6.632450 7.913462 3.468438 10.538476 7.736456 48 H 6.078365 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379553 4.264952 3.667700 4.343323 19 C 10.368305 8.960328 8.921263 8.914422 9.256571 20 C 7.381180 5.359479 5.277399 4.930074 5.474198 21 C 8.374821 6.405203 6.524101 6.142547 6.763525 22 C 9.253532 7.483977 7.589956 7.340135 7.878863 23 C 9.250478 7.671630 7.622059 7.537870 7.927692 24 C 8.360658 6.825199 6.589764 6.593712 6.867655 25 C 7.383512 5.626582 5.334346 5.232067 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995184 27 C 3.717939 3.581828 2.532475 3.619808 3.661769 28 C 4.380896 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356188 4.392498 3.848307 4.420306 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581278 4.861184 5.902129 34 H 4.384349 2.658529 1.921933 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621369 6.561138 6.817616 6.309319 7.040842 38 H 10.093682 8.347091 8.552889 8.271611 8.857399 39 H 8.606945 7.280578 6.930186 7.069573 7.210348 40 H 6.829383 5.136006 4.615304 4.607074 4.786769 41 H 4.007827 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004202 5.073351 4.697584 5.095393 5.348915 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063055 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862243 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935450 7.048813 8.888701 7.142668 33 H 5.722140 7.618958 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096285 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127896 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378940 5.135201 5.003145 9.874847 6.123346 45 H 2.552588 3.919492 3.531084 8.120786 4.475390 46 H 2.763942 4.792921 4.183513 8.565965 5.078977 47 H 2.689584 4.480674 4.392889 9.428873 5.578472 48 H 3.434301 5.703894 5.399617 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025011 7.915830 6.705351 27 C 8.696282 9.603537 9.356625 8.133941 7.049404 28 C 10.079066 10.986588 10.715478 9.471070 8.410978 29 C 10.840785 11.847957 11.703192 10.513520 9.372103 30 C 10.323626 11.430714 11.448783 10.353766 9.123391 31 C 8.969959 10.100845 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095473 7.325224 6.817634 33 H 9.097293 10.060773 10.115152 9.208467 8.151347 34 H 5.105029 5.998751 5.843248 4.725096 3.531857 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286504 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387660 6.404434 42 H 11.918161 12.914326 12.740725 11.530518 10.411037 43 H 11.054335 12.213628 12.314748 11.265667 10.002671 44 H 7.090159 8.247365 8.557003 7.778493 6.542490 45 H 5.419007 6.518342 6.813475 6.092262 4.902040 46 H 6.434165 7.420870 7.299970 6.144544 4.914868 47 H 6.773744 7.929625 8.085243 7.122456 5.811283 48 H 7.826407 8.928559 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623593 5.608481 6.429640 7.194213 7.206755 33 H 3.141586 3.656979 4.065562 4.061788 3.593020 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336220 9.142084 10.511770 11.159770 10.518182 38 H 10.051641 10.628419 12.013636 12.845583 12.382240 39 H 8.137888 8.171034 9.453977 10.588988 10.571214 40 H 5.884060 6.111594 7.450804 8.461086 8.304400 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439412 5.222376 47 H 4.004458 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924477 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471033 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960219 0.000000 35 H 2.828394 7.117701 4.771790 3.478053 0.000000 36 H 7.849493 8.739698 8.543083 5.218980 5.204583 37 H 9.141249 8.386696 9.278488 5.635011 6.814617 38 H 11.036386 9.131573 10.904479 7.023348 8.939196 39 H 9.432229 7.372426 9.479930 5.012383 8.078923 40 H 7.115635 6.447217 7.558648 2.743514 5.623992 41 H 3.368800 5.267287 4.217318 3.169806 4.519809 42 H 3.389592 7.975403 4.828795 6.929638 6.059533 43 H 2.135646 7.996788 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682092 3.640363 2.560000 45 H 4.103360 4.595574 3.788898 2.553411 3.023850 46 H 4.246711 7.401176 6.238237 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063951 7.871553 5.722857 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305983 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804676 10.087220 7.322781 5.421499 42 H 11.087156 12.242935 13.917231 11.564549 9.479896 43 H 9.721111 11.165611 13.133877 11.535414 9.225505 44 H 6.026062 7.104828 9.056881 8.291857 6.097296 45 H 4.824829 5.524795 7.339135 6.661950 4.586982 46 H 5.804355 6.869482 8.445810 6.372183 4.036747 47 H 5.371365 6.958473 8.858182 7.542248 5.155846 48 H 6.700586 8.106200 9.917874 8.081843 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906837 4.821750 48 H 3.550198 5.130731 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830059326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1641 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 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 -0.000000078 0.000000210 -0.000000019 2 9 0.000000245 0.000000810 0.000000473 3 9 -0.000000021 0.000000753 0.000000106 4 8 -0.000000033 0.000000082 -0.000000131 5 7 0.000000327 0.000000062 0.000000375 6 7 0.000000423 -0.000000411 0.000000513 7 7 0.000000373 -0.000000170 0.000000663 8 7 -0.000000157 -0.000000064 -0.000000203 9 7 -0.000000397 -0.000001697 -0.000000857 10 6 0.000000471 -0.000000432 0.000000524 11 6 0.000000501 0.000000119 0.000000685 12 6 0.000000293 0.000000066 0.000000343 13 6 0.000000106 0.000000344 0.000000161 14 6 -0.000000037 0.000000400 0.000000013 15 6 -0.000000250 0.000000593 -0.000000209 16 6 -0.000000075 0.000000197 -0.000000116 17 6 -0.000000081 -0.000000089 -0.000000243 18 6 -0.000000163 -0.000000345 -0.000000104 19 6 -0.000000550 -0.000001366 -0.000000921 20 6 -0.000000212 -0.000000553 -0.000000384 21 6 -0.000000181 -0.000000788 -0.000000431 22 6 -0.000000091 -0.000001127 -0.000000573 23 6 -0.000000303 -0.000001162 -0.000000568 24 6 -0.000000408 -0.000000929 -0.000000561 25 6 -0.000000246 -0.000000684 -0.000000472 26 6 0.000000115 0.000000540 0.000000213 27 6 0.000000053 0.000000520 0.000000105 28 6 0.000000026 0.000000761 0.000000220 29 6 0.000000159 0.000001014 0.000000362 30 6 0.000000223 0.000001017 0.000000457 31 6 0.000000136 0.000000829 0.000000369 32 1 0.000000487 -0.000000622 0.000000543 33 1 0.000000535 0.000000286 0.000000794 34 1 -0.000000097 -0.000000073 -0.000000040 35 1 0.000000029 0.000000608 0.000000145 36 1 -0.000000091 -0.000000243 -0.000000178 37 1 -0.000000125 -0.000000717 -0.000000293 38 1 -0.000000225 -0.000001231 -0.000000542 39 1 -0.000000440 -0.000000988 -0.000000728 40 1 -0.000000326 -0.000000483 -0.000000516 41 1 -0.000000060 0.000000353 -0.000000006 42 1 0.000000164 0.000001180 0.000000434 43 1 0.000000277 0.000001210 0.000000603 44 1 0.000000343 0.000000285 0.000000481 45 1 0.000000218 -0.000000024 0.000000351 46 1 -0.000000317 0.000000459 -0.000000359 47 1 -0.000000323 0.000000690 -0.000000317 48 1 -0.000000220 0.000000806 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000509 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 0.000000038 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= -1.68D-11 DEPred=-6.38D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00194 0.00293 0.00327 0.00406 0.00770 Eigenvalues --- 0.00946 0.00964 0.01078 0.01408 0.01647 Eigenvalues --- 0.01806 0.01921 0.02050 0.02066 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02185 0.02193 Eigenvalues --- 0.02203 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02266 0.02277 0.02295 0.02411 Eigenvalues --- 0.02452 0.02500 0.03187 0.04575 0.04747 Eigenvalues --- 0.04913 0.05052 0.05477 0.05542 0.05598 Eigenvalues --- 0.05749 0.05971 0.06636 0.06722 0.07261 Eigenvalues --- 0.07419 0.08534 0.08607 0.09814 0.12741 Eigenvalues --- 0.15015 0.15482 0.15783 0.15912 0.15952 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16052 0.16161 0.16959 0.18389 Eigenvalues --- 0.18997 0.19432 0.20710 0.21930 0.22194 Eigenvalues --- 0.22252 0.22936 0.23123 0.23509 0.23883 Eigenvalues --- 0.24346 0.24592 0.24845 0.24923 0.25039 Eigenvalues --- 0.25175 0.25348 0.25757 0.26362 0.26814 Eigenvalues --- 0.27549 0.28892 0.29559 0.29884 0.30739 Eigenvalues --- 0.32513 0.33365 0.34453 0.34506 0.34528 Eigenvalues --- 0.34661 0.34692 0.34796 0.35249 0.35357 Eigenvalues --- 0.35419 0.35444 0.35486 0.35496 0.35543 Eigenvalues --- 0.35668 0.35971 0.36004 0.36442 0.36903 Eigenvalues --- 0.39975 0.40710 0.41081 0.41991 0.42451 Eigenvalues --- 0.42967 0.44364 0.45500 0.45917 0.46761 Eigenvalues --- 0.46849 0.46983 0.47475 0.47696 0.48034 Eigenvalues --- 0.48106 0.48540 0.49167 0.51181 0.51728 Eigenvalues --- 0.52532 0.53974 0.54370 0.56628 0.59590 Eigenvalues --- 0.62731 0.67952 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.91601815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94156249D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.312554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975537 6.693351 2 9 0 -1.999296 10.813146 2.800568 3 9 0 2.382605 9.366921 -0.039965 4 8 0 1.081474 8.427445 4.474813 5 7 0 1.112724 11.201110 5.092208 6 7 0 2.117577 10.929018 5.949300 7 7 0 2.699211 12.613289 4.557546 8 7 0 -0.488849 7.381081 6.490147 9 7 0 3.764176 4.213627 11.972958 10 6 0 3.042215 11.800602 5.588982 11 6 0 1.476768 12.202179 4.271327 12 6 0 -0.110677 10.433579 5.114465 13 6 0 -0.055618 9.193674 4.182002 14 6 0 -1.352208 8.341255 4.377536 15 6 0 -1.363532 7.116938 3.455190 16 6 0 -1.474792 7.893208 5.807156 17 6 0 -2.183717 7.277526 8.049445 18 6 0 -0.864188 7.032599 7.768890 19 6 0 2.979992 4.694072 11.262084 20 6 0 0.123379 6.438855 8.679762 21 6 0 -0.114973 6.362654 10.059544 22 6 0 0.815627 5.789170 10.909373 23 6 0 2.015260 5.284079 10.388635 24 6 0 2.268869 5.361872 9.013068 25 6 0 1.328580 5.934705 8.171802 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182928 9.292711 1.975279 28 6 0 1.296071 9.724358 0.662988 29 6 0 0.330580 10.509360 0.053113 30 6 0 -0.787956 10.870532 0.796548 31 6 0 -0.899098 10.438701 2.107759 32 1 0 3.996885 11.854836 6.094983 33 1 0 0.828043 12.596913 3.501732 34 1 0 0.904313 7.985725 5.327958 35 1 0 -2.211717 8.974562 4.140771 36 1 0 -2.733749 7.069974 8.956133 37 1 0 -1.028756 6.770079 10.479518 38 1 0 0.624112 5.737092 11.975691 39 1 0 3.197485 4.971161 8.610939 40 1 0 1.519655 5.988904 7.105915 41 1 0 1.957308 8.680206 2.419940 42 1 0 0.453415 10.828090 -0.975813 43 1 0 -1.575995 11.482670 0.371982 44 1 0 -0.940593 11.085153 4.835921 45 1 0 -0.253851 10.109006 6.146637 46 1 0 -0.481158 6.499085 3.637251 47 1 0 -2.256669 6.513190 3.635040 48 1 0 -1.363545 7.424947 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912913 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439563 3.884173 5.596075 2.841720 0.000000 6 N 5.924573 5.184262 6.195295 3.083098 1.348469 7 N 7.625222 5.329488 5.637043 4.488342 2.190217 8 N 2.553774 5.260561 7.404808 2.760862 4.371715 9 N 9.343261 12.684794 13.144410 9.009735 10.158732 10 C 7.206047 5.845267 6.167896 4.057594 2.080651 11 C 6.591845 4.021886 5.238937 3.800827 1.344810 12 C 4.083765 3.010825 5.824291 2.419702 1.444407 13 C 4.031162 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712795 3.807188 5.595720 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260118 17 C 1.713265 6.331297 9.521315 4.976121 5.916611 18 C 2.540814 6.345488 8.773195 4.072117 5.333788 19 C 8.183771 11.568648 12.244539 7.975556 9.159455 20 C 3.979953 7.629226 9.471606 4.749109 6.043875 21 C 4.695789 8.720681 10.828832 6.073225 7.042182 22 C 6.069738 9.945694 11.625134 6.959506 7.950898 23 C 6.759701 10.211073 11.205368 6.762101 7.992370 24 C 6.292597 9.302084 9.900039 5.603874 7.127869 25 C 4.977781 7.982737 8.962377 4.465707 6.104549 26 C 5.259926 2.372855 3.623704 2.356658 3.012483 27 C 6.418206 3.622067 2.346475 2.647007 3.655429 28 C 7.587694 4.076046 1.342557 4.032126 4.672515 29 C 7.833788 3.615124 2.350454 4.944658 5.146139 30 C 6.920194 2.342378 3.607361 4.795110 4.708988 31 C 5.599933 1.353007 4.065834 3.683851 3.679081 32 H 7.991430 6.920439 6.814192 4.782425 3.122707 33 H 6.776742 3.415743 5.039160 4.289007 2.135163 34 H 4.102362 4.776291 5.736520 0.976913 3.230746 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448124 7.241666 10.601077 6.039941 6.840436 37 H 4.419720 8.732388 11.359599 6.576961 7.296786 38 H 6.766782 10.808860 12.674539 7.981876 8.802078 39 H 7.118224 9.741444 9.737807 5.790591 7.452514 40 H 4.921522 7.361544 7.951056 3.614026 5.602473 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115122 43 H 7.361157 2.554501 4.507395 5.764526 5.439579 44 H 4.149039 2.310303 6.145749 3.358953 2.072496 45 H 3.492317 3.839084 6.765770 2.721348 2.042557 46 H 4.205340 4.649290 5.472435 2.619522 5.173625 47 H 3.462983 4.387733 6.570564 3.938628 5.954221 48 H 4.608692 3.469750 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435519 6.424536 0.000000 9 N 9.170181 11.255079 7.627726 0.000000 10 C 1.320773 1.357193 5.728234 9.941758 0.000000 11 C 2.201628 1.321097 5.659487 11.329798 2.085210 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295077 4.407253 2.966600 10.004534 4.286284 14 C 4.605037 5.890388 2.475974 10.045154 5.722379 15 C 5.733294 6.923218 3.169512 10.357363 6.774982 16 C 4.705472 6.423627 1.304161 8.888376 5.976510 17 C 6.020394 8.031607 2.305366 7.756215 7.336379 18 C 5.232965 7.358984 1.377499 6.858757 6.538030 19 C 8.236747 10.379965 6.482612 1.162374 9.093444 20 C 5.620838 7.858194 2.461103 5.390008 6.842576 21 C 6.536824 8.789883 3.730626 4.829831 7.715246 22 C 7.260540 9.511162 4.874976 3.508204 8.330760 23 C 7.182167 9.390778 5.085882 2.591264 8.158209 24 C 6.356311 8.521732 4.248217 3.509324 7.333462 25 C 5.523151 7.716538 2.867580 4.831462 6.634474 26 C 4.024332 4.365369 4.423074 11.339432 4.652795 27 C 4.398172 4.471404 5.180077 11.507108 4.775491 28 C 5.483718 5.047999 6.529369 12.820886 5.623630 29 C 6.175313 5.506981 7.203679 13.910735 6.298104 30 C 5.915775 5.416884 6.684520 13.782178 6.205052 31 C 4.908989 4.866017 5.359353 12.562636 5.432093 32 H 2.100039 2.150098 6.347633 9.643279 1.081838 33 H 3.230380 2.148552 6.153838 12.274446 3.145358 34 H 3.243617 5.022902 1.912374 8.158649 4.380872 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889748 8.921489 3.349247 7.712521 8.190134 37 H 6.907898 9.116501 4.071843 5.633649 8.111491 38 H 8.093450 10.325551 5.833744 3.490123 9.132547 39 H 6.614121 8.664895 4.888204 3.492588 7.469779 40 H 5.108816 7.195000 2.520201 5.646024 6.196379 41 H 4.187986 4.537501 4.923210 10.699311 4.577851 42 H 7.122977 6.232864 8.277094 14.912509 7.123496 43 H 6.712338 6.088894 7.445593 14.694865 6.974671 44 H 3.258280 3.957380 4.081750 10.967680 4.116032 45 H 2.516949 4.185358 2.759491 9.211191 3.746535 46 H 5.632344 6.953069 2.986133 9.629652 6.658039 47 H 6.632448 7.913467 3.468438 10.538475 7.736458 48 H 6.078356 6.931869 4.176263 11.318944 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377467 1.552380 0.000000 14 C 4.787601 2.542102 1.563969 0.000000 15 C 5.881587 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965487 2.519205 1.503191 2.479258 17 C 7.205938 4.782497 4.812229 3.912268 4.669654 18 C 6.666152 4.379546 4.264950 3.667700 4.343324 19 C 10.368319 8.960324 8.921262 8.914421 9.256569 20 C 7.381183 5.359473 5.277397 4.930074 5.474199 21 C 8.374792 6.405174 6.524086 6.142542 6.763530 22 C 9.253510 7.483952 7.589943 7.340131 7.878867 23 C 9.250489 7.671626 7.622058 7.537870 7.927690 24 C 8.360702 6.825215 6.589776 6.593715 6.867649 25 C 7.383556 5.626601 5.334359 5.232070 5.558019 26 C 3.298784 2.514297 1.523581 2.534667 2.995186 27 C 3.717954 3.581827 2.532475 3.619809 3.661773 28 C 4.380908 4.722031 3.806855 4.766993 4.654946 29 C 4.687506 5.081115 4.350621 5.121825 5.094377 30 C 4.356185 4.392498 3.848308 4.420306 4.635638 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211915 6.626286 7.625632 33 H 1.081173 2.856941 3.581292 4.861188 5.902143 34 H 4.384366 2.658529 1.921933 2.474185 3.066785 35 H 4.903007 2.737002 2.167597 1.093569 2.154115 36 H 8.124986 5.740449 5.871526 4.948571 5.669222 37 H 8.621311 6.561089 6.817589 6.309310 7.040850 38 H 10.093641 8.347055 8.552869 8.271605 8.857406 39 H 8.607016 7.280610 6.930208 7.069578 7.210339 40 H 6.829460 5.136049 4.615334 4.607082 4.786755 41 H 4.007848 3.822479 2.724038 3.860047 3.813597 42 H 5.519769 6.129056 5.434472 6.172761 6.058691 43 H 5.004193 5.073351 4.697584 5.095393 5.348918 44 H 2.722159 1.091281 2.188260 2.812209 4.222798 45 H 3.300486 1.091433 2.176446 2.731492 4.174656 46 H 6.063069 4.218964 2.781842 2.168026 1.092461 47 H 6.834326 4.707805 3.511238 2.170524 1.092955 48 H 5.862251 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607509 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798744 24 C 5.540806 4.942047 3.762360 2.451474 2.423657 25 C 4.157666 3.762230 2.485145 3.717011 1.401678 26 C 3.860751 6.240825 5.750403 10.284734 6.757687 27 C 4.868815 7.231235 6.547115 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983750 8.546845 12.902635 9.541017 30 C 5.868764 8.213547 7.959215 12.722954 9.089299 31 C 4.527305 6.851781 6.606902 11.482586 7.761150 32 H 6.761405 7.935461 7.048828 8.888732 7.142688 33 H 5.722138 7.618941 7.213451 11.283122 8.076523 34 H 2.428648 4.176598 3.161359 7.096286 3.773228 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826110 2.738009 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673442 3.406809 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033083 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752880 6.897269 42 H 7.638074 10.050684 9.623495 13.920341 10.611524 43 H 6.514260 8.774736 8.661642 13.617503 9.866466 44 H 3.378931 5.135184 5.003133 9.874840 6.123335 45 H 2.552588 3.919482 3.531076 8.120779 4.475380 46 H 2.763942 4.792925 4.183514 8.565962 5.078977 47 H 2.689585 4.480681 4.392893 9.428871 5.578474 48 H 3.434301 5.703898 5.399618 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031550 9.072265 9.025011 7.915843 6.705365 27 C 8.696270 9.603527 9.356627 8.133956 7.049420 28 C 10.079055 10.986579 10.715481 9.471085 8.410993 29 C 10.840772 11.847947 11.703193 10.513534 9.372117 30 C 10.323612 11.430702 11.448783 10.353778 9.123404 31 C 8.969944 10.100833 10.180203 9.137478 7.875351 32 H 7.923963 8.372041 8.095502 7.325288 6.817696 33 H 9.097261 10.060748 10.115160 9.208508 8.151386 34 H 5.105018 5.998742 5.843248 4.725109 3.531874 35 H 6.800756 8.070038 8.397787 7.540986 6.166332 36 H 2.928448 4.248961 5.272056 5.286496 4.290284 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040575 8.662399 7.387676 6.404451 42 H 11.918149 12.914316 12.740727 11.530532 10.411052 43 H 11.054320 12.213615 12.314747 11.265679 10.002683 44 H 7.090125 8.247336 8.556995 7.778505 6.542504 45 H 5.418974 6.518314 6.813467 6.092275 4.902057 46 H 6.434171 7.420875 7.299968 6.144535 4.914858 47 H 6.773757 7.929636 8.085243 7.122445 5.811271 48 H 7.826410 8.928561 8.928056 7.816277 6.534847 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623578 5.608458 6.429611 7.194184 7.206731 33 H 3.141608 3.657014 4.065598 4.061813 3.593030 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099466 36 H 7.294926 8.307421 9.594866 10.024134 9.209190 37 H 8.336195 9.142062 10.511747 11.159746 10.518156 38 H 10.051622 10.628402 12.013619 12.845566 12.382220 39 H 8.137911 8.171060 9.454003 10.589012 10.571236 40 H 5.884088 6.111625 7.450833 8.461114 8.304425 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988165 4.926235 4.982235 4.047950 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321332 3.651804 4.733621 5.439418 5.222381 47 H 4.004460 4.723491 5.636191 5.957636 5.403756 48 H 2.662980 3.187355 3.924480 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471016 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012221 4.960239 0.000000 35 H 2.828393 7.117701 4.771785 3.478054 0.000000 36 H 7.849490 8.739710 8.543062 5.218980 5.204583 37 H 9.141222 8.386654 9.278426 5.634990 6.814606 38 H 11.036366 9.131545 10.904435 7.023333 8.939190 39 H 9.432250 7.372521 9.479997 5.012404 8.078929 40 H 7.115661 6.447311 7.558720 2.743551 5.624000 41 H 3.368800 5.267266 4.217357 3.169807 4.519809 42 H 3.389592 7.975371 4.828819 6.929638 6.059532 43 H 2.135645 7.996764 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682079 3.640362 2.559997 45 H 4.103362 4.595579 3.788891 2.553410 3.023855 46 H 4.246715 7.401174 6.238259 2.643504 3.062083 47 H 4.425519 8.584372 6.822382 3.876356 2.513193 48 H 3.063954 7.871545 5.722874 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306001 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301089 4.958710 4.304702 0.000000 40 H 4.762716 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804655 10.087205 7.322809 5.421533 42 H 11.087155 12.242912 13.917214 11.564573 9.479922 43 H 9.721107 11.165583 13.133856 11.535436 9.225528 44 H 6.026045 7.104774 9.056841 8.291884 6.097331 45 H 4.824819 5.524741 7.339095 6.661978 4.587022 46 H 5.804359 6.869491 8.445817 6.372169 4.036727 47 H 5.371373 6.958494 8.858199 7.542230 5.155819 48 H 6.700591 8.106205 9.917879 8.081835 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982106 4.526423 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490738 6.394847 6.057785 4.762342 4.402296 47 H 4.891833 6.871891 5.983860 4.906833 4.821752 48 H 3.550199 5.130735 4.544284 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828828305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000027 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2389 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2452 1405. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000011 0.000000207 0.000000010 2 9 0.000000277 0.000000806 0.000000477 3 9 0.000000000 0.000000736 0.000000093 4 8 0.000000013 0.000000105 -0.000000073 5 7 0.000000402 -0.000000145 0.000000578 6 7 0.000000226 -0.000000192 0.000000396 7 7 0.000000732 -0.000000136 0.000000726 8 7 -0.000000114 -0.000000069 -0.000000252 9 7 -0.000000472 -0.000001670 -0.000000921 10 6 0.000000420 -0.000000426 0.000000509 11 6 0.000000397 0.000000003 0.000000677 12 6 0.000000281 0.000000154 0.000000336 13 6 0.000000009 0.000000332 0.000000082 14 6 -0.000000050 0.000000370 -0.000000018 15 6 -0.000000240 0.000000637 -0.000000213 16 6 -0.000000121 0.000000179 0.000000016 17 6 -0.000000151 -0.000000131 -0.000000153 18 6 -0.000000130 -0.000000229 -0.000000324 19 6 -0.000000285 -0.000001482 -0.000000678 20 6 -0.000000193 -0.000000580 -0.000000427 21 6 -0.000000200 -0.000000803 -0.000000341 22 6 -0.000000321 -0.000001065 -0.000000513 23 6 -0.000000314 -0.000001162 -0.000000666 24 6 -0.000000325 -0.000000913 -0.000000654 25 6 -0.000000315 -0.000000602 -0.000000545 26 6 0.000000078 0.000000530 0.000000210 27 6 0.000000000 0.000000535 0.000000149 28 6 0.000000031 0.000000773 0.000000196 29 6 0.000000164 0.000000999 0.000000364 30 6 0.000000189 0.000001026 0.000000499 31 6 0.000000174 0.000000783 0.000000390 32 1 0.000000466 -0.000000615 0.000000527 33 1 0.000000488 0.000000328 0.000000702 34 1 -0.000000091 -0.000000102 -0.000000028 35 1 0.000000038 0.000000600 0.000000147 36 1 -0.000000147 -0.000000229 -0.000000205 37 1 -0.000000127 -0.000000781 -0.000000293 38 1 -0.000000239 -0.000001271 -0.000000522 39 1 -0.000000396 -0.000000965 -0.000000741 40 1 -0.000000291 -0.000000462 -0.000000490 41 1 -0.000000055 0.000000342 -0.000000010 42 1 0.000000158 0.000001186 0.000000421 43 1 0.000000287 0.000001212 0.000000586 44 1 0.000000334 0.000000302 0.000000544 45 1 0.000000263 -0.000000064 0.000000271 46 1 -0.000000323 0.000000455 -0.000000359 47 1 -0.000000316 0.000000695 -0.000000316 48 1 -0.000000224 0.000000802 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001670 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000037 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= -2.82D-11 DEPred=-1.31D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 Eigenvalues --- 0.00191 0.00309 0.00328 0.00407 0.00760 Eigenvalues --- 0.00948 0.00959 0.01075 0.01411 0.01648 Eigenvalues --- 0.01806 0.01920 0.02051 0.02068 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02185 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02266 0.02278 0.02295 0.02407 Eigenvalues --- 0.02454 0.02500 0.03181 0.04575 0.04743 Eigenvalues --- 0.04875 0.05052 0.05480 0.05545 0.05595 Eigenvalues --- 0.05767 0.05951 0.06606 0.06722 0.07265 Eigenvalues --- 0.07412 0.08530 0.08606 0.09808 0.12751 Eigenvalues --- 0.15058 0.15479 0.15739 0.15915 0.15951 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16026 0.16052 0.16163 0.16962 0.18354 Eigenvalues --- 0.18976 0.19431 0.20719 0.21917 0.22133 Eigenvalues --- 0.22223 0.22931 0.23121 0.23506 0.23885 Eigenvalues --- 0.24345 0.24587 0.24847 0.24922 0.25039 Eigenvalues --- 0.25174 0.25348 0.25757 0.26338 0.26840 Eigenvalues --- 0.27566 0.28894 0.29558 0.29906 0.30751 Eigenvalues --- 0.32520 0.33374 0.34451 0.34505 0.34524 Eigenvalues --- 0.34647 0.34695 0.34795 0.35255 0.35358 Eigenvalues --- 0.35419 0.35443 0.35486 0.35496 0.35545 Eigenvalues --- 0.35669 0.35971 0.36011 0.36437 0.36886 Eigenvalues --- 0.39941 0.40734 0.41069 0.42002 0.42449 Eigenvalues --- 0.42971 0.44341 0.45502 0.45840 0.46752 Eigenvalues --- 0.46838 0.46982 0.47483 0.47704 0.47996 Eigenvalues --- 0.48100 0.48554 0.49149 0.51125 0.51702 Eigenvalues --- 0.52514 0.53965 0.54361 0.56643 0.59602 Eigenvalues --- 0.62787 0.67885 1.26494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.11102082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91121596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.465743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813151 2.800567 3 9 0 2.382594 9.366905 -0.039971 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112731 11.201109 5.092207 6 7 0 2.117569 10.929023 5.949318 7 7 0 2.699239 12.613262 4.557541 8 7 0 -0.488850 7.381090 6.490150 9 7 0 3.764183 4.213635 11.972955 10 6 0 3.042220 11.800591 5.588998 11 6 0 1.476797 12.202158 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055621 9.193680 4.182002 14 6 0 -1.352212 8.341263 4.377540 15 6 0 -1.363541 7.116945 3.455194 16 6 0 -1.474794 7.893216 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262082 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114991 6.362613 10.059539 22 6 0 0.815610 5.789130 10.909367 23 6 0 2.015265 5.284083 10.388634 24 6 0 2.268891 5.361919 9.013073 25 6 0 1.328601 5.934750 8.171808 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292705 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996884 11.854826 6.095011 33 1 0 0.828087 12.596884 3.501701 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211721 8.974572 4.140776 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028791 6.770001 10.479511 38 1 0 0.624080 5.737018 11.975680 39 1 0 3.197523 4.971242 8.610946 40 1 0 1.519690 5.988981 7.105925 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253854 10.109017 6.146633 46 1 0 -0.481167 6.499092 3.637253 47 1 0 -2.256678 6.513199 3.635048 48 1 0 -1.363557 7.424954 2.406751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924567 5.184269 6.195324 3.083105 1.348469 7 N 7.625229 5.329502 5.637040 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343262 12.684796 13.144405 9.009734 10.158725 10 C 7.206044 5.845278 6.167919 4.057589 2.080651 11 C 6.591857 4.021897 5.238921 3.800805 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712790 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916617 18 C 2.540814 6.345493 8.773193 4.072117 5.333789 19 C 8.183772 11.568650 12.244534 7.975555 9.159448 20 C 3.979954 7.629230 9.471603 4.749108 6.043874 21 C 4.695788 8.720698 10.828842 6.073239 7.042210 22 C 6.069737 9.945709 11.625141 6.959517 7.950921 23 C 6.759702 10.211075 11.205363 6.762100 7.992365 24 C 6.292599 9.302075 9.900022 5.603859 7.127835 25 C 4.977784 7.982727 8.962360 4.465690 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991423 6.920451 6.814227 4.782424 3.122707 33 H 6.776763 3.415756 5.039117 4.288978 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241672 10.601075 6.039942 6.840442 37 H 4.419718 8.732418 11.359620 6.576985 7.296840 38 H 6.766780 10.808882 12.674554 7.981893 8.802117 39 H 7.118226 9.741425 9.737779 5.790565 7.452457 40 H 4.921527 7.361521 7.951026 3.613988 5.602406 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170168 11.255053 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941733 0.000000 11 C 2.201628 1.321097 5.659480 11.329782 2.085211 12 C 2.430539 3.599551 3.369462 10.036997 3.469098 13 C 3.295084 4.407247 2.966600 10.004535 4.286286 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020387 8.031611 2.305366 7.756217 7.336373 18 C 5.232956 7.358978 1.377499 6.858758 6.538019 19 C 8.236734 10.379941 6.482613 1.162374 9.093419 20 C 5.620828 7.858183 2.461103 5.390008 6.842561 21 C 6.536845 8.789908 3.730630 4.829831 7.715265 22 C 7.260557 9.511179 4.874979 3.508204 8.330773 23 C 7.182154 9.390758 5.085882 2.591264 8.158187 24 C 6.356268 8.521674 4.248214 3.509325 7.333404 25 C 5.523105 7.716482 2.867576 4.831462 6.634417 26 C 4.024348 4.365370 4.423073 11.339432 4.652807 27 C 4.398195 4.471400 5.180075 11.507105 4.775508 28 C 5.483744 5.048000 6.529367 12.820883 5.623653 29 C 6.175336 5.506990 7.203678 13.910733 6.298128 30 C 5.915793 5.416898 6.684520 13.782178 6.205072 31 C 4.909003 4.866027 5.359353 12.562636 5.432109 32 H 2.100039 2.150098 6.347618 9.643245 1.081838 33 H 3.230380 2.148553 6.153833 12.274432 3.145358 34 H 3.243618 5.022884 1.912372 8.158649 4.380863 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889741 8.921495 3.349247 7.712525 8.190129 37 H 6.907944 9.116558 4.071850 5.633648 8.111540 38 H 8.093483 10.325590 5.833749 3.490123 9.132580 39 H 6.614055 8.664805 4.888199 3.492589 7.469692 40 H 5.108739 7.194908 2.520194 5.646024 6.196287 41 H 4.188010 4.537489 4.923207 10.699308 4.577865 42 H 7.123002 6.232874 8.277093 14.912507 7.123522 43 H 6.712354 6.088912 7.445594 14.694865 6.974692 44 H 3.258277 3.957386 4.081757 10.967687 4.116032 45 H 2.516941 4.185358 2.759494 9.211199 3.746530 46 H 5.632351 6.953056 2.986135 9.629655 6.658038 47 H 6.632450 7.913462 3.468438 10.538476 7.736457 48 H 6.078366 6.931865 4.176264 11.318947 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666153 4.379553 4.264952 3.667700 4.343322 19 C 10.368305 8.960328 8.921263 8.914421 9.256571 20 C 7.381180 5.359480 5.277399 4.930074 5.474198 21 C 8.374822 6.405205 6.524102 6.142547 6.763525 22 C 9.253533 7.483978 7.589956 7.340135 7.878862 23 C 9.250478 7.671631 7.622060 7.537870 7.927691 24 C 8.360657 6.825199 6.589764 6.593712 6.867655 25 C 7.383511 5.626582 5.334345 5.232067 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995184 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420306 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625635 33 H 1.081173 2.856943 3.581277 4.861183 5.902129 34 H 4.384348 2.658530 1.921933 2.474184 3.066787 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.124999 5.740460 5.871529 4.948571 5.669217 37 H 8.621371 6.561140 6.817617 6.309319 7.040842 38 H 10.093684 8.347093 8.552890 8.271611 8.857399 39 H 8.606943 7.280578 6.930186 7.069572 7.210348 40 H 6.829381 5.136005 4.615303 4.607074 4.786769 41 H 4.007826 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004202 5.073350 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063054 4.218965 2.781842 2.168027 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284734 6.757688 27 C 4.868814 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959217 12.722953 9.089301 31 C 4.527306 6.851785 6.606904 11.482586 7.761152 32 H 6.761396 7.935449 7.048812 8.888700 7.142667 33 H 5.722140 7.618959 7.213456 11.283110 8.076523 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514262 8.774740 8.661645 13.617504 9.866468 44 H 3.378940 5.135201 5.003146 9.874848 6.123347 45 H 2.552588 3.919492 3.531084 8.120786 4.475390 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480673 4.392889 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025011 7.915830 6.705350 27 C 8.696282 9.603537 9.356625 8.133941 7.049403 28 C 10.079067 10.986589 10.715478 9.471070 8.410977 29 C 10.840785 11.847957 11.703192 10.513520 9.372103 30 C 10.323627 11.430715 11.448783 10.353766 9.123391 31 C 8.969960 10.100846 10.180204 9.137466 7.875338 32 H 7.923976 8.372048 8.095472 7.325222 6.817633 33 H 9.097295 10.060774 10.115152 9.208466 8.151346 34 H 5.105030 5.998752 5.843248 4.725096 3.531857 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662395 7.387659 6.404433 42 H 11.918162 12.914326 12.740725 11.530517 10.411037 43 H 11.054336 12.213629 12.314748 11.265667 10.002671 44 H 7.090160 8.247366 8.557004 7.778493 6.542490 45 H 5.419008 6.518343 6.813476 6.092262 4.902040 46 H 6.434164 7.420870 7.299970 6.144544 4.914868 47 H 6.773743 7.929625 8.085243 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429642 7.194215 7.206756 33 H 3.141585 3.656977 4.065560 4.061786 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336221 9.142085 10.511770 11.159771 10.518183 38 H 10.051642 10.628419 12.013636 12.845584 12.382240 39 H 8.137888 8.171033 9.453976 10.588987 10.571213 40 H 5.884059 6.111593 7.450803 8.461086 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723487 5.636188 5.957633 5.403754 48 H 2.662978 3.187352 3.924477 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960218 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849493 8.739697 8.543084 5.218980 5.204583 37 H 9.141250 8.386697 9.278491 5.635011 6.814617 38 H 11.036386 9.131574 10.904481 7.023348 8.939196 39 H 9.432228 7.372424 9.479928 5.012382 8.078922 40 H 7.115634 6.447214 7.558646 2.743513 5.623992 41 H 3.368800 5.267289 4.217316 3.169806 4.519809 42 H 3.389592 7.975405 4.828794 6.929638 6.059533 43 H 2.135646 7.996789 4.100765 6.553034 4.571491 44 H 2.804012 5.153283 2.682093 3.640364 2.560001 45 H 4.103360 4.595573 3.788898 2.553411 3.023850 46 H 4.246711 7.401176 6.238236 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063951 7.871554 5.722856 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804676 10.087220 7.322780 5.421498 42 H 11.087156 12.242936 13.917232 11.564548 9.479895 43 H 9.721111 11.165612 13.133877 11.535414 9.225504 44 H 6.026062 7.104830 9.056883 8.291857 6.097295 45 H 4.824829 5.524797 7.339136 6.661949 4.586981 46 H 5.804355 6.869481 8.445809 6.372183 4.036747 47 H 5.371364 6.958472 8.858181 7.542249 5.155846 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057781 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830142139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2792 367. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000063 0.000000183 0.000000022 2 9 0.000000228 0.000000813 0.000000479 3 9 -0.000000038 0.000000761 0.000000118 4 8 -0.000000003 0.000000079 -0.000000195 5 7 0.000000168 0.000000075 0.000000290 6 7 0.000000546 -0.000000466 0.000000648 7 7 0.000000278 -0.000000261 0.000000716 8 7 -0.000000107 -0.000000092 -0.000000180 9 7 -0.000000475 -0.000001645 -0.000000931 10 6 0.000000486 -0.000000344 0.000000408 11 6 0.000000670 0.000000223 0.000000692 12 6 0.000000293 -0.000000005 0.000000318 13 6 0.000000142 0.000000362 0.000000195 14 6 -0.000000025 0.000000369 -0.000000002 15 6 -0.000000253 0.000000595 -0.000000199 16 6 -0.000000149 0.000000246 -0.000000181 17 6 -0.000000046 -0.000000069 -0.000000286 18 6 -0.000000222 -0.000000387 0.000000045 19 6 -0.000000150 -0.000001621 -0.000000557 20 6 -0.000000217 -0.000000547 -0.000000365 21 6 -0.000000202 -0.000000752 -0.000000578 22 6 -0.000000312 -0.000001022 -0.000000506 23 6 -0.000000454 -0.000001072 -0.000000673 24 6 -0.000000391 -0.000000903 -0.000000843 25 6 -0.000000343 -0.000000645 -0.000000459 26 6 0.000000119 0.000000538 0.000000229 27 6 0.000000106 0.000000503 0.000000060 28 6 -0.000000001 0.000000778 0.000000202 29 6 0.000000171 0.000001006 0.000000381 30 6 0.000000254 0.000001007 0.000000434 31 6 0.000000085 0.000000875 0.000000325 32 1 0.000000452 -0.000000636 0.000000534 33 1 0.000000523 0.000000278 0.000000809 34 1 -0.000000119 -0.000000090 0.000000014 35 1 0.000000024 0.000000623 0.000000144 36 1 -0.000000059 -0.000000243 -0.000000206 37 1 -0.000000092 -0.000000721 -0.000000287 38 1 -0.000000192 -0.000001245 -0.000000485 39 1 -0.000000387 -0.000001026 -0.000000707 40 1 -0.000000317 -0.000000497 -0.000000510 41 1 -0.000000060 0.000000352 0.000000007 42 1 0.000000163 0.000001176 0.000000448 43 1 0.000000276 0.000001207 0.000000610 44 1 0.000000335 0.000000298 0.000000465 45 1 0.000000206 -0.000000022 0.000000398 46 1 -0.000000307 0.000000461 -0.000000357 47 1 -0.000000326 0.000000689 -0.000000317 48 1 -0.000000219 0.000000812 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001645 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000059 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= -6.82D-12 DEPred=-1.47D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 Eigenvalues --- 0.00197 0.00290 0.00328 0.00407 0.00775 Eigenvalues --- 0.00945 0.00968 0.01073 0.01410 0.01647 Eigenvalues --- 0.01806 0.01921 0.02051 0.02067 0.02079 Eigenvalues --- 0.02139 0.02152 0.02173 0.02185 0.02193 Eigenvalues --- 0.02203 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02266 0.02277 0.02295 0.02412 Eigenvalues --- 0.02453 0.02500 0.03187 0.04575 0.04746 Eigenvalues --- 0.04921 0.05051 0.05477 0.05540 0.05598 Eigenvalues --- 0.05739 0.05985 0.06657 0.06725 0.07261 Eigenvalues --- 0.07425 0.08514 0.08603 0.09816 0.12738 Eigenvalues --- 0.14998 0.15478 0.15792 0.15909 0.15952 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16025 0.16052 0.16158 0.16950 0.18435 Eigenvalues --- 0.18992 0.19424 0.20682 0.21937 0.22192 Eigenvalues --- 0.22309 0.22932 0.23119 0.23510 0.23881 Eigenvalues --- 0.24343 0.24602 0.24846 0.24921 0.25039 Eigenvalues --- 0.25170 0.25348 0.25750 0.26372 0.26811 Eigenvalues --- 0.27538 0.28892 0.29558 0.29877 0.30739 Eigenvalues --- 0.32517 0.33369 0.34455 0.34507 0.34533 Eigenvalues --- 0.34686 0.34695 0.34797 0.35261 0.35357 Eigenvalues --- 0.35419 0.35443 0.35487 0.35496 0.35547 Eigenvalues --- 0.35669 0.35972 0.36005 0.36460 0.36918 Eigenvalues --- 0.39897 0.40742 0.41175 0.42074 0.42448 Eigenvalues --- 0.42955 0.44425 0.45499 0.45791 0.46732 Eigenvalues --- 0.46831 0.46983 0.47484 0.47701 0.48000 Eigenvalues --- 0.48095 0.48554 0.49117 0.51185 0.51698 Eigenvalues --- 0.52594 0.53984 0.54366 0.56641 0.59583 Eigenvalues --- 0.62703 0.67958 1.26527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.18693770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96735287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 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0.01353 D29 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D30 0.92238 0.00000 0.00000 0.00001 0.00001 0.92239 D31 3.03908 0.00000 0.00000 0.00001 0.00001 3.03909 D32 -1.13062 0.00000 0.00000 0.00001 0.00001 -1.13061 D33 3.05157 0.00000 0.00000 0.00001 0.00001 3.05158 D34 -1.11491 0.00000 0.00000 0.00001 0.00001 -1.11490 D35 0.99857 0.00000 0.00000 0.00001 0.00001 0.99858 D36 -1.14310 0.00000 0.00000 0.00001 0.00001 -1.14309 D37 0.97360 -0.00000 0.00000 0.00001 0.00001 0.97361 D38 3.08708 0.00000 0.00000 0.00001 0.00001 3.08709 D39 -1.05210 -0.00000 0.00000 0.00000 0.00000 -1.05209 D40 1.07622 0.00000 0.00000 0.00000 0.00000 1.07623 D41 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D42 3.11992 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.03494 0.00000 0.00000 0.00000 0.00000 -1.03494 D44 1.02936 -0.00000 0.00000 0.00000 0.00000 1.02936 D45 1.01390 0.00000 0.00000 0.00000 0.00000 1.01391 D46 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D47 -1.07667 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01459 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 0.00000 0.00000 3.12632 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.605290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.975537 6.693350 2 9 0 -1.999295 10.813144 2.800569 3 9 0 2.382608 9.366926 -0.039964 4 8 0 1.081476 8.427444 4.474812 5 7 0 1.112722 11.201112 5.092207 6 7 0 2.117579 10.929019 5.949293 7 7 0 2.699200 12.613300 4.557547 8 7 0 -0.488848 7.381079 6.490146 9 7 0 3.764173 4.213622 11.972960 10 6 0 3.042211 11.800609 5.588977 11 6 0 1.476758 12.202187 4.271330 12 6 0 -0.110677 10.433577 5.114466 13 6 0 -0.055616 9.193673 4.182002 14 6 0 -1.352206 8.341253 4.377535 15 6 0 -1.363528 7.116935 3.455189 16 6 0 -1.474791 7.893206 5.807154 17 6 0 -2.183716 7.277527 8.049445 18 6 0 -0.864188 7.032598 7.768889 19 6 0 2.979989 4.694067 11.262086 20 6 0 0.123379 6.438854 8.679762 21 6 0 -0.114966 6.362669 10.059546 22 6 0 0.815632 5.789183 10.909375 23 6 0 2.015258 5.284075 10.388636 24 6 0 2.268861 5.361854 9.013067 25 6 0 1.328573 5.934688 8.171800 26 6 0 0.066469 9.647614 2.732750 27 6 0 1.182930 9.292712 1.975280 28 6 0 1.296074 9.724361 0.662989 29 6 0 0.330583 10.509363 0.053114 30 6 0 -0.787954 10.870533 0.796549 31 6 0 -0.899097 10.438700 2.107760 32 1 0 3.996884 11.854844 6.094974 33 1 0 0.828028 12.596922 3.501741 34 1 0 0.904315 7.985723 5.327957 35 1 0 -2.211716 8.974559 4.140769 36 1 0 -2.733748 7.069976 8.956133 37 1 0 -1.028743 6.770107 10.479520 38 1 0 0.624123 5.737117 11.975695 39 1 0 3.197471 4.971130 8.610936 40 1 0 1.519642 5.988876 7.105912 41 1 0 1.957310 8.680208 2.419940 42 1 0 0.453418 10.828094 -0.975811 43 1 0 -1.575994 11.482670 0.371984 44 1 0 -0.940595 11.085148 4.835923 45 1 0 -0.253849 10.109002 6.146638 46 1 0 -0.481154 6.499083 3.637251 47 1 0 -2.256665 6.513187 3.635037 48 1 0 -1.363540 7.424944 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912911 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791532 0.000000 5 N 5.439561 3.884170 5.596073 2.841722 0.000000 6 N 5.924574 5.184259 6.195286 3.083096 1.348469 7 N 7.625219 5.329483 5.637046 4.488349 2.190217 8 N 2.553774 5.260561 7.404808 2.760863 4.371717 9 N 9.343261 12.684794 13.144413 9.009737 10.158738 10 C 7.206047 5.845263 6.167890 4.057596 2.080651 11 C 6.591840 4.021881 5.238943 3.800834 1.344810 12 C 4.083761 3.010825 5.824291 2.419702 1.444407 13 C 4.031160 2.882522 4.878520 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437149 3.842580 15 C 3.712796 3.807189 5.595721 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260119 17 C 1.713265 6.331295 9.521315 4.976121 5.916610 18 C 2.540814 6.345487 8.773196 4.072118 5.333789 19 C 8.183771 11.568649 12.244541 7.975558 9.159460 20 C 3.979953 7.629225 9.471607 4.749109 6.043877 21 C 4.695789 8.720675 10.828829 6.073221 7.042173 22 C 6.069738 9.945690 11.625132 6.959503 7.950892 23 C 6.759701 10.211073 11.205370 6.762102 7.992374 24 C 6.292596 9.302088 9.900046 5.603880 7.127884 25 C 4.977781 7.982742 8.962383 4.465714 6.104564 26 C 5.259925 2.372855 3.623704 2.356658 3.012481 27 C 6.418205 3.622067 2.346475 2.647007 3.655428 28 C 7.587693 4.076046 1.342557 4.032126 4.672513 29 C 7.833787 3.615124 2.350454 4.944658 5.146136 30 C 6.920193 2.342378 3.607361 4.795110 4.708984 31 C 5.599931 1.353007 4.065834 3.683851 3.679078 32 H 7.991432 6.920434 6.814183 4.782426 3.122707 33 H 6.776735 3.415738 5.039174 4.289016 2.135163 34 H 4.102362 4.776291 5.736519 0.976913 3.230749 35 H 2.842510 2.285094 6.224170 3.355001 4.112743 36 H 2.448124 7.241664 10.601077 6.039941 6.840434 37 H 4.419720 8.732378 11.359592 6.576953 7.296768 38 H 6.766783 10.808853 12.674535 7.981871 8.802066 39 H 7.118223 9.741452 9.737818 5.790601 7.452537 40 H 4.921521 7.361553 7.951068 3.614040 5.602499 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867516 4.503007 2.594725 5.988896 6.115118 43 H 7.361156 2.554501 4.507395 5.764526 5.439575 44 H 4.149032 2.310303 6.145750 3.358953 2.072496 45 H 3.492315 3.839085 6.765769 2.721347 2.042558 46 H 4.205341 4.649292 5.472437 2.619522 5.173626 47 H 3.462986 4.387734 6.570565 3.938627 5.954221 48 H 4.608694 3.469752 4.877634 3.355593 5.253857 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435523 6.424541 0.000000 9 N 9.170190 11.255093 7.627726 0.000000 10 C 1.320773 1.357193 5.728240 9.941772 0.000000 11 C 2.201628 1.321097 5.659491 11.329807 2.085210 12 C 2.430541 3.599550 3.369459 10.036994 3.469099 13 C 3.295075 4.407255 2.966600 10.004535 4.286284 14 C 4.605037 5.890389 2.475974 10.045155 5.722380 15 C 5.733293 6.923221 3.169511 10.357363 6.774983 16 C 4.705474 6.423629 1.304161 8.888376 5.976513 17 C 6.020397 8.031606 2.305366 7.756215 7.336381 18 C 5.232969 7.358987 1.377499 6.858757 6.538034 19 C 8.236755 10.379978 6.482612 1.162374 9.093457 20 C 5.620843 7.858200 2.461103 5.390008 6.842583 21 C 6.536818 8.789876 3.730625 4.829831 7.715241 22 C 7.260537 9.511158 4.874975 3.508204 8.330758 23 C 7.182174 9.390789 5.085882 2.591265 8.158220 24 C 6.356329 8.521756 4.248218 3.509325 7.333486 25 C 5.523170 7.716561 2.867582 4.831462 6.634497 26 C 4.024326 4.365370 4.423074 11.339434 4.652791 27 C 4.398164 4.471407 5.180078 11.507110 4.775488 28 C 5.483710 5.048001 6.529370 12.820888 5.623625 29 C 6.175305 5.506979 7.203680 13.910737 6.298097 30 C 5.915769 5.416880 6.684520 13.782180 6.205045 31 C 4.908984 4.866013 5.359353 12.562637 5.432088 32 H 2.100039 2.150098 6.347640 9.643296 1.081838 33 H 3.230380 2.148552 6.153841 12.274454 3.145358 34 H 3.243618 5.022909 1.912375 8.158651 4.380877 35 H 5.082663 6.126274 3.320697 10.941708 6.139024 36 H 6.889751 8.921487 3.349247 7.712520 8.190136 37 H 6.907883 9.116482 4.071840 5.633650 8.111475 38 H 8.093440 10.325539 5.833743 3.490123 9.132537 39 H 6.614148 8.664930 4.888205 3.492588 7.469814 40 H 5.108846 7.195034 2.520204 5.646025 6.196414 41 H 4.187979 4.537508 4.923211 10.699314 4.577849 42 H 7.122969 6.232861 8.277095 14.912512 7.123488 43 H 6.712331 6.088887 7.445593 14.694866 6.974663 44 H 3.258281 3.957379 4.081748 10.967680 4.116032 45 H 2.516951 4.185357 2.759491 9.211191 3.746536 46 H 5.632342 6.953075 2.986132 9.629650 6.658041 47 H 6.632448 7.913470 3.468438 10.538474 7.736459 48 H 6.078353 6.931871 4.176262 11.318943 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377471 1.552380 0.000000 14 C 4.787602 2.542102 1.563969 0.000000 15 C 5.881590 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965486 2.519205 1.503191 2.479258 17 C 7.205935 4.782493 4.812228 3.912268 4.669656 18 C 6.666153 4.379543 4.264949 3.667700 4.343324 19 C 10.368328 8.960325 8.921263 8.914421 9.256569 20 C 7.381187 5.359471 5.277396 4.930074 5.474199 21 C 8.374784 6.405165 6.524081 6.142540 6.763532 22 C 9.253505 7.483944 7.589939 7.340130 7.878868 23 C 9.250496 7.671626 7.622059 7.537870 7.927689 24 C 8.360720 6.825223 6.589781 6.593716 6.867646 25 C 7.383574 5.626610 5.334365 5.232072 5.558016 26 C 3.298786 2.514297 1.523581 2.534667 2.995187 27 C 3.717960 3.581827 2.532475 3.619810 3.661773 28 C 4.380912 4.722031 3.806855 4.766993 4.654947 29 C 4.687507 5.081115 4.350621 5.121825 5.094378 30 C 4.356183 4.392498 3.848308 4.420306 4.635639 31 C 3.665462 3.108362 2.562037 3.123536 3.614607 32 H 3.130073 4.455722 5.211915 6.626287 7.625632 33 H 1.081173 2.856941 3.581297 4.861189 5.902148 34 H 4.384372 2.658529 1.921933 2.474185 3.066784 35 H 4.903006 2.737002 2.167597 1.093569 2.154115 36 H 8.124982 5.740446 5.871525 4.948572 5.669224 37 H 8.621291 6.561072 6.817579 6.309307 7.040853 38 H 10.093629 8.347043 8.552863 8.271603 8.857408 39 H 8.607045 7.280624 6.930217 7.069581 7.210334 40 H 6.829489 5.136065 4.615345 4.607084 4.786749 41 H 4.007856 3.822479 2.724038 3.860047 3.813598 42 H 5.519769 6.129056 5.434472 6.172761 6.058692 43 H 5.004189 5.073351 4.697584 5.095393 5.348920 44 H 2.722157 1.091281 2.188260 2.812207 4.222797 45 H 3.300485 1.091433 2.176446 2.731492 4.174656 46 H 6.063074 4.218964 2.781843 2.168027 1.092461 47 H 6.834328 4.707805 3.511238 2.170524 1.092955 48 H 5.862254 4.237132 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607509 5.696388 0.000000 20 C 3.594602 2.534435 1.468846 4.227635 0.000000 21 C 4.719587 3.026087 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798744 24 C 5.540807 4.942045 3.762360 2.451475 2.423657 25 C 4.157666 3.762228 2.485144 3.717012 1.401678 26 C 3.860750 6.240824 5.750403 10.284736 6.757687 27 C 4.868815 7.231235 6.547115 10.517686 7.363236 28 C 6.123174 8.523829 7.899755 11.852437 8.742906 29 C 6.573631 8.983750 8.546845 12.902637 9.541018 30 C 5.868764 8.213546 7.959214 12.722955 9.089299 31 C 4.527305 6.851780 6.606901 11.482587 7.761150 32 H 6.761408 7.935465 7.048835 8.888748 7.142697 33 H 5.722137 7.618936 7.213450 11.283129 8.076524 34 H 2.428648 4.176598 3.161360 7.096287 3.773229 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214994 6.603722 2.939026 37 H 4.826107 2.738012 2.728278 4.581733 2.162463 38 H 6.863311 5.066780 4.646563 2.673443 3.406810 39 H 6.183021 5.881489 4.632037 2.674445 3.407197 40 H 3.778872 4.033080 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267913 9.752883 6.897271 42 H 7.638074 10.050684 9.623495 13.920344 10.611524 43 H 6.514260 8.774734 8.661641 13.617505 9.866465 44 H 3.378928 5.135178 5.003129 9.874840 6.123332 45 H 2.552587 3.919479 3.531073 8.120778 4.475378 46 H 2.763941 4.792926 4.183513 8.565961 5.078976 47 H 2.689586 4.480684 4.392894 9.428871 5.578475 48 H 3.434301 5.703899 5.399618 10.234304 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414655 2.789013 2.410227 1.385644 0.000000 26 C 8.031546 9.072262 9.025012 7.915848 6.705371 27 C 8.696267 9.603525 9.356629 8.133962 7.049426 28 C 10.079052 10.986577 10.715482 9.471091 8.411000 29 C 10.840768 11.847943 11.703195 10.513539 9.372123 30 C 10.323608 11.430698 11.448784 10.353783 9.123409 31 C 8.969939 10.100829 10.180203 9.137483 7.875356 32 H 7.923960 8.372041 8.095516 7.325316 6.817722 33 H 9.097250 10.060741 10.115165 9.208524 8.151402 34 H 5.105014 5.998739 5.843249 4.725114 3.531880 35 H 6.800754 8.070036 8.397787 7.540987 6.166334 36 H 2.928450 4.248963 5.272055 5.286494 4.290281 37 H 1.085068 2.132769 3.388582 3.873997 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873616 39 H 3.873899 3.409573 2.157725 1.084754 2.148037 40 H 3.396413 3.873221 3.393915 2.142831 1.084233 41 H 8.247963 9.040573 8.662401 7.387683 6.404458 42 H 11.918146 12.914313 12.740728 11.530538 10.411057 43 H 11.054315 12.213611 12.314747 11.265683 10.002687 44 H 7.090114 8.247327 8.556994 7.778511 6.542510 45 H 5.418962 6.518305 6.813466 6.092282 4.902065 46 H 6.434172 7.420876 7.299967 6.144531 4.914854 47 H 6.773761 7.929639 8.085242 7.122440 5.811266 48 H 7.826411 8.928561 8.928055 7.816275 6.534844 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623574 5.608452 6.429602 7.194175 7.206723 33 H 3.141614 3.657027 4.065610 4.061820 3.593033 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052506 4.099466 36 H 7.294925 8.307421 9.594866 10.024133 9.209189 37 H 8.336186 9.142054 10.511740 11.159738 10.518147 38 H 10.051616 10.628397 12.013614 12.845560 12.382214 39 H 8.137921 8.171070 9.454014 10.589022 10.571245 40 H 5.884099 6.111636 7.450844 8.461124 8.304435 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988166 4.926236 4.982236 4.047951 45 H 3.459786 4.486746 5.711446 6.134564 5.430345 46 H 3.321334 3.651806 4.733623 5.439421 5.222384 47 H 4.004461 4.723491 5.636192 5.957637 5.403757 48 H 2.662980 3.187355 3.924481 4.233588 3.846572 31 32 33 34 35 31 C 0.000000 32 H 6.471010 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012225 4.960247 0.000000 35 H 2.828392 7.117701 4.771783 3.478054 0.000000 36 H 7.849488 8.739714 8.543054 5.218980 5.204583 37 H 9.141213 8.386640 9.278404 5.634983 6.814603 38 H 11.036359 9.131538 10.904421 7.023329 8.939188 39 H 9.432259 7.372560 9.480023 5.012413 8.078932 40 H 7.115670 6.447349 7.558747 2.743565 5.624003 41 H 3.368800 5.267262 4.217371 3.169807 4.519809 42 H 3.389592 7.975361 4.828826 6.929638 6.059531 43 H 2.135645 7.996756 4.100764 6.553034 4.571488 44 H 2.804014 5.153284 2.682076 3.640361 2.559995 45 H 4.103362 4.595581 3.788890 2.553409 3.023858 46 H 4.246717 7.401176 6.238266 2.643503 3.062083 47 H 4.425519 8.584373 6.822385 3.876356 2.513192 48 H 3.063956 7.871543 5.722879 3.740470 2.475388 36 37 38 39 40 36 H 0.000000 37 H 2.306008 0.000000 38 H 4.708456 2.457146 0.000000 39 H 6.301085 4.958710 4.304702 0.000000 40 H 4.762712 4.299514 4.957834 2.473058 0.000000 41 H 8.204919 8.804648 10.087201 7.322820 5.421545 42 H 11.087154 12.242903 13.917208 11.564583 9.479932 43 H 9.721105 11.165574 13.133850 11.535444 9.225537 44 H 6.026038 7.104755 9.056827 8.291896 6.097344 45 H 4.824815 5.524722 7.339081 6.661990 4.587038 46 H 5.804360 6.869494 8.445819 6.372163 4.036719 47 H 5.371376 6.958502 8.858205 7.542222 5.155809 48 H 6.700593 8.106207 9.917880 8.081832 5.697121 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474211 5.982107 4.526424 0.000000 45 H 4.562779 7.193511 6.081255 1.772697 0.000000 46 H 3.490739 6.394850 6.057787 4.762341 4.402295 47 H 4.891833 6.871892 5.983861 4.906832 4.821752 48 H 3.550198 5.130736 4.544286 4.413262 4.735227 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304981 0.0724299 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827241025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000037 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000001 0.000000201 0.000000030 2 9 0.000000310 0.000000792 0.000000457 3 9 0.000000021 0.000000731 0.000000070 4 8 0.000000055 0.000000136 -0.000000179 5 7 0.000000493 -0.000000158 0.000000609 6 7 0.000000130 -0.000000074 0.000000422 7 7 0.000000817 -0.000000065 0.000000651 8 7 -0.000000167 -0.000000035 -0.000000306 9 7 -0.000000483 -0.000001662 -0.000000929 10 6 0.000000391 -0.000000572 0.000000538 11 6 0.000000253 -0.000000077 0.000000728 12 6 0.000000362 0.000000160 0.000000294 13 6 -0.000000003 0.000000431 0.000000042 14 6 -0.000000058 0.000000285 -0.000000035 15 6 -0.000000241 0.000000650 -0.000000196 16 6 -0.000000100 0.000000155 0.000000095 17 6 -0.000000169 -0.000000094 -0.000000174 18 6 -0.000000060 -0.000000245 -0.000000365 19 6 -0.000000368 -0.000001429 -0.000000758 20 6 -0.000000170 -0.000000579 -0.000000461 21 6 -0.000000180 -0.000000822 -0.000000345 22 6 -0.000000216 -0.000001118 -0.000000539 23 6 -0.000000328 -0.000001155 -0.000000662 24 6 -0.000000346 -0.000000908 -0.000000560 25 6 -0.000000312 -0.000000595 -0.000000514 26 6 0.000000091 0.000000510 0.000000187 27 6 -0.000000030 0.000000537 0.000000187 28 6 0.000000009 0.000000769 0.000000221 29 6 0.000000194 0.000001001 0.000000340 30 6 0.000000162 0.000001029 0.000000539 31 6 0.000000149 0.000000774 0.000000406 32 1 0.000000493 -0.000000601 0.000000533 33 1 0.000000493 0.000000353 0.000000692 34 1 -0.000000112 -0.000000168 0.000000108 35 1 0.000000047 0.000000606 0.000000153 36 1 -0.000000177 -0.000000239 -0.000000177 37 1 -0.000000148 -0.000000789 -0.000000280 38 1 -0.000000241 -0.000001278 -0.000000543 39 1 -0.000000411 -0.000000949 -0.000000731 40 1 -0.000000281 -0.000000464 -0.000000485 41 1 -0.000000067 0.000000348 -0.000000012 42 1 0.000000158 0.000001188 0.000000412 43 1 0.000000283 0.000001216 0.000000576 44 1 0.000000341 0.000000301 0.000000566 45 1 0.000000282 -0.000000054 0.000000243 46 1 -0.000000327 0.000000465 -0.000000363 47 1 -0.000000315 0.000000688 -0.000000324 48 1 -0.000000224 0.000000804 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001662 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000058 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= 3.50D-11 DEPred=-2.61D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 Eigenvalues --- 0.00189 0.00313 0.00330 0.00409 0.00761 Eigenvalues --- 0.00947 0.00960 0.01066 0.01415 0.01646 Eigenvalues --- 0.01806 0.01920 0.02050 0.02068 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02185 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02267 0.02279 0.02295 0.02407 Eigenvalues --- 0.02454 0.02500 0.03179 0.04574 0.04739 Eigenvalues --- 0.04874 0.05054 0.05482 0.05548 0.05594 Eigenvalues --- 0.05770 0.05958 0.06611 0.06722 0.07266 Eigenvalues --- 0.07411 0.08515 0.08603 0.09808 0.12755 Eigenvalues --- 0.15086 0.15472 0.15731 0.15914 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16025 0.16052 0.16162 0.16969 0.18385 Eigenvalues --- 0.18967 0.19418 0.20702 0.21914 0.22109 Eigenvalues --- 0.22229 0.22924 0.23122 0.23507 0.23881 Eigenvalues --- 0.24337 0.24591 0.24847 0.24921 0.25038 Eigenvalues --- 0.25172 0.25349 0.25754 0.26343 0.26853 Eigenvalues --- 0.27559 0.28894 0.29556 0.29915 0.30757 Eigenvalues --- 0.32528 0.33378 0.34455 0.34506 0.34533 Eigenvalues --- 0.34667 0.34698 0.34800 0.35264 0.35360 Eigenvalues --- 0.35419 0.35446 0.35487 0.35496 0.35548 Eigenvalues --- 0.35669 0.35970 0.36014 0.36467 0.36892 Eigenvalues --- 0.39892 0.40717 0.41126 0.42036 0.42445 Eigenvalues --- 0.42969 0.44353 0.45501 0.45788 0.46748 Eigenvalues --- 0.46828 0.46987 0.47486 0.47710 0.47969 Eigenvalues --- 0.48095 0.48560 0.49126 0.51101 0.51655 Eigenvalues --- 0.52529 0.53968 0.54357 0.56667 0.59617 Eigenvalues --- 0.62806 0.67926 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.89003397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89000463D-03 Quartic linear search produced a step of -0.80209. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 -0.00000 0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 -0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 -0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 -0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 -0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 -0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 -0.00000 0.00000 0.00000 2.06222 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.95547 0.00000 -0.00000 0.00000 0.00000 2.95547 R22 2.87915 -0.00000 -0.00000 0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 -0.00000 0.00000 -0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 0.00000 2.06445 R27 2.06539 -0.00000 -0.00000 0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 -0.00000 0.00000 0.00000 2.06500 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 -0.00000 0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 -0.00000 0.00000 2.64994 R34 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 -0.00000 0.00000 -0.00000 2.61651 R36 2.05048 0.00000 -0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 -0.00000 0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 -0.00000 0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 0.00000 2.61849 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R45 2.61932 0.00000 0.00000 -0.00000 0.00000 2.61932 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 0.00000 0.00000 -0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 0.00000 1.56473 A2 1.85710 0.00000 -0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 -0.00000 0.00000 1.91395 A4 2.11081 -0.00000 -0.00000 0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 -0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 -0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 -0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 -0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 -0.00000 -0.00000 0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 -0.00000 0.00000 2.14581 A14 2.20908 -0.00000 -0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 -0.00000 0.00000 1.89962 A17 1.85845 -0.00000 -0.00000 0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 -0.00000 0.00000 1.92895 A19 1.91259 0.00000 -0.00000 0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91752 -0.00000 -0.00000 0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 -0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 -0.00000 0.00000 1.92727 A29 1.88482 0.00000 -0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 -0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 -0.00000 0.00000 0.00000 1.90335 A32 1.89065 0.00000 -0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 -0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 0.00000 1.93069 A36 1.89673 -0.00000 -0.00000 0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 -0.00000 0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A41 2.15731 -0.00000 0.00000 -0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10660 -0.00000 -0.00000 0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 -0.00000 0.00000 2.24881 A45 1.98996 0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 -0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 -0.00000 0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 -0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 0.00000 2.09546 A59 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 0.00000 2.09321 A62 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 -0.00000 0.00000 2.08267 A65 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A67 2.14038 -0.00000 -0.00000 0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 -0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 -0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 0.00000 0.00000 -0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 -0.00000 -0.00000 0.00000 0.00000 2.13673 A75 2.06257 -0.00000 0.00000 -0.00000 0.00000 2.06257 A76 2.10051 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0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 -0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 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 0.000028 0.000004 NO Predicted change in Energy=-2.656785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964143 7.975551 6.693357 2 9 0 -1.999299 10.813145 2.800565 3 9 0 2.382600 9.366914 -0.039969 4 8 0 1.081472 8.427449 4.474813 5 7 0 1.112726 11.201109 5.092209 6 7 0 2.117566 10.929024 5.949318 7 7 0 2.699229 12.613268 4.557544 8 7 0 -0.488850 7.381084 6.490148 9 7 0 3.764181 4.213627 11.972953 10 6 0 3.042215 11.800595 5.588998 11 6 0 1.476788 12.202162 4.271316 12 6 0 -0.110679 10.433584 5.114461 13 6 0 -0.055620 9.193677 4.182001 14 6 0 -1.352210 8.341258 4.377538 15 6 0 -1.363536 7.116940 3.455193 16 6 0 -1.474793 7.893214 5.807158 17 6 0 -2.183715 7.277539 8.049450 18 6 0 -0.864188 7.032604 7.768892 19 6 0 2.979996 4.694072 11.262081 20 6 0 0.123380 6.438858 8.679762 21 6 0 -0.114985 6.362625 10.059541 22 6 0 0.815615 5.789140 10.909368 23 6 0 2.015263 5.284079 10.388633 24 6 0 2.268884 5.361904 9.013070 25 6 0 1.328594 5.934737 8.171805 26 6 0 0.066464 9.647613 2.732747 27 6 0 1.182924 9.292708 1.975277 28 6 0 1.296067 9.724353 0.662985 29 6 0 0.330576 10.509354 0.053109 30 6 0 -0.787960 10.870528 0.796543 31 6 0 -0.899102 10.438699 2.107755 32 1 0 3.996879 11.854830 6.095010 33 1 0 0.828075 12.596888 3.501708 34 1 0 0.904310 7.985729 5.327958 35 1 0 -2.211719 8.974566 4.140773 36 1 0 -2.733746 7.069994 8.956140 37 1 0 -1.028779 6.770024 10.479514 38 1 0 0.624090 5.737038 11.975683 39 1 0 3.197511 4.971215 8.610942 40 1 0 1.519678 5.988959 7.105922 41 1 0 1.957304 8.680204 2.419938 42 1 0 0.453410 10.828082 -0.975818 43 1 0 -1.576000 11.482665 0.371977 44 1 0 -0.940591 11.085161 4.835913 45 1 0 -0.253858 10.109012 6.146633 46 1 0 -0.481161 6.499088 3.637253 47 1 0 -2.256672 6.513192 3.635046 48 1 0 -1.363552 7.424948 2.406750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912912 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636071 4.240968 4.791532 0.000000 5 N 5.439556 3.884180 5.596079 2.841716 0.000000 6 N 5.924556 5.184270 6.195319 3.083104 1.348469 7 N 7.625215 5.329502 5.637037 4.488325 2.190217 8 N 2.553774 5.260563 7.404807 2.760863 4.371713 9 N 9.343263 12.684797 13.144407 9.009735 10.158729 10 C 7.206032 5.845278 6.167913 4.057589 2.080651 11 C 6.591843 4.021897 5.238922 3.800809 1.344810 12 C 4.083760 3.010825 5.824291 2.419701 1.444407 13 C 4.031160 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712797 3.807186 5.595719 2.955524 5.048973 16 C 1.735019 4.223827 7.158224 2.931730 4.260115 17 C 1.713265 6.331297 9.521314 4.976120 5.916604 18 C 2.540814 6.345490 8.773195 4.072118 5.333784 19 C 8.183772 11.568651 12.244536 7.975556 9.159451 20 C 3.979954 7.629228 9.471605 4.749109 6.043872 21 C 4.695788 8.720694 10.828840 6.073235 7.042200 22 C 6.069737 9.945706 11.625140 6.959515 7.950913 23 C 6.759702 10.211076 11.205365 6.762101 7.992367 24 C 6.292598 9.302078 9.900028 5.603864 7.127845 25 C 4.977783 7.982729 8.962366 4.465695 6.104522 26 C 5.259925 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587693 4.076046 1.342557 4.032126 4.672521 29 C 7.833788 3.615124 2.350454 4.944658 5.146146 30 C 6.920194 2.342378 3.607361 4.795110 4.708995 31 C 5.599932 1.353007 4.065834 3.683852 3.679088 32 H 7.991412 6.920450 6.814219 4.782424 3.122707 33 H 6.776748 3.415756 5.039122 4.288983 2.135163 34 H 4.102359 4.776291 5.736519 0.976913 3.230741 35 H 2.842509 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241665 10.601076 6.039939 6.840426 37 H 4.419718 8.732411 11.359615 6.576979 7.296822 38 H 6.766781 10.808877 12.674551 7.981889 8.802105 39 H 7.118226 9.741430 9.737788 5.790573 7.452475 40 H 4.921526 7.361527 7.951036 3.613999 5.602425 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867517 4.503007 2.594725 5.988896 6.115129 43 H 7.361157 2.554501 4.507395 5.764526 5.439587 44 H 4.149040 2.310303 6.145746 3.358953 2.072497 45 H 3.492308 3.839081 6.765771 2.721350 2.042557 46 H 4.205343 4.649288 5.472432 2.619523 5.173623 47 H 3.462986 4.387733 6.570564 3.938629 5.954220 48 H 4.608694 3.469748 4.877635 3.355598 5.253860 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424528 0.000000 9 N 9.170174 11.255061 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941740 0.000000 11 C 2.201628 1.321097 5.659482 11.329787 2.085210 12 C 2.430540 3.599550 3.369464 10.036998 3.469098 13 C 3.295083 4.407247 2.966602 10.004535 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733298 6.923212 3.169511 10.357362 6.774982 16 C 4.705464 6.423621 1.304161 8.888376 5.976502 17 C 6.020376 8.031598 2.305366 7.756217 7.336362 18 C 5.232953 7.358974 1.377499 6.858758 6.538016 19 C 8.236739 10.379947 6.482613 1.162374 9.093427 20 C 5.620827 7.858182 2.461103 5.390009 6.842561 21 C 6.536835 8.789898 3.730630 4.829831 7.715256 22 C 7.260549 9.511172 4.874979 3.508204 8.330766 23 C 7.182157 9.390762 5.085882 2.591265 8.158192 24 C 6.356281 8.521689 4.248214 3.509325 7.333420 25 C 5.523118 7.716495 2.867576 4.831463 6.634431 26 C 4.024346 4.365369 4.423075 11.339433 4.652805 27 C 4.398192 4.471399 5.180077 11.507106 4.775504 28 C 5.483740 5.047998 6.529369 12.820884 5.623648 29 C 6.175333 5.506987 7.203680 13.910734 6.298123 30 C 5.915791 5.416896 6.684521 13.782179 6.205069 31 C 4.909002 4.866025 5.359354 12.562638 5.432107 32 H 2.100039 2.150098 6.347622 9.643255 1.081838 33 H 3.230380 2.148552 6.153835 12.274437 3.145358 34 H 3.243619 5.022887 1.912374 8.158650 4.380865 35 H 5.082662 6.126277 3.320697 10.941708 6.139024 36 H 6.889726 8.921477 3.349247 7.712525 8.190113 37 H 6.907926 9.116538 4.071850 5.633649 8.111521 38 H 8.093470 10.325576 5.833748 3.490123 9.132567 39 H 6.614077 8.664831 4.888199 3.492589 7.469718 40 H 5.108762 7.194931 2.520194 5.646025 6.196312 41 H 4.188006 4.537488 4.923209 10.699309 4.577860 42 H 7.122998 6.232871 8.277095 14.912508 7.123517 43 H 6.712352 6.088909 7.445594 14.694866 6.974689 44 H 3.258278 3.957385 4.081758 10.967689 4.116032 45 H 2.516943 4.185358 2.759496 9.211200 3.746532 46 H 5.632349 6.953057 2.986132 9.629650 6.658037 47 H 6.632449 7.913462 3.468435 10.538471 7.736456 48 H 6.078365 6.931867 4.176262 11.318943 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444049 2.965488 2.519205 1.503191 2.479258 17 C 7.205935 4.782495 4.812228 3.912268 4.669655 18 C 6.666148 4.379548 4.264951 3.667700 4.343324 19 C 10.368310 8.960329 8.921264 8.914421 9.256568 20 C 7.381178 5.359477 5.277398 4.930074 5.474197 21 C 8.374812 6.405196 6.524098 6.142546 6.763525 22 C 9.253525 7.483971 7.589953 7.340134 7.878862 23 C 9.250481 7.671631 7.622060 7.537870 7.927689 24 C 8.360669 6.825204 6.589768 6.593712 6.867650 25 C 7.383522 5.626587 5.334349 5.232066 5.558021 26 C 3.298777 2.514298 1.523581 2.534667 2.995185 27 C 3.717940 3.581827 2.532475 3.619809 3.661772 28 C 4.380896 4.722032 3.806855 4.766993 4.654945 29 C 4.687502 5.081115 4.350621 5.121825 5.094376 30 C 4.356188 4.392498 3.848308 4.420306 4.635637 31 C 3.665467 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861184 5.902132 34 H 4.384351 2.658530 1.921933 2.474184 3.066785 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.124982 5.740446 5.871525 4.948571 5.669224 37 H 8.621352 6.561126 6.817610 6.309318 7.040845 38 H 10.093671 8.347083 8.552885 8.271610 8.857400 39 H 8.606964 7.280589 6.930192 7.069573 7.210341 40 H 6.829401 5.136018 4.615312 4.607074 4.786761 41 H 4.007828 3.822479 2.724038 3.860047 3.813597 42 H 5.519766 6.129056 5.434472 6.172761 6.058690 43 H 5.004201 5.073351 4.697584 5.095394 5.348917 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300489 1.091433 2.176446 2.731488 4.174653 46 H 6.063056 4.218964 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862245 4.237131 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716057 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267507 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157663 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240825 5.750404 10.284735 6.757688 27 C 4.868815 7.231234 6.547115 10.517683 7.363235 28 C 6.123173 8.523828 7.899755 11.852433 8.742905 29 C 6.573631 8.983750 8.546845 12.902635 9.541018 30 C 5.868765 8.213547 7.959216 12.722955 9.089300 31 C 4.527306 6.851781 6.606903 11.482587 7.761152 32 H 6.761395 7.935439 7.048810 8.888709 7.142668 33 H 5.722138 7.618945 7.213451 11.283114 8.076521 34 H 2.428646 4.176596 3.161359 7.096287 3.773228 35 H 2.118779 4.261273 4.330163 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603727 2.939028 37 H 4.826115 2.738003 2.728279 4.581732 2.162463 38 H 6.863315 5.066776 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778866 4.033089 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752878 6.897268 42 H 7.638075 10.050684 9.623496 13.920341 10.611524 43 H 6.514261 8.774736 8.661644 13.617505 9.866467 44 H 3.378937 5.135189 5.003141 9.874849 6.123344 45 H 2.552585 3.919478 3.531078 8.120788 4.475387 46 H 2.763942 4.792928 4.183514 8.565961 5.078976 47 H 2.689585 4.480682 4.392890 9.428868 5.578471 48 H 3.434301 5.703899 5.399617 10.234304 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031561 9.072275 9.025012 7.915834 6.705355 27 C 8.696280 9.603535 9.356627 8.133946 7.049408 28 C 10.079064 10.986587 10.715479 9.471075 8.410983 29 C 10.840782 11.847955 11.703193 10.513524 9.372107 30 C 10.323624 11.430712 11.448784 10.353770 9.123394 31 C 8.969956 10.100843 10.180204 9.137470 7.875342 32 H 7.923967 8.372042 8.095479 7.325240 6.817649 33 H 9.097284 10.060766 10.115154 9.208477 8.151355 34 H 5.105027 5.998750 5.843248 4.725100 3.531862 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928442 4.248959 5.272060 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247974 9.040582 8.662397 7.387665 6.404439 42 H 11.918159 12.914324 12.740726 11.530522 10.411041 43 H 11.054332 12.213625 12.314748 11.265671 10.002674 44 H 7.090151 8.247360 8.557004 7.778498 6.542495 45 H 5.418999 6.518336 6.813476 6.092268 4.902045 46 H 6.434165 7.420870 7.299966 6.144538 4.914862 47 H 6.773746 7.929625 8.085239 7.122448 5.811276 48 H 7.826408 8.928558 8.928055 7.816278 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608477 6.429636 7.194210 7.206753 33 H 3.141588 3.656982 4.065565 4.061790 3.593022 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294925 8.307420 9.594865 10.024133 9.209189 37 H 8.336215 9.142079 10.511765 11.159765 10.518177 38 H 10.051637 10.628415 12.013632 12.845580 12.382236 39 H 8.137895 8.171041 9.453985 10.588995 10.571220 40 H 5.884067 6.111602 7.450812 8.461094 8.304406 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321330 3.651801 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636191 5.957637 5.403757 48 H 2.662980 3.187356 3.924481 4.233587 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095808 4.161392 0.000000 34 H 4.431599 5.012215 4.960222 0.000000 35 H 2.828393 7.117701 4.771789 3.478053 0.000000 36 H 7.849489 8.739683 8.543066 5.218978 5.204582 37 H 9.141243 8.386679 9.278472 5.635006 6.814616 38 H 11.036382 9.131561 10.904468 7.023345 8.939196 39 H 9.432235 7.372453 9.479947 5.012389 8.078923 40 H 7.115641 6.447241 7.558665 2.743524 5.623992 41 H 3.368800 5.267283 4.217321 3.169806 4.519809 42 H 3.389592 7.975399 4.828797 6.929638 6.059533 43 H 2.135645 7.996786 4.100766 6.553034 4.571490 44 H 2.804011 5.153283 2.682090 3.640364 2.560000 45 H 4.103360 4.595575 3.788897 2.553412 3.023850 46 H 4.246713 7.401175 6.238240 2.643504 3.062083 47 H 4.425519 8.584371 6.822375 3.876355 2.513194 48 H 3.063953 7.871553 5.722861 3.740472 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305983 0.000000 38 H 4.708447 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299514 4.957834 2.473057 0.000000 41 H 8.204917 8.804671 10.087217 7.322789 5.421509 42 H 11.087154 12.242930 13.917228 11.564556 9.479903 43 H 9.721106 11.165605 13.133873 11.535420 9.225510 44 H 6.026047 7.104816 9.056873 8.291867 6.097306 45 H 4.824812 5.524781 7.339126 6.661961 4.586993 46 H 5.804363 6.869485 8.445810 6.372174 4.036738 47 H 5.371375 6.958479 8.858184 7.542237 5.155834 48 H 6.700592 8.106202 9.917875 8.081837 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982102 4.526420 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762344 4.402295 47 H 4.891832 6.871891 5.983861 4.906837 4.821749 48 H 3.550201 5.130735 4.544282 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304981 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831269121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-80496.chk" B after Tr= 0.000004 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000035 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2599. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2620. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2792 367. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 2 cycles NFock= 2 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 -0.000000062 0.000000252 -0.000000096 2 9 0.000000305 0.000000811 0.000000459 3 9 0.000000005 0.000000726 0.000000081 4 8 -0.000000105 0.000000109 -0.000000034 5 7 0.000000629 -0.000000012 0.000000490 6 7 0.000000179 -0.000000308 0.000000215 7 7 0.000000574 0.000000062 0.000000482 8 7 -0.000000161 0.000000009 -0.000000129 9 7 -0.000000335 -0.000001750 -0.000000793 10 6 0.000000443 -0.000000626 0.000000791 11 6 0.000000209 -0.000000066 0.000000759 12 6 0.000000241 0.000000215 0.000000415 13 6 0.000000098 0.000000320 0.000000138 14 6 -0.000000080 0.000000438 0.000000009 15 6 -0.000000217 0.000000601 -0.000000236 16 6 -0.000000084 0.000000202 -0.000000038 17 6 -0.000000086 -0.000000234 -0.000000163 18 6 -0.000000055 -0.000000240 -0.000000335 19 6 -0.000000792 -0.000001186 -0.000001145 20 6 -0.000000218 -0.000000582 -0.000000434 21 6 -0.000000118 -0.000000764 -0.000000319 22 6 -0.000000036 -0.000001203 -0.000000566 23 6 -0.000000217 -0.000001211 -0.000000570 24 6 -0.000000364 -0.000000931 -0.000000401 25 6 -0.000000273 -0.000000739 -0.000000469 26 6 0.000000115 0.000000535 0.000000194 27 6 -0.000000053 0.000000558 0.000000189 28 6 0.000000082 0.000000733 0.000000240 29 6 0.000000135 0.000001018 0.000000335 30 6 0.000000159 0.000001045 0.000000507 31 6 0.000000200 0.000000739 0.000000448 32 1 0.000000551 -0.000000592 0.000000547 33 1 0.000000569 0.000000287 0.000000769 34 1 -0.000000055 -0.000000072 -0.000000102 35 1 0.000000026 0.000000559 0.000000138 36 1 -0.000000159 -0.000000267 -0.000000177 37 1 -0.000000149 -0.000000747 -0.000000292 38 1 -0.000000250 -0.000001254 -0.000000583 39 1 -0.000000459 -0.000000936 -0.000000732 40 1 -0.000000303 -0.000000444 -0.000000500 41 1 -0.000000062 0.000000345 -0.000000028 42 1 0.000000163 0.000001187 0.000000403 43 1 0.000000286 0.000001217 0.000000587 44 1 0.000000345 0.000000238 0.000000523 45 1 0.000000261 0.000000012 0.000000243 46 1 -0.000000333 0.000000451 -0.000000357 47 1 -0.000000326 0.000000692 -0.000000317 48 1 -0.000000222 0.000000800 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001750 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000059 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= 1.14D-11 DEPred=-2.66D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 Eigenvalues --- 0.00200 0.00303 0.00327 0.00406 0.00761 Eigenvalues --- 0.00945 0.00954 0.01086 0.01415 0.01647 Eigenvalues --- 0.01806 0.01921 0.02051 0.02066 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02185 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02267 0.02280 0.02295 0.02407 Eigenvalues --- 0.02454 0.02500 0.03175 0.04572 0.04741 Eigenvalues --- 0.04873 0.05055 0.05482 0.05544 0.05596 Eigenvalues --- 0.05763 0.05957 0.06603 0.06722 0.07268 Eigenvalues --- 0.07420 0.08511 0.08632 0.09817 0.12751 Eigenvalues --- 0.15059 0.15479 0.15750 0.15915 0.15953 Eigenvalues --- 0.15968 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16026 0.16052 0.16159 0.16969 0.18377 Eigenvalues --- 0.18985 0.19424 0.20775 0.21907 0.22135 Eigenvalues --- 0.22218 0.22931 0.23120 0.23509 0.23880 Eigenvalues --- 0.24332 0.24581 0.24851 0.24921 0.25041 Eigenvalues --- 0.25173 0.25348 0.25752 0.26353 0.26852 Eigenvalues --- 0.27555 0.28893 0.29558 0.29915 0.30734 Eigenvalues --- 0.32529 0.33373 0.34457 0.34504 0.34534 Eigenvalues --- 0.34665 0.34706 0.34798 0.35266 0.35360 Eigenvalues --- 0.35419 0.35443 0.35487 0.35496 0.35548 Eigenvalues --- 0.35669 0.35969 0.36005 0.36447 0.36924 Eigenvalues --- 0.39883 0.40688 0.41023 0.41992 0.42451 Eigenvalues --- 0.42987 0.44351 0.45504 0.46000 0.46762 Eigenvalues --- 0.46825 0.46983 0.47469 0.47698 0.48073 Eigenvalues --- 0.48118 0.48544 0.49142 0.51112 0.51664 Eigenvalues --- 0.52546 0.53960 0.54358 0.56648 0.59628 Eigenvalues --- 0.62776 0.67942 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.72971402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99898899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.403357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964152 7.975523 6.693347 2 9 0 -1.999293 10.813158 2.800573 3 9 0 2.382590 9.366905 -0.039974 4 8 0 1.081471 8.427445 4.474812 5 7 0 1.112734 11.201105 5.092209 6 7 0 2.117578 10.929015 5.949312 7 7 0 2.699238 12.613263 4.557541 8 7 0 -0.488850 7.381090 6.490149 9 7 0 3.764184 4.213651 11.972963 10 6 0 3.042226 11.800586 5.588991 11 6 0 1.476794 12.202160 4.271317 12 6 0 -0.110673 10.433583 5.114465 13 6 0 -0.055620 9.193677 4.182002 14 6 0 -1.352212 8.341262 4.377539 15 6 0 -1.363542 7.116946 3.455190 16 6 0 -1.474795 7.893212 5.807157 17 6 0 -2.183724 7.277510 8.049440 18 6 0 -0.864191 7.032596 7.768889 19 6 0 2.979998 4.694091 11.262088 20 6 0 0.123378 6.438856 8.679761 21 6 0 -0.114990 6.362622 10.059539 22 6 0 0.815611 5.789143 10.909368 23 6 0 2.015264 5.284091 10.388637 24 6 0 2.268889 5.361918 9.013075 25 6 0 1.328598 5.934744 8.171808 26 6 0 0.066463 9.647615 2.732749 27 6 0 1.182919 9.292704 1.975275 28 6 0 1.296061 9.724349 0.662984 29 6 0 0.330573 10.509357 0.053111 30 6 0 -0.787959 10.870536 0.796549 31 6 0 -0.899100 10.438706 2.107761 32 1 0 3.996893 11.854818 6.094998 33 1 0 0.828079 12.596889 3.501713 34 1 0 0.904310 7.985726 5.327958 35 1 0 -2.211720 8.974572 4.140776 36 1 0 -2.733758 7.069950 8.956125 37 1 0 -1.028789 6.770015 10.479509 38 1 0 0.624083 5.737039 11.975683 39 1 0 3.197520 4.971236 8.610950 40 1 0 1.519685 5.988968 7.105925 41 1 0 1.957297 8.680195 2.419934 42 1 0 0.453406 10.828085 -0.975816 43 1 0 -1.575996 11.482678 0.371985 44 1 0 -0.940585 11.085161 4.835923 45 1 0 -0.253846 10.109009 6.146637 46 1 0 -0.481169 6.499092 3.637247 47 1 0 -2.256680 6.513200 3.635042 48 1 0 -1.363558 7.424957 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912923 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636076 4.240967 4.791532 0.000000 5 N 5.439579 3.884174 5.596081 2.841716 0.000000 6 N 5.924583 5.184265 6.195318 3.083103 1.348469 7 N 7.625239 5.329494 5.637042 4.488327 2.190217 8 N 2.553774 5.260561 7.404805 2.760861 4.371707 9 N 9.343261 12.684790 13.144408 9.009733 10.158714 10 C 7.206059 5.845272 6.167914 4.057590 2.080651 11 C 6.591865 4.021889 5.238928 3.800811 1.344810 12 C 4.083781 3.010823 5.824294 2.419701 1.444407 13 C 4.031168 2.882521 4.878519 1.402078 2.494653 14 C 2.845186 3.002633 5.874955 2.437150 3.842579 15 C 3.712785 3.807188 5.595711 2.955524 5.048973 16 C 1.735019 4.223829 7.158221 2.931731 4.260119 17 C 1.713265 6.331304 9.521313 4.976124 5.916625 18 C 2.540814 6.345491 8.773193 4.072118 5.333790 19 C 8.183771 11.568645 12.244537 7.975554 9.159439 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720691 10.828840 6.073236 7.042201 22 C 6.069737 9.945701 11.625141 6.959515 7.950910 23 C 6.759701 10.211071 11.205366 6.762099 7.992357 24 C 6.292598 9.302074 9.900028 5.603861 7.127833 25 C 4.977783 7.982727 8.962365 4.465693 6.104513 26 C 5.259930 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587693 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146144 30 C 6.920198 2.342378 3.607361 4.795110 4.708992 31 C 5.599939 1.353007 4.065834 3.683851 3.679084 32 H 7.991439 6.920444 6.814218 4.782424 3.122707 33 H 6.776767 3.415746 5.039132 4.288985 2.135163 34 H 4.102364 4.776290 5.736520 0.976914 3.230740 35 H 2.842512 2.285096 6.224168 3.355001 4.112744 36 H 2.448123 7.241675 10.601075 6.039944 6.840452 37 H 4.419718 8.732407 11.359615 6.576980 7.296827 38 H 6.766780 10.808872 12.674552 7.981889 8.802103 39 H 7.118226 9.741426 9.737787 5.790568 7.452458 40 H 4.921526 7.361526 7.951033 3.613995 5.602413 41 H 6.555859 4.510988 2.589129 2.247994 3.769526 42 H 8.867518 4.503007 2.594725 5.988896 6.115127 43 H 7.361163 2.554501 4.507395 5.764526 5.439583 44 H 4.149060 2.310302 6.145752 3.358953 2.072497 45 H 3.492336 3.839082 6.765771 2.721347 2.042556 46 H 4.205330 4.649289 5.472424 2.619523 5.173623 47 H 3.462966 4.387735 6.570555 3.938629 5.954220 48 H 4.608683 3.469749 4.877626 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424524 0.000000 9 N 9.170158 11.255046 7.627726 0.000000 10 C 1.320773 1.357194 5.728222 9.941725 0.000000 11 C 2.201628 1.321097 5.659478 11.329774 2.085211 12 C 2.430540 3.599551 3.369457 10.036985 3.469098 13 C 3.295082 4.407247 2.966598 10.004531 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722379 15 C 5.733298 6.923211 3.169517 10.357372 6.774982 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020400 8.031620 2.305366 7.756215 7.336387 18 C 5.232962 7.358982 1.377499 6.858757 6.538025 19 C 8.236725 10.379935 6.482612 1.162374 9.093413 20 C 5.620829 7.858184 2.461103 5.390008 6.842564 21 C 6.536840 8.789902 3.730629 4.829830 7.715262 22 C 7.260549 9.511171 4.874978 3.508203 8.330767 23 C 7.182148 9.390754 5.085882 2.591264 8.158184 24 C 6.356266 8.521678 4.248216 3.509324 7.333406 25 C 5.523108 7.716488 2.867578 4.831462 6.634422 26 C 4.024343 4.365367 4.423072 11.339429 4.652802 27 C 4.398189 4.471401 5.180074 11.507105 4.775504 28 C 5.483738 5.048000 6.529367 12.820884 5.623646 29 C 6.175329 5.506985 7.203678 13.910732 6.298119 30 C 5.915786 5.416890 6.684519 13.782175 6.205063 31 C 4.908998 4.866020 5.359352 12.562633 5.432102 32 H 2.100039 2.150099 6.347620 9.643239 1.081838 33 H 3.230380 2.148552 6.153829 12.274424 3.145358 34 H 3.243617 5.022888 1.912372 8.158647 4.380865 35 H 5.082663 6.126276 3.320696 10.941707 6.139025 36 H 6.889758 8.921507 3.349247 7.712523 8.190146 37 H 6.907937 9.116547 4.071847 5.633648 8.111533 38 H 8.093472 10.325578 5.833747 3.490122 9.132571 39 H 6.614055 8.664813 4.888201 3.492588 7.469696 40 H 5.108747 7.194921 2.520198 5.646024 6.196299 41 H 4.188006 4.537495 4.923206 10.699309 4.577863 42 H 7.122995 6.232869 8.277092 14.912507 7.123513 43 H 6.712347 6.088901 7.445592 14.694862 6.974682 44 H 3.258278 3.957385 4.081749 10.967673 4.116033 45 H 2.516942 4.185357 2.759487 9.211183 3.746531 46 H 5.632349 6.953058 2.986140 9.629663 6.658037 47 H 6.632450 7.913462 3.468443 10.538484 7.736457 48 H 6.078363 6.931864 4.176267 11.318953 6.977373 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787597 2.542103 1.563969 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965491 2.519206 1.503191 2.479257 17 C 7.205954 4.782511 4.812234 3.912267 4.669647 18 C 6.666154 4.379551 4.264952 3.667700 4.343324 19 C 10.368298 8.960317 8.921259 8.914421 9.256577 20 C 7.381178 5.359474 5.277397 4.930074 5.474201 21 C 8.374813 6.405193 6.524097 6.142545 6.763528 22 C 9.253522 7.483965 7.589951 7.340134 7.878867 23 C 9.250472 7.671621 7.622056 7.537870 7.927697 24 C 8.360658 6.825193 6.589764 6.593714 6.867661 25 C 7.383514 5.626579 5.334346 5.232069 5.558030 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717943 3.581829 2.532475 3.619807 3.661767 28 C 4.380899 4.722033 3.806855 4.766991 4.654939 29 C 4.687502 5.081116 4.350621 5.121823 5.094371 30 C 4.356184 4.392499 3.848307 4.420305 4.635635 31 C 3.665462 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211918 6.626286 7.625633 33 H 1.081173 2.856942 3.581280 4.861183 5.902130 34 H 4.384352 2.658528 1.921932 2.474185 3.066788 35 H 4.903009 2.737002 2.167596 1.093569 2.154114 36 H 8.125007 5.740466 5.871532 4.948571 5.669213 37 H 8.621357 6.561126 6.817609 6.309316 7.040844 38 H 10.093669 8.347078 8.552883 8.271609 8.857403 39 H 8.606949 7.280575 6.930188 7.069576 7.210355 40 H 6.829392 5.136008 4.615308 4.607078 4.786773 41 H 4.007834 3.822481 2.724037 3.860044 3.813590 42 H 5.519766 6.129057 5.434472 6.172759 6.058685 43 H 5.004195 5.073351 4.697584 5.095393 5.348916 44 H 2.722166 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731491 4.174656 46 H 6.063056 4.218964 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719590 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451146 2.423316 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762233 2.485145 3.717011 1.401678 26 C 3.860751 6.240829 5.750404 10.284732 6.757687 27 C 4.868813 7.231235 6.547114 10.517682 7.363234 28 C 6.123172 8.523829 7.899754 11.852432 8.742904 29 C 6.573630 8.983752 8.546845 12.902633 9.541017 30 C 5.868765 8.213551 7.959216 12.722951 9.089299 31 C 4.527306 6.851786 6.606904 11.482583 7.761150 32 H 6.761401 7.935466 7.048821 8.888695 7.142672 33 H 5.722140 7.618961 7.213454 11.283102 8.076519 34 H 2.428648 4.176599 3.161360 7.096284 3.773228 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489805 1.080600 2.214995 6.603725 2.939028 37 H 4.826113 2.738004 2.728279 4.581731 2.162463 38 H 6.863314 5.066776 4.646563 2.673442 3.406810 39 H 6.183019 5.881494 4.632037 2.674445 3.407197 40 H 3.778870 4.033088 2.685432 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752878 6.897267 42 H 7.638073 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774741 8.661644 13.617501 9.866466 44 H 3.378937 5.135201 5.003140 9.874834 6.123337 45 H 2.552590 3.919499 3.531081 8.120771 4.475381 46 H 2.763942 4.792919 4.183514 8.565973 5.078981 47 H 2.689584 4.480669 4.392890 9.428880 5.578476 48 H 3.434301 5.703892 5.399617 10.234313 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031560 9.072273 9.025009 7.915831 6.705353 27 C 8.696279 9.603535 9.356626 8.133944 7.049407 28 C 10.079064 10.986587 10.715479 9.471074 8.410981 29 C 10.840781 11.847954 11.703192 10.513523 9.372106 30 C 10.323622 11.430709 11.448781 10.353768 9.123393 31 C 8.969954 10.100840 10.180201 9.137467 7.875340 32 H 7.923975 8.372045 8.095471 7.325225 6.817640 33 H 9.097283 10.060762 10.115145 9.208467 8.151349 34 H 5.105027 5.998749 5.843246 4.725097 3.531859 35 H 6.800758 8.070040 8.397786 7.540983 6.166330 36 H 2.928444 4.248959 5.272058 5.286501 4.290289 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247975 9.040582 8.662397 7.387663 6.404437 42 H 11.918158 12.914323 12.740725 11.530521 10.411041 43 H 11.054330 12.213623 12.314745 11.265668 10.002673 44 H 7.090144 8.247350 8.556991 7.778486 6.542485 45 H 5.418994 6.518328 6.813462 6.092252 4.902033 46 H 6.434170 7.420877 7.299977 6.144551 4.914873 47 H 6.773749 7.929632 8.085250 7.122462 5.811288 48 H 7.826410 8.928562 8.928063 7.816289 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623588 5.608476 6.429633 7.194204 7.206746 33 H 3.141589 3.656988 4.065572 4.061793 3.593019 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761457 4.039081 4.996172 5.052506 4.099467 36 H 7.294930 8.307422 9.594866 10.024135 9.209194 37 H 8.336214 9.142079 10.511765 11.159764 10.518175 38 H 10.051636 10.628415 12.013632 12.845579 12.382233 39 H 8.137892 8.171039 9.453983 10.588993 10.571218 40 H 5.884065 6.111600 7.450810 8.461093 8.304406 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739348 3.988167 4.926238 4.982237 4.047950 45 H 3.459785 4.486748 5.711447 6.134565 5.430345 46 H 3.321328 3.651796 4.733612 5.439410 5.222376 47 H 4.004458 4.723485 5.636185 5.957632 5.403754 48 H 2.662977 3.187349 3.924474 4.233581 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471026 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431599 5.012215 4.960222 0.000000 35 H 2.828394 7.117702 4.771787 3.478053 0.000000 36 H 7.849495 8.739718 8.543087 5.218982 5.204584 37 H 9.141241 8.386694 9.278473 5.635007 6.814612 38 H 11.036378 9.131567 10.904464 7.023345 8.939193 39 H 9.432231 7.372429 9.479934 5.012385 8.078925 40 H 7.115640 6.447227 7.558657 2.743519 5.623995 41 H 3.368800 5.267284 4.217330 3.169806 4.519807 42 H 3.389592 7.975393 4.828800 6.929638 6.059531 43 H 2.135646 7.996778 4.100760 6.553034 4.571490 44 H 2.804014 5.153284 2.682090 3.640361 2.560000 45 H 4.103361 4.595574 3.788896 2.553407 3.023854 46 H 4.246712 7.401175 6.238240 2.643508 3.062083 47 H 4.425518 8.584372 6.822374 3.876358 2.513193 48 H 3.063952 7.871550 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305988 0.000000 38 H 4.708448 2.457145 0.000000 39 H 6.301095 4.958710 4.304702 0.000000 40 H 4.762724 4.299514 4.957834 2.473056 0.000000 41 H 8.204918 8.804672 10.087218 7.322787 5.421505 42 H 11.087156 12.242929 13.917227 11.564555 9.479902 43 H 9.721112 11.165602 13.133869 11.535418 9.225510 44 H 6.026064 7.104811 9.056863 8.291852 6.097296 45 H 4.824838 5.524781 7.339118 6.661942 4.586980 46 H 5.804351 6.869486 8.445816 6.372190 4.036752 47 H 5.371359 6.958477 8.858189 7.542255 5.155849 48 H 6.700583 8.106201 9.917878 8.081850 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474213 5.982107 4.526423 0.000000 45 H 4.562782 7.193512 6.081254 1.772697 0.000000 46 H 3.490728 6.394839 6.057781 4.762344 4.402296 47 H 4.891825 6.871885 5.983860 4.906837 4.821752 48 H 3.550194 5.130729 4.544281 4.413263 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830731407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000013 -0.000006 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000076 0.000000207 0.000000077 2 9 0.000000191 0.000000824 0.000000500 3 9 -0.000000025 0.000000768 0.000000122 4 8 -0.000000000 -0.000000017 -0.000000032 5 7 0.000000096 -0.000000157 0.000000493 6 7 0.000000511 -0.000000296 0.000000482 7 7 0.000000610 -0.000000287 0.000000870 8 7 -0.000000217 -0.000000035 -0.000000363 9 7 -0.000000545 -0.000001611 -0.000000990 10 6 0.000000397 -0.000000281 0.000000368 11 6 0.000000665 0.000000178 0.000000686 12 6 0.000000345 -0.000000012 0.000000379 13 6 0.000000044 0.000000372 0.000000159 14 6 -0.000000053 0.000000466 0.000000016 15 6 -0.000000253 0.000000593 -0.000000203 16 6 0.000000134 0.000000040 -0.000000064 17 6 -0.000000214 -0.000000068 -0.000000158 18 6 -0.000000239 -0.000000280 -0.000000226 19 6 -0.000000094 -0.000001641 -0.000000516 20 6 -0.000000218 -0.000000570 -0.000000319 21 6 -0.000000228 -0.000000782 -0.000000372 22 6 -0.000000328 -0.000001034 -0.000000531 23 6 -0.000000391 -0.000001114 -0.000000632 24 6 -0.000000360 -0.000000912 -0.000000762 25 6 -0.000000236 -0.000000647 -0.000000583 26 6 0.000000102 0.000000548 0.000000221 27 6 0.000000068 0.000000514 0.000000080 28 6 0.000000001 0.000000775 0.000000186 29 6 0.000000146 0.000001009 0.000000383 30 6 0.000000250 0.000000990 0.000000429 31 6 0.000000189 0.000000834 0.000000337 32 1 0.000000382 -0.000000623 0.000000505 33 1 0.000000443 0.000000339 0.000000667 34 1 -0.000000084 -0.000000003 -0.000000123 35 1 0.000000029 0.000000617 0.000000134 36 1 -0.000000069 -0.000000218 -0.000000192 37 1 -0.000000112 -0.000000738 -0.000000305 38 1 -0.000000223 -0.000001262 -0.000000500 39 1 -0.000000376 -0.000000999 -0.000000734 40 1 -0.000000320 -0.000000462 -0.000000510 41 1 -0.000000035 0.000000358 0.000000008 42 1 0.000000164 0.000001179 0.000000449 43 1 0.000000275 0.000001208 0.000000606 44 1 0.000000346 0.000000329 0.000000431 45 1 0.000000175 -0.000000054 0.000000380 46 1 -0.000000323 0.000000460 -0.000000359 47 1 -0.000000320 0.000000697 -0.000000314 48 1 -0.000000221 0.000000796 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001641 RMS 0.000000512 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 0.000000046 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= -6.05D-11 DEPred=-6.40D-12 R= 9.45D+00 Trust test= 9.45D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00195 0.00301 0.00326 0.00406 0.00764 Eigenvalues --- 0.00946 0.00964 0.01081 0.01412 0.01650 Eigenvalues --- 0.01806 0.01921 0.02053 0.02069 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02185 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02267 0.02279 0.02295 0.02408 Eigenvalues --- 0.02456 0.02500 0.03181 0.04574 0.04751 Eigenvalues --- 0.04887 0.05046 0.05482 0.05543 0.05597 Eigenvalues --- 0.05744 0.05965 0.06640 0.06723 0.07289 Eigenvalues --- 0.07416 0.08513 0.08620 0.09814 0.12749 Eigenvalues --- 0.15025 0.15484 0.15768 0.15909 0.15952 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16026 0.16052 0.16158 0.16951 0.18392 Eigenvalues --- 0.19008 0.19420 0.20784 0.21938 0.22189 Eigenvalues --- 0.22264 0.22936 0.23114 0.23506 0.23882 Eigenvalues --- 0.24355 0.24594 0.24844 0.24923 0.25040 Eigenvalues --- 0.25174 0.25350 0.25755 0.26350 0.26843 Eigenvalues --- 0.27553 0.28891 0.29565 0.29960 0.30751 Eigenvalues --- 0.32536 0.33372 0.34458 0.34506 0.34544 Eigenvalues --- 0.34683 0.34726 0.34802 0.35274 0.35360 Eigenvalues --- 0.35419 0.35442 0.35487 0.35497 0.35550 Eigenvalues --- 0.35669 0.35972 0.36019 0.36479 0.36928 Eigenvalues --- 0.39894 0.40826 0.41109 0.42032 0.42452 Eigenvalues --- 0.42972 0.44391 0.45501 0.45864 0.46740 Eigenvalues --- 0.46819 0.46982 0.47483 0.47708 0.48011 Eigenvalues --- 0.48093 0.48557 0.49116 0.51120 0.51690 Eigenvalues --- 0.52552 0.53973 0.54361 0.56648 0.59614 Eigenvalues --- 0.62835 0.68048 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.27469748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95272865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 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R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.148432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975546 6.693356 2 9 0 -1.999298 10.813145 2.800565 3 9 0 2.382601 9.366912 -0.039967 4 8 0 1.081473 8.427449 4.474815 5 7 0 1.112727 11.201112 5.092207 6 7 0 2.117570 10.929025 5.949311 7 7 0 2.699226 12.613275 4.557541 8 7 0 -0.488849 7.381087 6.490150 9 7 0 3.764179 4.213622 11.972953 10 6 0 3.042216 11.800599 5.588991 11 6 0 1.476784 12.202168 4.271316 12 6 0 -0.110678 10.433586 5.114461 13 6 0 -0.055619 9.193678 4.182002 14 6 0 -1.352209 8.341260 4.377540 15 6 0 -1.363536 7.116941 3.455195 16 6 0 -1.474793 7.893215 5.807160 17 6 0 -2.183717 7.277533 8.049449 18 6 0 -0.864188 7.032603 7.768893 19 6 0 2.979994 4.694069 11.262081 20 6 0 0.123380 6.438857 8.679763 21 6 0 -0.114984 6.362627 10.059542 22 6 0 0.815616 5.789141 10.909368 23 6 0 2.015262 5.284077 10.388633 24 6 0 2.268882 5.361899 9.013070 25 6 0 1.328593 5.934733 8.171805 26 6 0 0.066465 9.647613 2.732748 27 6 0 1.182925 9.292708 1.975278 28 6 0 1.296068 9.724351 0.662986 29 6 0 0.330577 10.509351 0.053109 30 6 0 -0.787959 10.870526 0.796543 31 6 0 -0.899101 10.438698 2.107756 32 1 0 3.996882 11.854835 6.095000 33 1 0 0.828068 12.596896 3.501711 34 1 0 0.904311 7.985731 5.327961 35 1 0 -2.211719 8.974568 4.140774 36 1 0 -2.733748 7.069984 8.956138 37 1 0 -1.028777 6.770029 10.479515 38 1 0 0.624091 5.737040 11.975684 39 1 0 3.197508 4.971209 8.610942 40 1 0 1.519676 5.988953 7.105922 41 1 0 1.957305 8.680205 2.419940 42 1 0 0.453411 10.828079 -0.975818 43 1 0 -1.575999 11.482662 0.371976 44 1 0 -0.940590 11.085162 4.835913 45 1 0 -0.253856 10.109015 6.146634 46 1 0 -0.481162 6.499089 3.637255 47 1 0 -2.256673 6.513194 3.635047 48 1 0 -1.363551 7.424949 2.406751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636072 4.240968 4.791533 0.000000 5 N 5.439562 3.884178 5.596077 2.841717 0.000000 6 N 5.924565 5.184268 6.195312 3.083102 1.348469 7 N 7.625222 5.329499 5.637039 4.488330 2.190217 8 N 2.553774 5.260563 7.404807 2.760862 4.371714 9 N 9.343262 12.684797 13.144406 9.009735 10.158734 10 C 7.206040 5.845276 6.167909 4.057591 2.080651 11 C 6.591848 4.021895 5.238926 3.800814 1.344810 12 C 4.083766 3.010825 5.824291 2.419701 1.444407 13 C 4.031162 2.882521 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712794 3.807185 5.595719 2.955524 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260117 17 C 1.713265 6.331300 9.521314 4.976121 5.916612 18 C 2.540814 6.345491 8.773194 4.072117 5.333789 19 C 8.183772 11.568652 12.244535 7.975556 9.159457 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720694 10.828838 6.073234 7.042203 22 C 6.069738 9.945706 11.625139 6.959514 7.950917 23 C 6.759702 10.211076 11.205365 6.762100 7.992372 24 C 6.292598 9.302079 9.900028 5.603865 7.127852 25 C 4.977783 7.982731 8.962366 4.465696 6.104529 26 C 5.259926 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655432 28 C 7.587694 4.076046 1.342557 4.032127 4.672519 29 C 7.833789 3.615124 2.350454 4.944658 5.146144 30 C 6.920195 2.342378 3.607361 4.795110 4.708994 31 C 5.599934 1.353007 4.065834 3.683852 3.679086 32 H 7.991421 6.920448 6.814212 4.782425 3.122707 33 H 6.776751 3.415753 5.039132 4.288990 2.135163 34 H 4.102360 4.776290 5.736520 0.976913 3.230742 35 H 2.842510 2.285093 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039940 6.840435 37 H 4.419719 8.732410 11.359613 6.576976 7.296823 38 H 6.766781 10.808877 12.674549 7.981888 8.802107 39 H 7.118226 9.741432 9.737788 5.790574 7.452483 40 H 4.921525 7.361529 7.951036 3.614002 5.602433 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988897 6.115127 43 H 7.361159 2.554501 4.507395 5.764526 5.439586 44 H 4.149045 2.310303 6.145746 3.358953 2.072496 45 H 3.492315 3.839082 6.765771 2.721350 2.042557 46 H 4.205340 4.649287 5.472432 2.619524 5.173624 47 H 3.462982 4.387731 6.570563 3.938629 5.954220 48 H 4.608692 3.469746 4.877634 3.355597 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435515 6.424531 0.000000 9 N 9.170181 11.255071 7.627727 0.000000 10 C 1.320773 1.357193 5.728228 9.941751 0.000000 11 C 2.201628 1.321097 5.659485 11.329795 2.085210 12 C 2.430540 3.599551 3.369463 10.037000 3.469098 13 C 3.295082 4.407249 2.966601 10.004536 4.286285 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733297 6.923214 3.169511 10.357361 6.774982 16 C 4.705467 6.423624 1.304161 8.888376 5.976505 17 C 6.020386 8.031606 2.305366 7.756216 7.336372 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236746 10.379957 6.482613 1.162374 9.093437 20 C 5.620834 7.858189 2.461103 5.390008 6.842569 21 C 6.536841 8.789902 3.730629 4.829831 7.715262 22 C 7.260556 9.511178 4.874978 3.508204 8.330774 23 C 7.182165 9.390772 5.085882 2.591265 8.158202 24 C 6.356289 8.521701 4.248215 3.509325 7.333432 25 C 5.523126 7.716506 2.867577 4.831462 6.634442 26 C 4.024342 4.365370 4.423074 11.339433 4.652802 27 C 4.398186 4.471400 5.180076 11.507106 4.775501 28 C 5.483734 5.047999 6.529369 12.820884 5.623643 29 C 6.175328 5.506987 7.203679 13.910734 6.298119 30 C 5.915787 5.416894 6.684520 13.782179 6.205065 31 C 4.908999 4.866024 5.359354 12.562638 5.432104 32 H 2.100039 2.150098 6.347626 9.643268 1.081838 33 H 3.230380 2.148552 6.153837 12.274444 3.145358 34 H 3.243618 5.022891 1.912373 8.158650 4.380867 35 H 5.082662 6.126277 3.320697 10.941708 6.139024 36 H 6.889739 8.921488 3.349247 7.712524 8.190126 37 H 6.907930 9.116540 4.071848 5.633649 8.111525 38 H 8.093476 10.325581 5.833747 3.490123 9.132574 39 H 6.614085 8.664844 4.888200 3.492588 7.469731 40 H 5.108771 7.194944 2.520195 5.646024 6.196324 41 H 4.187999 4.537491 4.923209 10.699309 4.577857 42 H 7.122993 6.232871 8.277094 14.912508 7.123513 43 H 6.712349 6.088907 7.445593 14.694867 6.974686 44 H 3.258278 3.957383 4.081757 10.967691 4.116032 45 H 2.516945 4.185358 2.759496 9.211203 3.746533 46 H 5.632348 6.953061 2.986132 9.629649 6.658038 47 H 6.632449 7.913464 3.468436 10.538471 7.736457 48 H 6.078362 6.931867 4.176263 11.318942 6.977374 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479257 17 C 7.205941 4.782501 4.812230 3.912268 4.669653 18 C 6.666153 4.379551 4.264952 3.667700 4.343323 19 C 10.368317 8.960331 8.921264 8.914421 9.256567 20 C 7.381183 5.359479 5.277399 4.930074 5.474197 21 C 8.374815 6.405197 6.524097 6.142545 6.763525 22 C 9.253529 7.483972 7.589953 7.340134 7.878862 23 C 9.250487 7.671633 7.622060 7.537870 7.927688 24 C 8.360678 6.825208 6.589769 6.593712 6.867650 25 C 7.383531 5.626591 5.334351 5.232067 5.558020 26 C 3.298779 2.514298 1.523581 2.534667 2.995185 27 C 3.717944 3.581827 2.532475 3.619809 3.661772 28 C 4.380900 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356189 4.392499 3.848308 4.420305 4.635635 31 C 3.665467 3.108362 2.562037 3.123535 3.614604 32 H 3.130073 4.455722 5.211917 6.626286 7.625634 33 H 1.081173 2.856942 3.581283 4.861185 5.902135 34 H 4.384355 2.658530 1.921933 2.474184 3.066786 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124990 5.740453 5.871527 4.948571 5.669221 37 H 8.621352 6.561125 6.817608 6.309317 7.040844 38 H 10.093673 8.347083 8.552884 8.271609 8.857399 39 H 8.606975 7.280593 6.930194 7.069573 7.210341 40 H 6.829412 5.136023 4.615314 4.607075 4.786760 41 H 4.007832 3.822479 2.724038 3.860047 3.813598 42 H 5.519768 6.129056 5.434472 6.172760 6.058689 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722163 1.091281 2.188260 2.812211 4.222800 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707805 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826766 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719590 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423316 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451474 2.423657 25 C 4.157664 3.762233 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750404 10.284735 6.757688 27 C 4.868815 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213549 7.959216 12.722955 9.089301 31 C 4.527306 6.851783 6.606904 11.482588 7.761152 32 H 6.761399 7.935450 7.048818 8.888721 7.142678 33 H 5.722139 7.618950 7.213454 11.283121 8.076525 34 H 2.428646 4.176596 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214995 6.603726 2.939028 37 H 4.826114 2.738004 2.728279 4.581732 2.162463 38 H 6.863315 5.066776 4.646563 2.673443 3.406810 39 H 6.183017 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033088 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774738 8.661644 13.617505 9.866467 44 H 3.378937 5.135194 5.003143 9.874851 6.123346 45 H 2.552587 3.919485 3.531082 8.120790 4.475390 46 H 2.763942 4.792924 4.183512 8.565960 5.078975 47 H 2.689585 4.480679 4.392889 9.428867 5.578470 48 H 3.434301 5.703897 5.399616 10.234303 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031561 9.072274 9.025012 7.915835 6.705356 27 C 8.696278 9.603534 9.356626 8.133946 7.049409 28 C 10.079063 10.986586 10.715479 9.471075 8.410983 29 C 10.840781 11.847954 11.703193 10.513525 9.372108 30 C 10.323623 11.430711 11.448784 10.353770 9.123395 31 C 8.969955 10.100843 10.180205 9.137471 7.875343 32 H 7.923975 8.372051 8.095491 7.325253 6.817661 33 H 9.097285 10.060769 10.115160 9.208486 8.151363 34 H 5.105025 5.998749 5.843248 4.725101 3.531863 35 H 6.800760 8.070042 8.397788 7.540983 6.166329 36 H 2.928443 4.248959 5.272059 5.286502 4.290290 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247973 9.040581 8.662397 7.387665 6.404440 42 H 11.918158 12.914323 12.740726 11.530522 10.411042 43 H 11.054332 12.213625 12.314749 11.265671 10.002675 44 H 7.090152 8.247360 8.557006 7.778502 6.542498 45 H 5.418999 6.518338 6.813478 6.092272 4.902050 46 H 6.434164 7.420869 7.299965 6.144536 4.914861 47 H 6.773746 7.929626 8.085239 7.122447 5.811275 48 H 7.826407 8.928557 8.928054 7.816277 6.534847 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623588 5.608472 6.429629 7.194204 7.206748 33 H 3.141594 3.656991 4.065575 4.061797 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336213 9.142077 10.511763 11.159763 10.518175 38 H 10.051636 10.628414 12.013631 12.845579 12.382235 39 H 8.137896 8.171043 9.453985 10.588995 10.571221 40 H 5.884069 6.111604 7.450813 8.461095 8.304408 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926232 4.982232 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321330 3.651802 4.733618 5.439414 5.222377 47 H 4.004460 4.723490 5.636190 5.957635 5.403755 48 H 2.662979 3.187355 3.924480 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471028 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012217 4.960227 0.000000 35 H 2.828393 7.117701 4.771789 3.478053 0.000000 36 H 7.849491 8.739697 8.543072 5.218978 5.204583 37 H 9.141242 8.386684 9.278470 5.635004 6.814615 38 H 11.036381 9.131570 10.904469 7.023343 8.939195 39 H 9.432236 7.372468 9.479958 5.012391 8.078924 40 H 7.115643 6.447254 7.558675 2.743527 5.623993 41 H 3.368800 5.267278 4.217330 3.169807 4.519810 42 H 3.389592 7.975393 4.828805 6.929638 6.059532 43 H 2.135645 7.996782 4.100768 6.553034 4.571489 44 H 2.804011 5.153283 2.682086 3.640363 2.559999 45 H 4.103361 4.595577 3.788895 2.553412 3.023851 46 H 4.246712 7.401175 6.238245 2.643506 3.062083 47 H 4.425517 8.584372 6.822377 3.876356 2.513193 48 H 3.063951 7.871551 5.722864 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305987 0.000000 38 H 4.708448 2.457145 0.000000 39 H 6.301096 4.958710 4.304702 0.000000 40 H 4.762725 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804669 10.087215 7.322790 5.421510 42 H 11.087155 12.242929 13.917227 11.564556 9.479904 43 H 9.721108 11.165603 13.133872 11.535421 9.225511 44 H 6.026054 7.104814 9.056873 8.291871 6.097310 45 H 4.824821 5.524780 7.339126 6.661965 4.586999 46 H 5.804359 6.869484 8.445809 6.372173 4.036736 47 H 5.371371 6.958479 8.858185 7.542236 5.155832 48 H 6.700590 8.106202 9.917874 8.081836 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474208 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490736 6.394843 6.057781 4.762343 4.402297 47 H 4.891833 6.871889 5.983858 4.906836 4.821750 48 H 3.550201 5.130733 4.544280 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828771000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000010 0.000006 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2870 33. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000090 0.000000218 -0.000000064 2 9 0.000000276 0.000000816 0.000000473 3 9 -0.000000005 0.000000723 0.000000092 4 8 -0.000000040 0.000000117 -0.000000070 5 7 0.000000506 -0.000000017 0.000000500 6 7 0.000000249 -0.000000294 0.000000354 7 7 0.000000567 -0.000000106 0.000000653 8 7 -0.000000133 -0.000000106 -0.000000103 9 7 -0.000000425 -0.000001685 -0.000000875 10 6 0.000000473 -0.000000485 0.000000640 11 6 0.000000285 -0.000000003 0.000000647 12 6 0.000000244 0.000000222 0.000000341 13 6 0.000000042 0.000000265 0.000000106 14 6 -0.000000054 0.000000420 -0.000000016 15 6 -0.000000227 0.000000622 -0.000000209 16 6 -0.000000093 0.000000237 -0.000000027 17 6 -0.000000062 -0.000000179 -0.000000208 18 6 -0.000000056 -0.000000239 -0.000000290 19 6 -0.000000348 -0.000001467 -0.000000742 20 6 -0.000000199 -0.000000579 -0.000000402 21 6 -0.000000187 -0.000000801 -0.000000453 22 6 -0.000000289 -0.000001064 -0.000000495 23 6 -0.000000349 -0.000001127 -0.000000688 24 6 -0.000000342 -0.000000920 -0.000000684 25 6 -0.000000361 -0.000000611 -0.000000480 26 6 0.000000077 0.000000551 0.000000218 27 6 -0.000000004 0.000000535 0.000000153 28 6 0.000000058 0.000000772 0.000000214 29 6 0.000000158 0.000001009 0.000000361 30 6 0.000000189 0.000001042 0.000000491 31 6 0.000000185 0.000000767 0.000000405 32 1 0.000000522 -0.000000622 0.000000542 33 1 0.000000537 0.000000287 0.000000773 34 1 -0.000000066 -0.000000099 -0.000000077 35 1 0.000000031 0.000000588 0.000000154 36 1 -0.000000137 -0.000000238 -0.000000199 37 1 -0.000000116 -0.000000762 -0.000000288 38 1 -0.000000222 -0.000001261 -0.000000514 39 1 -0.000000401 -0.000000973 -0.000000723 40 1 -0.000000299 -0.000000472 -0.000000482 41 1 -0.000000063 0.000000328 -0.000000022 42 1 0.000000160 0.000001183 0.000000417 43 1 0.000000288 0.000001214 0.000000593 44 1 0.000000319 0.000000265 0.000000543 45 1 0.000000267 -0.000000026 0.000000278 46 1 -0.000000321 0.000000450 -0.000000358 47 1 -0.000000321 0.000000694 -0.000000314 48 1 -0.000000225 0.000000809 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001685 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000030 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= 7.32D-11 DEPred=-4.15D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00196 0.00303 0.00326 0.00406 0.00757 Eigenvalues --- 0.00947 0.00952 0.01099 0.01415 0.01650 Eigenvalues --- 0.01807 0.01922 0.02055 0.02069 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02185 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02267 0.02280 0.02295 0.02407 Eigenvalues --- 0.02456 0.02500 0.03176 0.04570 0.04748 Eigenvalues --- 0.04867 0.05055 0.05484 0.05545 0.05596 Eigenvalues --- 0.05778 0.05956 0.06605 0.06720 0.07294 Eigenvalues --- 0.07419 0.08513 0.08628 0.09817 0.12755 Eigenvalues --- 0.15042 0.15482 0.15759 0.15912 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16025 0.16052 0.16159 0.16954 0.18367 Eigenvalues --- 0.18981 0.19421 0.20797 0.21922 0.22146 Eigenvalues --- 0.22227 0.22935 0.23120 0.23511 0.23880 Eigenvalues --- 0.24336 0.24584 0.24850 0.24922 0.25040 Eigenvalues --- 0.25172 0.25348 0.25754 0.26345 0.26855 Eigenvalues --- 0.27558 0.28899 0.29563 0.29970 0.30747 Eigenvalues --- 0.32553 0.33374 0.34458 0.34506 0.34541 Eigenvalues --- 0.34672 0.34716 0.34800 0.35275 0.35360 Eigenvalues --- 0.35419 0.35443 0.35488 0.35496 0.35550 Eigenvalues --- 0.35670 0.35971 0.36013 0.36463 0.36927 Eigenvalues --- 0.39872 0.40836 0.41137 0.42061 0.42449 Eigenvalues --- 0.42979 0.44389 0.45505 0.45860 0.46742 Eigenvalues --- 0.46816 0.46983 0.47479 0.47705 0.48024 Eigenvalues --- 0.48092 0.48561 0.49127 0.51102 0.51671 Eigenvalues --- 0.52538 0.53969 0.54358 0.56651 0.59627 Eigenvalues --- 0.62825 0.68020 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.61390356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95777883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91751 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 -0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 -0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27173 0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 -0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11044 D10 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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-0.00000 0.00099 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.023699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964153 7.975523 6.693347 2 9 0 -1.999294 10.813158 2.800573 3 9 0 2.382589 9.366905 -0.039974 4 8 0 1.081469 8.427444 4.474811 5 7 0 1.112735 11.201103 5.092210 6 7 0 2.117576 10.929012 5.949316 7 7 0 2.699243 12.613256 4.557544 8 7 0 -0.488851 7.381089 6.490149 9 7 0 3.764188 4.213657 11.972962 10 6 0 3.042227 11.800580 5.588996 11 6 0 1.476799 12.202155 4.271318 12 6 0 -0.110674 10.433582 5.114464 13 6 0 -0.055621 9.193677 4.182002 14 6 0 -1.352213 8.341262 4.377539 15 6 0 -1.363544 7.116947 3.455189 16 6 0 -1.474796 7.893212 5.807157 17 6 0 -2.183724 7.277510 8.049440 18 6 0 -0.864192 7.032596 7.768888 19 6 0 2.980001 4.694095 11.262087 20 6 0 0.123378 6.438857 8.679761 21 6 0 -0.114991 6.362619 10.059538 22 6 0 0.815611 5.789141 10.909368 23 6 0 2.015266 5.284094 10.388637 24 6 0 2.268892 5.361925 9.013075 25 6 0 1.328600 5.934750 8.171808 26 6 0 0.066462 9.647615 2.732748 27 6 0 1.182918 9.292704 1.975275 28 6 0 1.296060 9.724349 0.662983 29 6 0 0.330573 10.509357 0.053111 30 6 0 -0.787959 10.870537 0.796549 31 6 0 -0.899100 10.438707 2.107760 32 1 0 3.996893 11.854811 6.095005 33 1 0 0.828086 12.596885 3.501712 34 1 0 0.904308 7.985726 5.327957 35 1 0 -2.211721 8.974573 4.140776 36 1 0 -2.733758 7.069951 8.956125 37 1 0 -1.028792 6.770008 10.479508 38 1 0 0.624081 5.737034 11.975682 39 1 0 3.197525 4.971247 8.610950 40 1 0 1.519688 5.988976 7.105925 41 1 0 1.957295 8.680194 2.419933 42 1 0 0.453406 10.828086 -0.975816 43 1 0 -1.575996 11.482679 0.371985 44 1 0 -0.940584 11.085162 4.835921 45 1 0 -0.253849 10.109009 6.146636 46 1 0 -0.481172 6.499091 3.637246 47 1 0 -2.256683 6.513201 3.635041 48 1 0 -1.363561 7.424958 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912924 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636076 4.240967 4.791532 0.000000 5 N 5.439579 3.884176 5.596081 2.841715 0.000000 6 N 5.924580 5.184266 6.195321 3.083103 1.348469 7 N 7.625239 5.329497 5.637041 4.488324 2.190217 8 N 2.553774 5.260561 7.404805 2.760860 4.371706 9 N 9.343262 12.684789 13.144406 9.009732 10.158708 10 C 7.206056 5.845274 6.167917 4.057588 2.080651 11 C 6.591866 4.021893 5.238926 3.800808 1.344810 12 C 4.083782 3.010823 5.824293 2.419701 1.444407 13 C 4.031168 2.882521 4.878519 1.402078 2.494653 14 C 2.845186 3.002633 5.874956 2.437150 3.842579 15 C 3.712784 3.807188 5.595712 2.955524 5.048973 16 C 1.735019 4.223829 7.158221 2.931731 4.260118 17 C 1.713265 6.331305 9.521313 4.976124 5.916623 18 C 2.540814 6.345492 8.773193 4.072118 5.333788 19 C 8.183772 11.568644 12.244535 7.975553 9.159433 20 C 3.979953 7.629227 9.471603 4.749108 6.043867 21 C 4.695788 8.720692 10.828840 6.073236 7.042200 22 C 6.069737 9.945702 11.625140 6.959515 7.950907 23 C 6.759702 10.211070 11.205364 6.762097 7.992352 24 C 6.292599 9.302072 9.900025 5.603858 7.127824 25 C 4.977783 7.982726 8.962362 4.465690 6.104506 26 C 5.259930 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833791 3.615124 2.350454 4.944658 5.146145 30 C 6.920199 2.342378 3.607361 4.795110 4.708993 31 C 5.599940 1.353007 4.065834 3.683851 3.679085 32 H 7.991436 6.920447 6.814222 4.782423 3.122707 33 H 6.776769 3.415751 5.039126 4.288982 2.135163 34 H 4.102364 4.776291 5.736519 0.976914 3.230738 35 H 2.842512 2.285096 6.224169 3.355001 4.112745 36 H 2.448123 7.241675 10.601075 6.039944 6.840450 37 H 4.419718 8.732410 11.359617 6.576982 7.296829 38 H 6.766780 10.808874 12.674553 7.981890 8.802102 39 H 7.118226 9.741423 9.737783 5.790564 7.452448 40 H 4.921526 7.361523 7.951029 3.613990 5.602403 41 H 6.555859 4.510989 2.589129 2.247994 3.769526 42 H 8.867519 4.503007 2.594725 5.988896 6.115128 43 H 7.361164 2.554501 4.507395 5.764526 5.439585 44 H 4.149063 2.310302 6.145750 3.358953 2.072497 45 H 3.492334 3.839081 6.765772 2.721348 2.042556 46 H 4.205330 4.649289 5.472424 2.619524 5.173622 47 H 3.462966 4.387735 6.570556 3.938629 5.954220 48 H 4.608683 3.469749 4.877627 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435506 6.424521 0.000000 9 N 9.170150 11.255035 7.627727 0.000000 10 C 1.320773 1.357193 5.728218 9.941713 0.000000 11 C 2.201628 1.321097 5.659476 11.329766 2.085211 12 C 2.430539 3.599551 3.369457 10.036983 3.469098 13 C 3.295083 4.407247 2.966598 10.004530 4.286284 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733298 6.923210 3.169517 10.357374 6.774981 16 C 4.705468 6.423624 1.304161 8.888377 5.976505 17 C 6.020395 8.031617 2.305366 7.756216 7.336382 18 C 5.232957 7.358978 1.377499 6.858758 6.538020 19 C 8.236717 10.379924 6.482613 1.162374 9.093402 20 C 5.620822 7.858177 2.461103 5.390008 6.842556 21 C 6.536836 8.789898 3.730629 4.829831 7.715257 22 C 7.260544 9.511166 4.874979 3.508204 8.330760 23 C 7.182140 9.390744 5.085882 2.591265 8.158173 24 C 6.356255 8.521664 4.248215 3.509325 7.333392 25 C 5.523097 7.716476 2.867578 4.831462 6.634410 26 C 4.024345 4.365368 4.423072 11.339428 4.652804 27 C 4.398192 4.471401 5.180074 11.507104 4.775505 28 C 5.483741 5.048000 6.529367 12.820882 5.623649 29 C 6.175332 5.506987 7.203678 13.910731 6.298123 30 C 5.915789 5.416893 6.684519 13.782174 6.205067 31 C 4.909000 4.866023 5.359352 12.562632 5.432104 32 H 2.100039 2.150098 6.347615 9.643224 1.081838 33 H 3.230380 2.148552 6.153829 12.274417 3.145358 34 H 3.243615 5.022884 1.912372 8.158646 4.380861 35 H 5.082662 6.126277 3.320696 10.941707 6.139024 36 H 6.889752 8.921504 3.349247 7.712524 8.190140 37 H 6.907936 9.116548 4.071848 5.633649 8.111532 38 H 8.093469 10.325574 5.833747 3.490123 9.132566 39 H 6.614041 8.664796 4.888200 3.492589 7.469679 40 H 5.108734 7.194906 2.520196 5.646024 6.196283 41 H 4.188008 4.537492 4.923206 10.699308 4.577864 42 H 7.122998 6.232871 8.277093 14.912505 7.123517 43 H 6.712350 6.088906 7.445593 14.694861 6.974686 44 H 3.258278 3.957386 4.081751 10.967672 4.116033 45 H 2.516942 4.185358 2.759487 9.211182 3.746531 46 H 5.632348 6.953056 2.986140 9.629666 6.658036 47 H 6.632450 7.913462 3.468443 10.538488 7.736456 48 H 6.078363 6.931864 4.176268 11.318955 6.977373 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965491 2.519206 1.503191 2.479257 17 C 7.205953 4.782511 4.812234 3.912267 4.669648 18 C 6.666151 4.379551 4.264952 3.667700 4.343324 19 C 10.368290 8.960315 8.921258 8.914422 9.256579 20 C 7.381174 5.359473 5.277396 4.930074 5.474202 21 C 8.374812 6.405194 6.524098 6.142545 6.763528 22 C 9.253519 7.483966 7.589951 7.340134 7.878868 23 C 9.250465 7.671619 7.622055 7.537871 7.927698 24 C 8.360648 6.825190 6.589762 6.593713 6.867663 25 C 7.383505 5.626575 5.334344 5.232068 5.558032 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717942 3.581828 2.532475 3.619807 3.661767 28 C 4.380898 4.722033 3.806855 4.766991 4.654940 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356186 4.392498 3.848307 4.420306 4.635635 31 C 3.665464 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625633 33 H 1.081173 2.856942 3.581279 4.861184 5.902130 34 H 4.384348 2.658528 1.921933 2.474185 3.066789 35 H 4.903010 2.737002 2.167596 1.093569 2.154115 36 H 8.125006 5.740465 5.871532 4.948571 5.669214 37 H 8.621359 6.561129 6.817611 6.309316 7.040844 38 H 10.093668 8.347079 8.552884 8.271609 8.857404 39 H 8.606935 7.280570 6.930184 7.069575 7.210357 40 H 6.829380 5.136002 4.615304 4.607077 4.786776 41 H 4.007831 3.822481 2.724037 3.860044 3.813591 42 H 5.519766 6.129056 5.434472 6.172759 6.058686 43 H 5.004198 5.073350 4.697584 5.095394 5.348916 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300488 1.091433 2.176446 2.731490 4.174655 46 H 6.063055 4.218964 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719590 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942050 3.762361 2.451475 2.423657 25 C 4.157665 3.762233 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750404 10.284731 6.757686 27 C 4.868813 7.231235 6.547114 10.517680 7.363233 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902632 9.541016 30 C 5.868765 8.213551 7.959216 12.722950 9.089299 31 C 4.527307 6.851786 6.606904 11.482582 7.761150 32 H 6.761398 7.935460 7.048814 8.888681 7.142663 33 H 5.722140 7.618962 7.213454 11.283096 8.076517 34 H 2.428648 4.176599 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489805 1.080600 2.214995 6.603726 2.939028 37 H 4.826114 2.738003 2.728279 4.581732 2.162463 38 H 6.863315 5.066776 4.646563 2.673443 3.406810 39 H 6.183018 5.881495 4.632037 2.674445 3.407197 40 H 3.778869 4.033089 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752877 6.897267 42 H 7.638074 10.050686 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661644 13.617500 9.866466 44 H 3.378939 5.135203 5.003142 9.874834 6.123338 45 H 2.552590 3.919498 3.531081 8.120771 4.475381 46 H 2.763942 4.792919 4.183515 8.565975 5.078983 47 H 2.689584 4.480670 4.392891 9.428883 5.578478 48 H 3.434301 5.703892 5.399618 10.234314 6.521816 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031561 9.072273 9.025008 7.915829 6.705350 27 C 8.696280 9.603535 9.356624 8.133941 7.049404 28 C 10.079064 10.986587 10.715477 9.471071 8.410979 29 C 10.840782 11.847954 11.703190 10.513520 9.372104 30 C 10.323623 11.430710 11.448780 10.353765 9.123391 31 C 8.969955 10.100841 10.180200 9.137465 7.875338 32 H 7.923969 8.372036 8.095457 7.325209 6.817625 33 H 9.097283 10.060761 10.115140 9.208459 8.151341 34 H 5.105027 5.998749 5.843245 4.725094 3.531856 35 H 6.800759 8.070040 8.397786 7.540983 6.166329 36 H 2.928443 4.248959 5.272059 5.286503 4.290290 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247975 9.040582 8.662395 7.387660 6.404435 42 H 11.918159 12.914323 12.740724 11.530518 10.411038 43 H 11.054331 12.213623 12.314744 11.265666 10.002671 44 H 7.090148 8.247352 8.556991 7.778483 6.542483 45 H 5.418996 6.518329 6.813461 6.092250 4.902031 46 H 6.434170 7.420878 7.299979 6.144554 4.914876 47 H 6.773749 7.929633 8.085252 7.122466 5.811291 48 H 7.826410 8.928563 8.928064 7.816290 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429636 7.194209 7.206750 33 H 3.141588 3.656984 4.065568 4.061790 3.593019 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039081 4.996172 5.052507 4.099468 36 H 7.294930 8.307421 9.594867 10.024136 9.209195 37 H 8.336216 9.142081 10.511766 11.159766 10.518177 38 H 10.051636 10.628416 12.013633 12.845579 12.382234 39 H 8.137888 8.171035 9.453979 10.588989 10.571214 40 H 5.884061 6.111596 7.450807 8.461089 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988165 4.926235 4.982235 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651796 4.733612 5.439411 5.222376 47 H 4.004458 4.723485 5.636185 5.957632 5.403755 48 H 2.662977 3.187350 3.924475 4.233582 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431599 5.012211 4.960219 0.000000 35 H 2.828394 7.117701 4.771790 3.478054 0.000000 36 H 7.849495 8.739711 8.543088 5.218982 5.204583 37 H 9.141243 8.386691 9.278477 5.635009 6.814613 38 H 11.036380 9.131561 10.904464 7.023345 8.939193 39 H 9.432228 7.372409 9.479922 5.012381 8.078924 40 H 7.115637 6.447210 7.558646 2.743514 5.623994 41 H 3.368800 5.267286 4.217325 3.169806 4.519807 42 H 3.389592 7.975398 4.828798 6.929638 6.059532 43 H 2.135646 7.996783 4.100762 6.553034 4.571491 44 H 2.804012 5.153284 2.682091 3.640362 2.560000 45 H 4.103360 4.595574 3.788897 2.553409 3.023852 46 H 4.246712 7.401174 6.238238 2.643509 3.062083 47 H 4.425518 8.584371 6.822374 3.876359 2.513193 48 H 3.063952 7.871551 5.722857 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305986 0.000000 38 H 4.708447 2.457145 0.000000 39 H 6.301097 4.958710 4.304702 0.000000 40 H 4.762725 4.299514 4.957834 2.473056 0.000000 41 H 8.204917 8.804673 10.087218 7.322783 5.421501 42 H 11.087157 12.242931 13.917228 11.564551 9.479899 43 H 9.721113 11.165604 13.133870 11.535415 9.225507 44 H 6.026066 7.104816 9.056867 8.291848 6.097292 45 H 4.824836 5.524784 7.339121 6.661938 4.586975 46 H 5.804352 6.869486 8.445817 6.372193 4.036755 47 H 5.371360 6.958476 8.858189 7.542259 5.155854 48 H 6.700583 8.106201 9.917879 8.081852 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474212 5.982105 4.526421 0.000000 45 H 4.562783 7.193511 6.081253 1.772697 0.000000 46 H 3.490728 6.394839 6.057781 4.762344 4.402297 47 H 4.891826 6.871886 5.983860 4.906838 4.821751 48 H 3.550194 5.130729 4.544281 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304978 0.0724302 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831839483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2663 128. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000026 0.000000216 0.000000033 2 9 0.000000223 0.000000809 0.000000485 3 9 -0.000000014 0.000000767 0.000000115 4 8 -0.000000030 0.000000035 -0.000000060 5 7 0.000000212 -0.000000072 0.000000457 6 7 0.000000430 -0.000000377 0.000000495 7 7 0.000000510 -0.000000209 0.000000762 8 7 -0.000000187 -0.000000019 -0.000000304 9 7 -0.000000450 -0.000001676 -0.000000906 10 6 0.000000420 -0.000000317 0.000000404 11 6 0.000000631 0.000000152 0.000000693 12 6 0.000000316 0.000000010 0.000000388 13 6 0.000000066 0.000000328 0.000000164 14 6 -0.000000037 0.000000418 0.000000024 15 6 -0.000000267 0.000000600 -0.000000229 16 6 0.000000022 0.000000135 -0.000000127 17 6 -0.000000152 -0.000000060 -0.000000166 18 6 -0.000000239 -0.000000338 -0.000000151 19 6 -0.000000433 -0.000001425 -0.000000815 20 6 -0.000000214 -0.000000562 -0.000000357 21 6 -0.000000174 -0.000000789 -0.000000375 22 6 -0.000000154 -0.000001114 -0.000000566 23 6 -0.000000336 -0.000001155 -0.000000609 24 6 -0.000000372 -0.000000930 -0.000000571 25 6 -0.000000220 -0.000000675 -0.000000505 26 6 0.000000110 0.000000543 0.000000209 27 6 0.000000061 0.000000531 0.000000093 28 6 0.000000016 0.000000757 0.000000211 29 6 0.000000141 0.000001009 0.000000366 30 6 0.000000229 0.000001003 0.000000447 31 6 0.000000170 0.000000826 0.000000361 32 1 0.000000428 -0.000000616 0.000000532 33 1 0.000000489 0.000000310 0.000000731 34 1 -0.000000106 -0.000000016 -0.000000103 35 1 0.000000036 0.000000611 0.000000139 36 1 -0.000000084 -0.000000231 -0.000000187 37 1 -0.000000126 -0.000000729 -0.000000295 38 1 -0.000000223 -0.000001247 -0.000000539 39 1 -0.000000429 -0.000000993 -0.000000728 40 1 -0.000000320 -0.000000475 -0.000000523 41 1 -0.000000045 0.000000369 0.000000001 42 1 0.000000163 0.000001182 0.000000436 43 1 0.000000274 0.000001204 0.000000601 44 1 0.000000349 0.000000315 0.000000454 45 1 0.000000191 -0.000000044 0.000000354 46 1 -0.000000315 0.000000454 -0.000000358 47 1 -0.000000317 0.000000693 -0.000000316 48 1 -0.000000220 0.000000791 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001676 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000040 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= -4.00D-11 DEPred=-4.02D-12 R= 9.95D+00 Trust test= 9.95D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00197 0.00296 0.00326 0.00407 0.00766 Eigenvalues --- 0.00947 0.00971 0.01080 0.01413 0.01650 Eigenvalues --- 0.01806 0.01921 0.02053 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02186 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02267 0.02279 0.02295 0.02408 Eigenvalues --- 0.02458 0.02501 0.03184 0.04572 0.04753 Eigenvalues --- 0.04897 0.05048 0.05485 0.05541 0.05597 Eigenvalues --- 0.05737 0.05971 0.06659 0.06716 0.07298 Eigenvalues --- 0.07418 0.08514 0.08615 0.09817 0.12747 Eigenvalues --- 0.14997 0.15479 0.15777 0.15909 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16025 0.16052 0.16157 0.16940 0.18393 Eigenvalues --- 0.19012 0.19410 0.20750 0.21937 0.22195 Eigenvalues --- 0.22287 0.22934 0.23115 0.23510 0.23878 Eigenvalues --- 0.24356 0.24588 0.24843 0.24923 0.25040 Eigenvalues --- 0.25169 0.25352 0.25755 0.26355 0.26830 Eigenvalues --- 0.27545 0.28891 0.29561 0.29953 0.30748 Eigenvalues --- 0.32553 0.33373 0.34457 0.34506 0.34541 Eigenvalues --- 0.34682 0.34713 0.34800 0.35278 0.35361 Eigenvalues --- 0.35419 0.35443 0.35487 0.35497 0.35551 Eigenvalues --- 0.35670 0.35971 0.36015 0.36466 0.36928 Eigenvalues --- 0.39916 0.40851 0.41117 0.42034 0.42452 Eigenvalues --- 0.42969 0.44399 0.45497 0.45871 0.46746 Eigenvalues --- 0.46815 0.46981 0.47478 0.47715 0.48000 Eigenvalues --- 0.48090 0.48559 0.49113 0.51144 0.51679 Eigenvalues --- 0.52555 0.53973 0.54358 0.56640 0.59603 Eigenvalues --- 0.62827 0.68085 1.26523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.16324542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97231749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.982817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964141 7.975551 6.693358 2 9 0 -1.999299 10.813141 2.800562 3 9 0 2.382607 9.366917 -0.039964 4 8 0 1.081475 8.427451 4.474816 5 7 0 1.112723 11.201116 5.092205 6 7 0 2.117572 10.929030 5.949303 7 7 0 2.699214 12.613289 4.557540 8 7 0 -0.488848 7.381085 6.490150 9 7 0 3.764173 4.213609 11.972952 10 6 0 3.042212 11.800609 5.588984 11 6 0 1.476773 12.202178 4.271318 12 6 0 -0.110679 10.433586 5.114461 13 6 0 -0.055618 9.193678 4.182002 14 6 0 -1.352207 8.341259 4.377540 15 6 0 -1.363531 7.116939 3.455196 16 6 0 -1.474790 7.893215 5.807160 17 6 0 -2.183714 7.277538 8.049451 18 6 0 -0.864187 7.032605 7.768894 19 6 0 2.979989 4.694058 11.262080 20 6 0 0.123380 6.438856 8.679764 21 6 0 -0.114978 6.362637 10.059544 22 6 0 0.815620 5.789147 10.909370 23 6 0 2.015259 5.284070 10.388633 24 6 0 2.268875 5.361881 9.013068 25 6 0 1.328587 5.934719 8.171804 26 6 0 0.066467 9.647613 2.732748 27 6 0 1.182928 9.292710 1.975280 28 6 0 1.296072 9.724353 0.662988 29 6 0 0.330579 10.509351 0.053109 30 6 0 -0.787958 10.870523 0.796542 31 6 0 -0.899100 10.438696 2.107755 32 1 0 3.996880 11.854847 6.094989 33 1 0 0.828052 12.596907 3.501717 34 1 0 0.904313 7.985732 5.327962 35 1 0 -2.211717 8.974565 4.140773 36 1 0 -2.733745 7.069991 8.956141 37 1 0 -1.028766 6.770050 10.479518 38 1 0 0.624100 5.737055 11.975687 39 1 0 3.197495 4.971180 8.610939 40 1 0 1.519666 5.988931 7.105919 41 1 0 1.957310 8.680209 2.419943 42 1 0 0.453414 10.828078 -0.975818 43 1 0 -1.575999 11.482657 0.371974 44 1 0 -0.940593 11.085159 4.835913 45 1 0 -0.253855 10.109016 6.146634 46 1 0 -0.481157 6.499088 3.637258 47 1 0 -2.256668 6.513191 3.635048 48 1 0 -1.363545 7.424945 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912911 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636071 4.240968 4.791533 0.000000 5 N 5.439558 3.884177 5.596075 2.841719 0.000000 6 N 5.924564 5.184267 6.195302 3.083100 1.348469 7 N 7.625217 5.329496 5.637040 4.488337 2.190217 8 N 2.553774 5.260563 7.404808 2.760863 4.371718 9 N 9.343262 12.684800 13.144408 9.009738 10.158746 10 C 7.206038 5.845273 6.167901 4.057593 2.080651 11 C 6.591842 4.021892 5.238931 3.800821 1.344810 12 C 4.083761 3.010826 5.824290 2.419702 1.444407 13 C 4.031160 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002630 5.874960 2.437150 3.842579 15 C 3.712797 3.807185 5.595721 2.955523 5.048974 16 C 1.735020 4.223826 7.158224 2.931730 4.260117 17 C 1.713265 6.331298 9.521315 4.976120 5.916610 18 C 2.540814 6.345491 8.773195 4.072118 5.333791 19 C 8.183771 11.568655 12.244537 7.975559 9.159468 20 C 3.979953 7.629230 9.471605 4.749110 6.043881 21 C 4.695789 8.720692 10.828837 6.073232 7.042201 22 C 6.069738 9.945705 11.625137 6.959512 7.950917 23 C 6.759701 10.211078 11.205366 6.762103 7.992382 24 C 6.292597 9.302084 9.900033 5.603871 7.127869 25 C 4.977782 7.982735 8.962371 4.465703 6.104545 26 C 5.259925 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647008 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672516 29 C 7.833788 3.615124 2.350454 4.944658 5.146142 30 C 6.920193 2.342378 3.607361 4.795110 4.708992 31 C 5.599932 1.353007 4.065834 3.683851 3.679084 32 H 7.991420 6.920445 6.814201 4.782426 3.122707 33 H 6.776742 3.415750 5.039145 4.288999 2.135163 34 H 4.102359 4.776290 5.736520 0.976913 3.230745 35 H 2.842510 2.285092 6.224172 3.355001 4.112743 36 H 2.448123 7.241666 10.601077 6.039940 6.840433 37 H 4.419720 8.732404 11.359608 6.576971 7.296812 38 H 6.766782 10.808874 12.674546 7.981885 8.802104 39 H 7.118225 9.741439 9.737796 5.790584 7.452507 40 H 4.921524 7.361536 7.951045 3.614014 5.602457 41 H 6.555860 4.510989 2.589129 2.247994 3.769520 42 H 8.867517 4.503007 2.594725 5.988897 6.115125 43 H 7.361157 2.554501 4.507395 5.764526 5.439584 44 H 4.149038 2.310304 6.145746 3.358953 2.072496 45 H 3.492310 3.839083 6.765770 2.721350 2.042557 46 H 4.205342 4.649287 5.472436 2.619523 5.173625 47 H 3.462987 4.387730 6.570566 3.938628 5.954221 48 H 4.608694 3.469746 4.877636 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435521 6.424537 0.000000 9 N 9.170197 11.255093 7.627726 0.000000 10 C 1.320773 1.357193 5.728235 9.941773 0.000000 11 C 2.201628 1.321097 5.659489 11.329811 2.085210 12 C 2.430540 3.599550 3.369465 10.037006 3.469098 13 C 3.295079 4.407251 2.966602 10.004539 4.286284 14 C 4.605037 5.890387 2.475973 10.045154 5.722379 15 C 5.733296 6.923216 3.169509 10.357357 6.774983 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020388 8.031605 2.305366 7.756216 7.336373 18 C 5.232965 7.358985 1.377499 6.858758 6.538029 19 C 8.236761 10.379977 6.482613 1.162374 9.093457 20 C 5.620843 7.858198 2.461103 5.390008 6.842580 21 C 6.536841 8.789902 3.730628 4.829831 7.715264 22 C 7.260560 9.511182 4.874978 3.508204 8.330780 23 C 7.182179 9.390788 5.085882 2.591265 8.158220 24 C 6.356311 8.521728 4.248215 3.509325 7.333459 25 C 5.523147 7.716530 2.867578 4.831462 6.634466 26 C 4.024337 4.365370 4.423075 11.339436 4.652799 27 C 4.398177 4.471402 5.180077 11.507109 4.775495 28 C 5.483725 5.047999 6.529370 12.820886 5.623636 29 C 6.175320 5.506985 7.203680 13.910737 6.298112 30 C 5.915782 5.416891 6.684520 13.782182 6.205060 31 C 4.908995 4.866022 5.359354 12.562641 5.432100 32 H 2.100039 2.150098 6.347633 9.643294 1.081838 33 H 3.230380 2.148552 6.153840 12.274458 3.145358 34 H 3.243619 5.022898 1.912374 8.158652 4.380871 35 H 5.082662 6.126276 3.320697 10.941709 6.139024 36 H 6.889741 8.921485 3.349247 7.712523 8.190127 37 H 6.907923 9.116529 4.071847 5.633649 8.111517 38 H 8.093476 10.325580 5.833746 3.490123 9.132575 39 H 6.614114 8.664881 4.888201 3.492588 7.469767 40 H 5.108799 7.194977 2.520197 5.646024 6.196357 41 H 4.187990 4.537495 4.923210 10.699311 4.577852 42 H 7.122985 6.232868 8.277094 14.912511 7.123505 43 H 6.712344 6.088903 7.445594 14.694869 6.974680 44 H 3.258279 3.957381 4.081757 10.967696 4.116032 45 H 2.516948 4.185358 2.759498 9.211208 3.746534 46 H 5.632346 6.953066 2.986130 9.629643 6.658039 47 H 6.632449 7.913466 3.468434 10.538465 7.736458 48 H 6.078359 6.931869 4.176261 11.318938 6.977373 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205938 4.782497 4.812229 3.912268 4.669654 18 C 6.666155 4.379551 4.264952 3.667700 4.343322 19 C 10.368331 8.960337 8.921267 8.914421 9.256563 20 C 7.381189 5.359481 5.277400 4.930074 5.474195 21 C 8.374812 6.405192 6.524095 6.142544 6.763525 22 C 9.253531 7.483970 7.589952 7.340133 7.878860 23 C 9.250500 7.671638 7.622063 7.537870 7.927684 24 C 8.360699 6.825218 6.589775 6.593713 6.867644 25 C 7.383550 5.626601 5.334356 5.232068 5.558015 26 C 3.298782 2.514297 1.523581 2.534667 2.995186 27 C 3.717948 3.581826 2.532475 3.619810 3.661774 28 C 4.380903 4.722031 3.806855 4.766994 4.654946 29 C 4.687506 5.081115 4.350621 5.121825 5.094376 30 C 4.356189 4.392499 3.848308 4.420305 4.635636 31 C 3.665467 3.108363 2.562037 3.123535 3.614604 32 H 3.130073 4.455722 5.211916 6.626286 7.625633 33 H 1.081173 2.856942 3.581288 4.861187 5.902140 34 H 4.384362 2.658530 1.921933 2.474184 3.066785 35 H 4.903008 2.737001 2.167597 1.093569 2.154115 36 H 8.124985 5.740449 5.871526 4.948571 5.669223 37 H 8.621340 6.561114 6.817602 6.309315 7.040845 38 H 10.093670 8.347078 8.552881 8.271608 8.857399 39 H 8.607005 7.280608 6.930203 7.069575 7.210334 40 H 6.829440 5.136038 4.615324 4.607077 4.786753 41 H 4.007838 3.822478 2.724038 3.860049 3.813600 42 H 5.519769 6.129056 5.434472 6.172761 6.058690 43 H 5.004199 5.073351 4.697584 5.095392 5.348915 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719590 3.026084 2.501449 3.716056 1.402290 22 C 5.975419 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942048 3.762361 2.451474 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240825 5.750404 10.284738 6.757689 27 C 4.868815 7.231235 6.547116 10.517685 7.363235 28 C 6.123174 8.523829 7.899755 11.852435 8.742906 29 C 6.573631 8.983750 8.546845 12.902637 9.541018 30 C 5.868764 8.213548 7.959216 12.722957 9.089301 31 C 4.527305 6.851781 6.606903 11.482590 7.761153 32 H 6.761401 7.935453 7.048826 8.888745 7.142690 33 H 5.722138 7.618944 7.213455 11.283133 8.076529 34 H 2.428646 4.176596 3.161359 7.096288 3.773229 35 H 2.118779 4.261273 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826113 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881493 4.632037 2.674445 3.407197 40 H 3.778868 4.033086 2.685432 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752880 6.897269 42 H 7.638074 10.050685 9.623496 13.920343 10.611525 43 H 6.514260 8.774736 8.661643 13.617508 9.866468 44 H 3.378934 5.135188 5.003140 9.874855 6.123346 45 H 2.552587 3.919482 3.531082 8.120795 4.475391 46 H 2.763941 4.792925 4.183511 8.565954 5.078972 47 H 2.689585 4.480681 4.392889 9.428862 5.578468 48 H 3.434301 5.703898 5.399616 10.234299 6.521809 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031558 9.072273 9.025014 7.915840 6.705361 27 C 8.696276 9.603533 9.356628 8.133951 7.049414 28 C 10.079061 10.986584 10.715481 9.471080 8.410988 29 C 10.840779 11.847953 11.703195 10.513529 9.372112 30 C 10.323621 11.430710 11.448786 10.353775 9.123399 31 C 8.969953 10.100842 10.180207 9.137476 7.875347 32 H 7.923979 8.372060 8.095512 7.325284 6.817688 33 H 9.097281 10.060769 10.115170 9.208505 8.151380 34 H 5.105023 5.998747 5.843250 4.725106 3.531870 35 H 6.800760 8.070041 8.397788 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247971 9.040579 8.662399 7.387671 6.404445 42 H 11.918156 12.914322 12.740728 11.530527 10.411046 43 H 11.054329 12.213624 12.314750 11.265676 10.002679 44 H 7.090146 8.247358 8.557009 7.778510 6.542506 45 H 5.418995 6.518335 6.813482 6.092282 4.902060 46 H 6.434163 7.420866 7.299960 6.144530 4.914854 47 H 6.773747 7.929625 8.085234 7.122440 5.811268 48 H 7.826406 8.928556 8.928051 7.816273 6.534843 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608465 6.429620 7.194195 7.206741 33 H 3.141601 3.657002 4.065586 4.061806 3.593030 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209190 37 H 8.336207 9.142072 10.511758 11.159758 10.518170 38 H 10.051633 10.628411 12.013628 12.845576 12.382232 39 H 8.137904 8.171051 9.453994 10.589003 10.571229 40 H 5.884078 6.111613 7.450822 8.461102 8.304415 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988162 4.926233 4.982233 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651805 4.733621 5.439416 5.222379 47 H 4.004460 4.723492 5.636192 5.957636 5.403755 48 H 2.662980 3.187357 3.924482 4.233586 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431598 5.012220 4.960234 0.000000 35 H 2.828393 7.117701 4.771787 3.478053 0.000000 36 H 7.849490 8.739700 8.543064 5.218978 5.204583 37 H 9.141236 8.386678 9.278456 5.634999 6.814613 38 H 11.036378 9.131573 10.904463 7.023340 8.939195 39 H 9.432244 7.372509 9.479985 5.012399 8.078926 40 H 7.115651 6.447289 7.558700 2.743539 5.623995 41 H 3.368800 5.267270 4.217343 3.169807 4.519810 42 H 3.389592 7.975382 4.828813 6.929638 6.059532 43 H 2.135645 7.996775 4.100769 6.553033 4.571489 44 H 2.804012 5.153283 2.682082 3.640363 2.559997 45 H 4.103362 4.595578 3.788893 2.553412 3.023852 46 H 4.246713 7.401176 6.238253 2.643504 3.062083 47 H 4.425517 8.584373 6.822380 3.876355 2.513193 48 H 3.063952 7.871549 5.722870 3.740471 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305992 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804664 10.087212 7.322799 5.421521 42 H 11.087155 12.242924 13.917224 11.564564 9.479911 43 H 9.721107 11.165598 13.133869 11.535429 9.225518 44 H 6.026048 7.104803 9.056867 8.291884 6.097323 45 H 4.824817 5.524768 7.339121 6.661980 4.587015 46 H 5.804360 6.869485 8.445808 6.372164 4.036726 47 H 5.371374 6.958483 8.858186 7.542226 5.155821 48 H 6.700592 8.106202 9.917873 8.081830 5.697123 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474208 5.982103 4.526422 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490740 6.394846 6.057782 4.762343 4.402296 47 H 4.891836 6.871890 5.983858 4.906834 4.821751 48 H 3.550203 5.130734 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724299 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9826680795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2602 479. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000067 0.000000214 -0.000000047 2 9 0.000000295 0.000000816 0.000000475 3 9 -0.000000008 0.000000720 0.000000092 4 8 -0.000000002 0.000000144 -0.000000087 5 7 0.000000496 0.000000004 0.000000474 6 7 0.000000240 -0.000000234 0.000000404 7 7 0.000000570 -0.000000114 0.000000621 8 7 -0.000000084 -0.000000153 -0.000000084 9 7 -0.000000441 -0.000001676 -0.000000890 10 6 0.000000491 -0.000000519 0.000000664 11 6 0.000000303 -0.000000021 0.000000648 12 6 0.000000233 0.000000213 0.000000302 13 6 0.000000038 0.000000290 0.000000081 14 6 -0.000000047 0.000000408 -0.000000035 15 6 -0.000000215 0.000000629 -0.000000188 16 6 -0.000000199 0.000000222 0.000000001 17 6 -0.000000054 -0.000000205 -0.000000222 18 6 -0.000000034 -0.000000201 -0.000000308 19 6 -0.000000229 -0.000001529 -0.000000633 20 6 -0.000000203 -0.000000574 -0.000000438 21 6 -0.000000204 -0.000000802 -0.000000465 22 6 -0.000000387 -0.000001032 -0.000000465 23 6 -0.000000356 -0.000001118 -0.000000706 24 6 -0.000000323 -0.000000909 -0.000000765 25 6 -0.000000410 -0.000000576 -0.000000498 26 6 0.000000067 0.000000541 0.000000229 27 6 0.000000002 0.000000525 0.000000149 28 6 0.000000047 0.000000780 0.000000198 29 6 0.000000174 0.000001003 0.000000368 30 6 0.000000191 0.000001041 0.000000495 31 6 0.000000147 0.000000783 0.000000400 32 1 0.000000520 -0.000000621 0.000000537 33 1 0.000000536 0.000000290 0.000000770 34 1 -0.000000062 -0.000000142 -0.000000024 35 1 0.000000022 0.000000594 0.000000153 36 1 -0.000000152 -0.000000228 -0.000000211 37 1 -0.000000115 -0.000000785 -0.000000287 38 1 -0.000000226 -0.000001274 -0.000000503 39 1 -0.000000378 -0.000000962 -0.000000725 40 1 -0.000000284 -0.000000461 -0.000000473 41 1 -0.000000065 0.000000318 -0.000000019 42 1 0.000000158 0.000001184 0.000000422 43 1 0.000000294 0.000001216 0.000000591 44 1 0.000000312 0.000000280 0.000000564 45 1 0.000000282 -0.000000051 0.000000272 46 1 -0.000000325 0.000000456 -0.000000358 47 1 -0.000000324 0.000000693 -0.000000313 48 1 -0.000000226 0.000000821 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001676 RMS 0.000000510 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 0.000000054 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= 1.50D-11 DEPred=-8.98D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00195 0.00311 0.00326 0.00409 0.00751 Eigenvalues --- 0.00949 0.00951 0.01108 0.01420 0.01650 Eigenvalues --- 0.01807 0.01923 0.02056 0.02069 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02267 0.02281 0.02296 0.02405 Eigenvalues --- 0.02457 0.02500 0.03175 0.04568 0.04745 Eigenvalues --- 0.04845 0.05060 0.05485 0.05545 0.05594 Eigenvalues --- 0.05780 0.05948 0.06605 0.06713 0.07307 Eigenvalues --- 0.07420 0.08512 0.08622 0.09813 0.12760 Eigenvalues --- 0.15062 0.15485 0.15743 0.15913 0.15954 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16025 0.16053 0.16161 0.16967 0.18330 Eigenvalues --- 0.18969 0.19431 0.20810 0.21902 0.22103 Eigenvalues --- 0.22225 0.22933 0.23120 0.23512 0.23879 Eigenvalues --- 0.24332 0.24583 0.24851 0.24921 0.25040 Eigenvalues --- 0.25172 0.25351 0.25756 0.26334 0.26859 Eigenvalues --- 0.27573 0.28887 0.29562 0.29976 0.30751 Eigenvalues --- 0.32572 0.33379 0.34457 0.34506 0.34534 Eigenvalues --- 0.34656 0.34702 0.34798 0.35280 0.35361 Eigenvalues --- 0.35419 0.35444 0.35488 0.35496 0.35553 Eigenvalues --- 0.35672 0.35971 0.36012 0.36445 0.36924 Eigenvalues --- 0.39884 0.40855 0.41155 0.42086 0.42447 Eigenvalues --- 0.42977 0.44389 0.45503 0.45813 0.46736 Eigenvalues --- 0.46811 0.46984 0.47473 0.47711 0.48007 Eigenvalues --- 0.48090 0.48574 0.49108 0.51106 0.51676 Eigenvalues --- 0.52529 0.53973 0.54357 0.56663 0.59634 Eigenvalues --- 0.62807 0.67954 1.26510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.98233261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94514666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 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2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01459 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.909774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964154 7.975523 6.693348 2 9 0 -1.999293 10.813162 2.800574 3 9 0 2.382584 9.366897 -0.039977 4 8 0 1.081468 8.427445 4.474811 5 7 0 1.112738 11.201101 5.092209 6 7 0 2.117574 10.929013 5.949322 7 7 0 2.699253 12.613246 4.557542 8 7 0 -0.488851 7.381092 6.490150 9 7 0 3.764191 4.213661 11.972963 10 6 0 3.042229 11.800576 5.589002 11 6 0 1.476810 12.202147 4.271312 12 6 0 -0.110673 10.433585 5.114463 13 6 0 -0.055622 9.193678 4.182001 14 6 0 -1.352215 8.341265 4.377540 15 6 0 -1.363549 7.116950 3.455191 16 6 0 -1.474797 7.893214 5.807158 17 6 0 -2.183725 7.277509 8.049440 18 6 0 -0.864192 7.032597 7.768889 19 6 0 2.980003 4.694099 11.262087 20 6 0 0.123378 6.438858 8.679761 21 6 0 -0.114999 6.362603 10.059536 22 6 0 0.815604 5.789125 10.909366 23 6 0 2.015268 5.284097 10.388637 24 6 0 2.268902 5.361944 9.013078 25 6 0 1.328608 5.934768 8.171810 26 6 0 0.066461 9.647615 2.732748 27 6 0 1.182915 9.292701 1.975273 28 6 0 1.296056 9.724345 0.662981 29 6 0 0.330569 10.509354 0.053109 30 6 0 -0.787961 10.870537 0.796548 31 6 0 -0.899101 10.438708 2.107760 32 1 0 3.996893 11.854807 6.095016 33 1 0 0.828103 12.596874 3.501699 34 1 0 0.904307 7.985727 5.327957 35 1 0 -2.211722 8.974577 4.140779 36 1 0 -2.733760 7.069949 8.956125 37 1 0 -1.028807 6.769977 10.479505 38 1 0 0.624068 5.737005 11.975678 39 1 0 3.197541 4.971281 8.610954 40 1 0 1.519703 5.989008 7.105930 41 1 0 1.957291 8.680190 2.419931 42 1 0 0.453402 10.828082 -0.975818 43 1 0 -1.575997 11.482680 0.371985 44 1 0 -0.940581 11.085167 4.835919 45 1 0 -0.253849 10.109012 6.146635 46 1 0 -0.481177 6.499093 3.637246 47 1 0 -2.256688 6.513206 3.635044 48 1 0 -1.363567 7.424961 2.406749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912926 0.000000 3 F 8.709833 5.418602 0.000000 4 O 4.636076 4.240967 4.791532 0.000000 5 N 5.439582 3.884177 5.596083 2.841712 0.000000 6 N 5.924579 5.184268 6.195332 3.083106 1.348469 7 N 7.625243 5.329501 5.637042 4.488318 2.190217 8 N 2.553774 5.260562 7.404804 2.760860 4.371704 9 N 9.343263 12.684789 13.144406 9.009732 10.158705 10 C 7.206057 5.845278 6.167927 4.057588 2.080651 11 C 6.591872 4.021896 5.238920 3.800800 1.344810 12 C 4.083785 3.010822 5.824294 2.419701 1.444407 13 C 4.031169 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002633 5.874955 2.437150 3.842578 15 C 3.712782 3.807188 5.595710 2.955526 5.048973 16 C 1.735019 4.223830 7.158220 2.931730 4.260118 17 C 1.713265 6.331307 9.521312 4.976124 5.916626 18 C 2.540814 6.345493 8.773192 4.072118 5.333788 19 C 8.183772 11.568645 12.244534 7.975553 9.159430 20 C 3.979954 7.629228 9.471603 4.749108 6.043867 21 C 4.695787 8.720698 10.828845 6.073242 7.042212 22 C 6.069737 9.945707 11.625144 6.959520 7.950917 23 C 6.759702 10.211071 11.205363 6.762098 7.992349 24 C 6.292600 9.302068 9.900019 5.603853 7.127810 25 C 4.977784 7.982721 8.962356 4.465683 6.104491 26 C 5.259931 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655436 28 C 7.587694 4.076046 1.342557 4.032126 4.672524 29 C 7.833791 3.615124 2.350454 4.944658 5.146147 30 C 6.920200 2.342379 3.607361 4.795110 4.708995 31 C 5.599941 1.353007 4.065834 3.683851 3.679087 32 H 7.991434 6.920450 6.814237 4.782424 3.122707 33 H 6.776778 3.415754 5.039110 4.288971 2.135163 34 H 4.102364 4.776290 5.736519 0.976913 3.230735 35 H 2.842512 2.285097 6.224169 3.355001 4.112745 36 H 2.448122 7.241677 10.601075 6.039945 6.840454 37 H 4.419717 8.732421 11.359625 6.576992 7.296851 38 H 6.766780 10.808882 12.674559 7.981898 8.802118 39 H 7.118227 9.741416 9.737772 5.790554 7.452424 40 H 4.921528 7.361514 7.951018 3.613975 5.602375 41 H 6.555858 4.510988 2.589129 2.247994 3.769527 42 H 8.867519 4.503007 2.594726 5.988896 6.115131 43 H 7.361166 2.554502 4.507395 5.764526 5.439587 44 H 4.149069 2.310300 6.145749 3.358953 2.072498 45 H 3.492338 3.839079 6.765773 2.721348 2.042556 46 H 4.205327 4.649289 5.472421 2.619526 5.173622 47 H 3.462962 4.387735 6.570554 3.938630 5.954220 48 H 4.608680 3.469748 4.877625 3.355600 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435503 6.424517 0.000000 9 N 9.170144 11.255025 7.627727 0.000000 10 C 1.320773 1.357193 5.728214 9.941703 0.000000 11 C 2.201628 1.321097 5.659473 11.329759 2.085211 12 C 2.430539 3.599551 3.369458 10.036984 3.469098 13 C 3.295086 4.407245 2.966598 10.004530 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733300 6.923208 3.169518 10.357376 6.774982 16 C 4.705466 6.423623 1.304161 8.888377 5.976504 17 C 6.020394 8.031620 2.305366 7.756217 7.336381 18 C 5.232954 7.358977 1.377499 6.858758 6.538016 19 C 8.236712 10.379915 6.482613 1.162374 9.093393 20 C 5.620819 7.858174 2.461103 5.390009 6.842551 21 C 6.536845 8.789909 3.730631 4.829831 7.715266 22 C 7.260551 9.511173 4.874980 3.508204 8.330766 23 C 7.182135 9.390736 5.085883 2.591265 8.158165 24 C 6.356237 8.521642 4.248214 3.509325 7.333370 25 C 5.523079 7.716454 2.867576 4.831463 6.634387 26 C 4.024351 4.365369 4.423072 11.339428 4.652809 27 C 4.398201 4.471400 5.180073 11.507104 4.775513 28 C 5.483750 5.048001 6.529366 12.820882 5.623659 29 C 6.175340 5.506990 7.203677 13.910730 6.298132 30 C 5.915795 5.416897 6.684519 13.782174 6.205074 31 C 4.909005 4.866026 5.359352 12.562632 5.432110 32 H 2.100039 2.150099 6.347610 9.643211 1.081838 33 H 3.230380 2.148553 6.153827 12.274411 3.145358 34 H 3.243616 5.022878 1.912372 8.158647 4.380859 35 H 5.082662 6.126278 3.320696 10.941707 6.139025 36 H 6.889751 8.921507 3.349247 7.712526 8.190140 37 H 6.907956 9.116572 4.071851 5.633648 8.111553 38 H 8.093483 10.325590 5.833749 3.490123 9.132580 39 H 6.614014 8.664760 4.888198 3.492590 7.469644 40 H 5.108703 7.194870 2.520193 5.646024 6.196247 41 H 4.188018 4.537490 4.923205 10.699307 4.577871 42 H 7.123007 6.232875 8.277092 14.912505 7.123527 43 H 6.712355 6.088911 7.445593 14.694861 6.974693 44 H 3.258276 3.957388 4.081753 10.967674 4.116033 45 H 2.516939 4.185358 2.759488 9.211184 3.746529 46 H 5.632352 6.953053 2.986141 9.629668 6.658037 47 H 6.632451 7.913460 3.468444 10.538490 7.736456 48 H 6.078367 6.931863 4.176268 11.318957 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881575 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965493 2.519206 1.503191 2.479257 17 C 7.205958 4.782515 4.812235 3.912267 4.669646 18 C 6.666152 4.379554 4.264953 3.667700 4.343324 19 C 10.368284 8.960316 8.921259 8.914423 9.256581 20 C 7.381172 5.359476 5.277397 4.930075 5.474203 21 C 8.374824 6.405206 6.524104 6.142548 6.763527 22 C 9.253529 7.483976 7.589957 7.340136 7.878867 23 C 9.250461 7.671621 7.622056 7.537871 7.927700 24 C 8.360630 6.825182 6.589757 6.593713 6.867667 25 C 7.383488 5.626567 5.334338 5.232067 5.558036 26 C 3.298773 2.514298 1.523581 2.534666 2.995182 27 C 3.717936 3.581829 2.532475 3.619806 3.661765 28 C 4.380894 4.722033 3.806855 4.766990 4.654938 29 C 4.687500 5.081116 4.350621 5.121824 5.094370 30 C 4.356186 4.392498 3.848307 4.420306 4.635634 31 C 3.665465 3.108361 2.562037 3.123536 3.614603 32 H 3.130074 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581273 4.861181 5.902124 34 H 4.384342 2.658528 1.921932 2.474185 3.066790 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125012 5.740470 5.871533 4.948570 5.669212 37 H 8.621384 6.561149 6.817622 6.309320 7.040841 38 H 10.093685 8.347094 8.552892 8.271612 8.857402 39 H 8.606906 7.280556 6.930175 7.069573 7.210362 40 H 6.829348 5.135984 4.615292 4.607075 4.786783 41 H 4.007824 3.822482 2.724038 3.860043 3.813589 42 H 5.519764 6.129056 5.434472 6.172759 6.058684 43 H 5.004200 5.073350 4.697584 5.095394 5.348915 44 H 2.722169 1.091281 2.188262 2.812214 4.222802 45 H 3.300489 1.091433 2.176445 2.731489 4.174655 46 H 6.063050 4.218965 2.781842 2.168027 1.092461 47 H 6.834318 4.707806 3.511237 2.170524 1.092955 48 H 5.862239 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750404 10.284731 6.757687 27 C 4.868813 7.231235 6.547114 10.517680 7.363233 28 C 6.123171 8.523829 7.899753 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902631 9.541017 30 C 5.868766 8.213553 7.959217 12.722950 9.089300 31 C 4.527307 6.851788 6.606905 11.482582 7.761151 32 H 6.761396 7.935457 7.048809 8.888669 7.142656 33 H 5.722141 7.618969 7.213456 11.283092 8.076517 34 H 2.428647 4.176599 3.161360 7.096283 3.773228 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826116 2.738000 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673443 3.406810 39 H 6.183017 5.881497 4.632037 2.674446 3.407197 40 H 3.778867 4.033091 2.685433 4.591613 2.151519 41 H 4.885885 7.127896 6.267909 9.752876 6.897266 42 H 7.638074 10.050686 9.623495 13.920338 10.611523 43 H 6.514263 8.774743 8.661645 13.617500 9.866467 44 H 3.378943 5.135210 5.003146 9.874836 6.123342 45 H 2.552591 3.919502 3.531085 8.120773 4.475384 46 H 2.763941 4.792917 4.183515 8.565978 5.078983 47 H 2.689583 4.480666 4.392890 9.428885 5.578478 48 H 3.434300 5.703890 5.399618 10.234317 6.521817 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401930 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031567 9.072278 9.025009 7.915824 6.705345 27 C 8.696285 9.603539 9.356624 8.133936 7.049398 28 C 10.079069 10.986591 10.715477 9.471065 8.410973 29 C 10.840787 11.847959 11.703190 10.513515 9.372099 30 C 10.323628 11.430715 11.448780 10.353761 9.123386 31 C 8.969961 10.100846 10.180201 9.137460 7.875333 32 H 7.923976 8.372040 8.095447 7.325183 6.817601 33 H 9.097297 10.060771 10.115136 9.208442 8.151325 34 H 5.105033 5.998754 5.843246 4.725089 3.531850 35 H 6.800761 8.070041 8.397787 7.540981 6.166327 36 H 2.928440 4.248958 5.272061 5.286506 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247980 9.040586 8.662395 7.387654 6.404428 42 H 11.918164 12.914328 12.740723 11.530513 10.411033 43 H 11.054337 12.213628 12.314745 11.265662 10.002667 44 H 7.090161 8.247363 8.556993 7.778478 6.542477 45 H 5.419009 6.518340 6.813464 6.092243 4.902022 46 H 6.434169 7.420877 7.299981 6.144559 4.914881 47 H 6.773744 7.929629 8.085254 7.122472 5.811298 48 H 7.826410 8.928563 8.928066 7.816294 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429290 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623598 5.608489 6.429650 7.194221 7.206759 33 H 3.141578 3.656970 4.065553 4.061779 3.593013 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039081 4.996173 5.052508 4.099468 36 H 7.294931 8.307421 9.594866 10.024136 9.209196 37 H 8.336226 9.142090 10.511776 11.159775 10.518187 38 H 10.051644 10.628423 12.013640 12.845587 12.382242 39 H 8.137879 8.171025 9.453969 10.588980 10.571205 40 H 5.884050 6.111583 7.450795 8.461079 8.304393 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739347 3.988166 4.926235 4.982234 4.047947 45 H 3.459785 4.486749 5.711448 6.134564 5.430343 46 H 3.321327 3.651794 4.733610 5.439409 5.222375 47 H 4.004457 4.723484 5.636184 5.957631 5.403754 48 H 2.662976 3.187348 3.924473 4.233580 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095800 4.161393 0.000000 34 H 4.431598 5.012210 4.960211 0.000000 35 H 2.828395 7.117701 4.771791 3.478053 0.000000 36 H 7.849497 8.739708 8.543097 5.218982 5.204583 37 H 9.141254 8.386710 9.278503 5.635018 6.814617 38 H 11.036388 9.131573 10.904483 7.023352 8.939196 39 H 9.432219 7.372370 9.479894 5.012372 8.078921 40 H 7.115627 6.447171 7.558616 2.743499 5.623991 41 H 3.368800 5.267297 4.217309 3.169806 4.519807 42 H 3.389592 7.975412 4.828787 6.929638 6.059532 43 H 2.135646 7.996791 4.100760 6.553034 4.571492 44 H 2.804011 5.153283 2.682097 3.640363 2.560002 45 H 4.103359 4.595571 3.788900 2.553409 3.023850 46 H 4.246711 7.401176 6.238230 2.643511 3.062083 47 H 4.425518 8.584372 6.822370 3.876360 2.513193 48 H 3.063951 7.871556 5.722850 3.740477 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305978 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804682 10.087225 7.322772 5.421488 42 H 11.087157 12.242941 13.917235 11.564541 9.479888 43 H 9.721114 11.165615 13.133878 11.535406 9.225498 44 H 6.026073 7.104838 9.056883 8.291836 6.097277 45 H 4.824841 5.524806 7.339137 6.661925 4.586957 46 H 5.804349 6.869482 8.445815 6.372201 4.036765 47 H 5.371355 6.958468 8.858183 7.542269 5.155866 48 H 6.700581 8.106199 9.917878 8.081857 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474212 5.982104 4.526420 0.000000 45 H 4.562784 7.193511 6.081252 1.772697 0.000000 46 H 3.490726 6.394837 6.057780 4.762346 4.402297 47 H 4.891824 6.871884 5.983859 4.906839 4.821750 48 H 3.550193 5.130728 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304978 0.0724302 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9832029307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000004 -0.000012 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2873 1485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000075 0.000000172 0.000000068 2 9 0.000000217 0.000000805 0.000000468 3 9 -0.000000007 0.000000768 0.000000094 4 8 -0.000000022 0.000000027 -0.000000223 5 7 0.000000110 -0.000000011 0.000000361 6 7 0.000000532 -0.000000364 0.000000634 7 7 0.000000412 -0.000000181 0.000000685 8 7 -0.000000282 0.000000071 -0.000000397 9 7 -0.000000500 -0.000001635 -0.000000958 10 6 0.000000391 -0.000000439 0.000000375 11 6 0.000000663 0.000000171 0.000000786 12 6 0.000000382 -0.000000097 0.000000335 13 6 0.000000140 0.000000493 0.000000194 14 6 -0.000000036 0.000000313 0.000000030 15 6 -0.000000260 0.000000586 -0.000000218 16 6 0.000000133 0.000000162 -0.000000132 17 6 -0.000000145 0.000000023 -0.000000228 18 6 -0.000000269 -0.000000450 0.000000009 19 6 -0.000000335 -0.000001510 -0.000000723 20 6 -0.000000209 -0.000000549 -0.000000345 21 6 -0.000000176 -0.000000783 -0.000000457 22 6 -0.000000082 -0.000001126 -0.000000598 23 6 -0.000000435 -0.000001097 -0.000000581 24 6 -0.000000428 -0.000000900 -0.000000628 25 6 -0.000000195 -0.000000694 -0.000000477 26 6 0.000000157 0.000000511 0.000000199 27 6 0.000000069 0.000000520 0.000000093 28 6 -0.000000043 0.000000764 0.000000251 29 6 0.000000177 0.000001009 0.000000341 30 6 0.000000239 0.000001000 0.000000446 31 6 0.000000134 0.000000854 0.000000349 32 1 0.000000433 -0.000000607 0.000000530 33 1 0.000000499 0.000000319 0.000000756 34 1 -0.000000143 -0.000000050 0.000000034 35 1 0.000000041 0.000000626 0.000000142 36 1 -0.000000058 -0.000000264 -0.000000169 37 1 -0.000000132 -0.000000718 -0.000000292 38 1 -0.000000211 -0.000001250 -0.000000538 39 1 -0.000000420 -0.000001003 -0.000000709 40 1 -0.000000331 -0.000000486 -0.000000529 41 1 -0.000000058 0.000000381 0.000000005 42 1 0.000000166 0.000001179 0.000000444 43 1 0.000000262 0.000001212 0.000000603 44 1 0.000000379 0.000000307 0.000000436 45 1 0.000000182 0.000000001 0.000000390 46 1 -0.000000321 0.000000472 -0.000000366 47 1 -0.000000328 0.000000679 -0.000000325 48 1 -0.000000216 0.000000792 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000513 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 0.000000055 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= 9.09D-12 DEPred=-1.91D-11 R=-4.76D-01 Trust test=-4.76D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00205 0.00296 0.00326 0.00408 0.00765 Eigenvalues --- 0.00947 0.00967 0.01097 0.01416 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02186 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02267 0.02280 0.02295 0.02407 Eigenvalues --- 0.02460 0.02501 0.03182 0.04569 0.04753 Eigenvalues --- 0.04889 0.05054 0.05485 0.05541 0.05597 Eigenvalues --- 0.05733 0.05963 0.06658 0.06719 0.07316 Eigenvalues --- 0.07425 0.08514 0.08625 0.09821 0.12747 Eigenvalues --- 0.14984 0.15482 0.15789 0.15909 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16025 0.16053 0.16161 0.16946 0.18376 Eigenvalues --- 0.19022 0.19417 0.20754 0.21933 0.22195 Eigenvalues --- 0.22262 0.22934 0.23113 0.23510 0.23875 Eigenvalues --- 0.24351 0.24584 0.24844 0.24923 0.25041 Eigenvalues --- 0.25166 0.25358 0.25757 0.26350 0.26825 Eigenvalues --- 0.27551 0.28887 0.29561 0.29952 0.30745 Eigenvalues --- 0.32564 0.33375 0.34457 0.34507 0.34538 Eigenvalues --- 0.34668 0.34699 0.34798 0.35276 0.35361 Eigenvalues --- 0.35419 0.35442 0.35487 0.35496 0.35552 Eigenvalues --- 0.35671 0.35970 0.36010 0.36447 0.36930 Eigenvalues --- 0.39887 0.40857 0.41176 0.42072 0.42453 Eigenvalues --- 0.42970 0.44407 0.45500 0.45854 0.46739 Eigenvalues --- 0.46811 0.46981 0.47473 0.47722 0.47998 Eigenvalues --- 0.48089 0.48564 0.49075 0.51135 0.51699 Eigenvalues --- 0.52569 0.53977 0.54364 0.56638 0.59615 Eigenvalues --- 0.62812 0.67981 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.26497159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05457482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15732 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11761 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 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3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000029 0.000004 NO Predicted change in Energy=-1.646995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.975541 6.693354 2 9 0 -1.999296 10.813146 2.800567 3 9 0 2.382603 9.366915 -0.039967 4 8 0 1.081474 8.427447 4.474814 5 7 0 1.112726 11.201113 5.092206 6 7 0 2.117576 10.929023 5.949302 7 7 0 2.699217 12.613285 4.557540 8 7 0 -0.488848 7.381086 6.490150 9 7 0 3.764176 4.213621 11.972957 10 6 0 3.042217 11.800603 5.588982 11 6 0 1.476775 12.202176 4.271320 12 6 0 -0.110676 10.433584 5.114463 13 6 0 -0.055618 9.193677 4.182002 14 6 0 -1.352208 8.341259 4.377539 15 6 0 -1.363533 7.116940 3.455193 16 6 0 -1.474792 7.893213 5.807159 17 6 0 -2.183717 7.277528 8.049447 18 6 0 -0.864188 7.032601 7.768892 19 6 0 2.979991 4.694068 11.262084 20 6 0 0.123379 6.438855 8.679763 21 6 0 -0.114980 6.362638 10.059543 22 6 0 0.815619 5.789151 10.909371 23 6 0 2.015260 5.284076 10.388635 24 6 0 2.268876 5.361887 9.013071 25 6 0 1.328588 5.934721 8.171805 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182926 9.292709 1.975278 28 6 0 1.296069 9.724354 0.662987 29 6 0 0.330578 10.509355 0.053111 30 6 0 -0.787957 10.870528 0.796545 31 6 0 -0.899099 10.438699 2.107757 32 1 0 3.996886 11.854838 6.094985 33 1 0 0.828053 12.596907 3.501722 34 1 0 0.904313 7.985729 5.327960 35 1 0 -2.211717 8.974566 4.140773 36 1 0 -2.733749 7.069976 8.956135 37 1 0 -1.028769 6.770049 10.479516 38 1 0 0.624098 5.737060 11.975687 39 1 0 3.197498 4.971188 8.610942 40 1 0 1.519667 5.988933 7.105920 41 1 0 1.957307 8.680206 2.419940 42 1 0 0.453412 10.828083 -0.975816 43 1 0 -1.575997 11.482665 0.371979 44 1 0 -0.940590 11.085158 4.835917 45 1 0 -0.253851 10.109012 6.146636 46 1 0 -0.481160 6.499088 3.637254 47 1 0 -2.256671 6.513193 3.635045 48 1 0 -1.363548 7.424948 2.406750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912914 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439565 3.884175 5.596076 2.841719 0.000000 6 N 5.924573 5.184265 6.195301 3.083100 1.348469 7 N 7.625224 5.329492 5.637041 4.488338 2.190217 8 N 2.553774 5.260562 7.404807 2.760863 4.371715 9 N 9.343262 12.684797 13.144410 9.009737 10.158737 10 C 7.206047 5.845270 6.167900 4.057593 2.080651 11 C 6.591848 4.021889 5.238933 3.800822 1.344810 12 C 4.083767 3.010825 5.824291 2.419702 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437149 3.842579 15 C 3.712793 3.807186 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521315 4.976122 5.916615 18 C 2.540814 6.345490 8.773195 4.072118 5.333791 19 C 8.183771 11.568651 12.244539 7.975558 9.159460 20 C 3.979953 7.629228 9.471606 4.749109 6.043879 21 C 4.695788 8.720689 10.828837 6.073232 7.042197 22 C 6.069738 9.945701 11.625138 6.959512 7.950912 23 C 6.759701 10.211075 11.205367 6.762102 7.992375 24 C 6.292597 9.302082 9.900034 5.603870 7.127862 25 C 4.977782 7.982734 8.962372 4.465702 6.104540 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647008 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708990 31 C 5.599934 1.353007 4.065834 3.683852 3.679083 32 H 7.991430 6.920442 6.814199 4.782425 3.122707 33 H 6.776747 3.415746 5.039150 4.289001 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230744 35 H 2.842511 2.285093 6.224171 3.355001 4.112743 36 H 2.448124 7.241669 10.601077 6.039942 6.840439 37 H 4.419719 8.732401 11.359608 6.576971 7.296810 38 H 6.766781 10.808871 12.674547 7.981884 8.802099 39 H 7.118225 9.741438 9.737798 5.790582 7.452499 40 H 4.921524 7.361536 7.951046 3.614012 5.602452 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115124 43 H 7.361158 2.554501 4.507395 5.764526 5.439582 44 H 4.149043 2.310303 6.145748 3.358953 2.072496 45 H 3.492319 3.839083 6.765770 2.721349 2.042557 46 H 4.205339 4.649288 5.472433 2.619523 5.173625 47 H 3.462981 4.387732 6.570563 3.938628 5.954221 48 H 4.608691 3.469748 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435519 6.424535 0.000000 9 N 9.170187 11.255083 7.627727 0.000000 10 C 1.320773 1.357193 5.728233 9.941762 0.000000 11 C 2.201628 1.321097 5.659487 11.329802 2.085210 12 C 2.430540 3.599550 3.369461 10.036998 3.469098 13 C 3.295079 4.407251 2.966601 10.004536 4.286284 14 C 4.605037 5.890387 2.475974 10.045155 5.722379 15 C 5.733296 6.923216 3.169512 10.357362 6.774982 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020395 8.031610 2.305366 7.756216 7.336380 18 C 5.232966 7.358986 1.377499 6.858758 6.538031 19 C 8.236752 10.379968 6.482613 1.162374 9.093448 20 C 5.620841 7.858196 2.461103 5.390008 6.842578 21 C 6.536839 8.789900 3.730628 4.829831 7.715262 22 C 7.260555 9.511178 4.874978 3.508204 8.330776 23 C 7.182171 9.390781 5.085882 2.591265 8.158212 24 C 6.356302 8.521720 4.248216 3.509325 7.333450 25 C 5.523140 7.716525 2.867579 4.831462 6.634460 26 C 4.024335 4.365369 4.423074 11.339434 4.652797 27 C 4.398176 4.471402 5.180077 11.507109 4.775494 28 C 5.483724 5.047999 6.529369 12.820887 5.623635 29 C 6.175318 5.506983 7.203679 13.910736 6.298109 30 C 5.915780 5.416887 6.684520 13.782180 6.205056 31 C 4.908993 4.866019 5.359353 12.562638 5.432097 32 H 2.100039 2.150098 6.347632 9.643283 1.081838 33 H 3.230380 2.148552 6.153838 12.274450 3.145358 34 H 3.243618 5.022898 1.912374 8.158651 4.380870 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889750 8.921493 3.349247 7.712523 8.190136 37 H 6.907923 9.116529 4.071846 5.633649 8.111518 38 H 8.093472 10.325575 5.833746 3.490123 9.132571 39 H 6.614103 8.664872 4.888202 3.492588 7.469756 40 H 5.108792 7.194972 2.520198 5.646024 6.196351 41 H 4.187990 4.537497 4.923210 10.699312 4.577853 42 H 7.122983 6.232866 8.277094 14.912510 7.123502 43 H 6.712342 6.088898 7.445593 14.694867 6.974676 44 H 3.258280 3.957381 4.081753 10.967687 4.116032 45 H 2.516948 4.185358 2.759494 9.211199 3.746534 46 H 5.632346 6.953066 2.986133 9.629650 6.658039 47 H 6.632449 7.913466 3.468437 10.538472 7.736458 48 H 6.078358 6.931868 4.176263 11.318943 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965488 2.519205 1.503191 2.479258 17 C 7.205942 4.782501 4.812231 3.912268 4.669653 18 C 6.666155 4.379550 4.264952 3.667700 4.343323 19 C 10.368323 8.960330 8.921264 8.914421 9.256568 20 C 7.381187 5.359478 5.277398 4.930074 5.474197 21 C 8.374809 6.405188 6.524093 6.142544 6.763527 22 C 9.253525 7.483965 7.589950 7.340133 7.878863 23 C 9.250493 7.671631 7.622060 7.537870 7.927689 24 C 8.360692 6.825212 6.589773 6.593713 6.867649 25 C 7.383545 5.626596 5.334355 5.232069 5.558020 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081116 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420305 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625633 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384362 2.658529 1.921932 2.474184 3.066786 35 H 4.903008 2.737001 2.167597 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621337 6.561111 6.817601 6.309314 7.040846 38 H 10.093664 8.347073 8.552879 8.271608 8.857402 39 H 8.606997 7.280601 6.930201 7.069576 7.210340 40 H 6.829436 5.136034 4.615323 4.607078 4.786758 41 H 4.007842 3.822479 2.724038 3.860047 3.813598 42 H 5.519768 6.129056 5.434472 6.172760 6.058689 43 H 5.004196 5.073351 4.697584 5.095393 5.348916 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174656 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750404 10.284736 6.757688 27 C 4.868815 7.231236 6.547116 10.517685 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742906 29 C 6.573631 8.983751 8.546845 12.902636 9.541018 30 C 5.868764 8.213549 7.959216 12.722956 9.089301 31 C 4.527305 6.851782 6.606903 11.482588 7.761152 32 H 6.761403 7.935461 7.048828 8.888735 7.142689 33 H 5.722139 7.618947 7.213454 11.283126 8.076526 34 H 2.428647 4.176598 3.161360 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885889 7.127898 6.267912 9.752881 6.897270 42 H 7.638074 10.050685 9.623496 13.920342 10.611524 43 H 6.514260 8.774737 8.661643 13.617506 9.866467 44 H 3.378934 5.135190 5.003138 9.874847 6.123341 45 H 2.552588 3.919486 3.531081 8.120786 4.475387 46 H 2.763942 4.792924 4.183513 8.565961 5.078975 47 H 2.689585 4.480678 4.392890 9.428869 5.578472 48 H 3.434301 5.703897 5.399617 10.234304 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072272 9.025013 7.915839 6.705360 27 C 8.696276 9.603533 9.356628 8.133951 7.049414 28 C 10.079061 10.986584 10.715481 9.471080 8.410988 29 C 10.840778 11.847952 11.703194 10.513529 9.372113 30 C 10.323619 11.430708 11.448785 10.353775 9.123399 31 C 8.969951 10.100839 10.180205 9.137475 7.875347 32 H 7.923978 8.372057 8.095504 7.325275 6.817682 33 H 9.097277 10.060763 10.115164 9.208499 8.151376 34 H 5.105023 5.998747 5.843249 4.725105 3.531869 35 H 6.800758 8.070040 8.397787 7.540985 6.166331 36 H 2.928445 4.248960 5.272057 5.286499 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247971 9.040580 8.662399 7.387671 6.404446 42 H 11.918155 12.914321 12.740727 11.530527 10.411047 43 H 11.054327 12.213622 12.314749 11.265675 10.002679 44 H 7.090141 8.247351 8.557002 7.778503 6.542501 45 H 5.418990 6.518329 6.813474 6.092273 4.902053 46 H 6.434167 7.420871 7.299966 6.144536 4.914860 47 H 6.773750 7.929629 8.085240 7.122446 5.811273 48 H 7.826408 8.928559 8.928055 7.816278 6.534847 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608463 6.429617 7.194191 7.206737 33 H 3.141602 3.657006 4.065590 4.061807 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336206 9.142072 10.511757 11.159757 10.518168 38 H 10.051632 10.628410 12.013628 12.845575 12.382230 39 H 8.137904 8.171051 9.453994 10.589004 10.571229 40 H 5.884077 6.111613 7.450822 8.461103 8.304416 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733619 5.439416 5.222379 47 H 4.004460 4.723490 5.636191 5.957635 5.403755 48 H 2.662979 3.187355 3.924480 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012219 4.960234 0.000000 35 H 2.828393 7.117701 4.771786 3.478053 0.000000 36 H 7.849491 8.739710 8.543069 5.218980 5.204584 37 H 9.141234 8.386680 9.278452 5.634999 6.814611 38 H 11.036376 9.131570 10.904457 7.023340 8.939193 39 H 9.432243 7.372496 9.479979 5.012397 8.078927 40 H 7.115651 6.447282 7.558697 2.743537 5.623996 41 H 3.368800 5.267270 4.217347 3.169807 4.519809 42 H 3.389592 7.975378 4.828814 6.929638 6.059532 43 H 2.135645 7.996770 4.100766 6.553034 4.571489 44 H 2.804012 5.153284 2.682082 3.640362 2.559997 45 H 4.103362 4.595579 3.788893 2.553410 3.023854 46 H 4.246713 7.401175 6.238253 2.643506 3.062083 47 H 4.425518 8.584372 6.822380 3.876357 2.513193 48 H 3.063953 7.871547 5.722869 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305993 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762720 4.299514 4.957834 2.473057 0.000000 41 H 8.204919 8.804665 10.087213 7.322800 5.421521 42 H 11.087156 12.242922 13.917223 11.564565 9.479912 43 H 9.721108 11.165595 13.133866 11.535428 9.225519 44 H 6.026051 7.104798 9.056860 8.291877 6.097318 45 H 4.824823 5.524765 7.339114 6.661971 4.587009 46 H 5.804358 6.869487 8.445812 6.372172 4.036732 47 H 5.371370 6.958484 8.858190 7.542234 5.155827 48 H 6.700589 8.106203 9.917876 8.081836 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490737 6.394845 6.057783 4.762342 4.402297 47 H 4.891833 6.871889 5.983859 4.906834 4.821752 48 H 3.550200 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827212653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000011 0.000010 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2968 2788. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000005 0.000000213 -0.000000014 2 9 0.000000285 0.000000813 0.000000479 3 9 -0.000000007 0.000000732 0.000000103 4 8 0.000000034 0.000000124 -0.000000058 5 7 0.000000418 -0.000000152 0.000000569 6 7 0.000000228 -0.000000212 0.000000361 7 7 0.000000718 -0.000000201 0.000000801 8 7 -0.000000047 -0.000000154 -0.000000191 9 7 -0.000000421 -0.000001689 -0.000000873 10 6 0.000000497 -0.000000348 0.000000518 11 6 0.000000359 0.000000023 0.000000639 12 6 0.000000259 0.000000212 0.000000329 13 6 -0.000000033 0.000000252 0.000000065 14 6 -0.000000055 0.000000438 -0.000000024 15 6 -0.000000243 0.000000645 -0.000000194 16 6 -0.000000205 0.000000183 -0.000000000 17 6 -0.000000138 -0.000000171 -0.000000202 18 6 -0.000000091 -0.000000179 -0.000000303 19 6 -0.000000388 -0.000001430 -0.000000772 20 6 -0.000000187 -0.000000582 -0.000000421 21 6 -0.000000213 -0.000000803 -0.000000382 22 6 -0.000000320 -0.000001068 -0.000000496 23 6 -0.000000265 -0.000001182 -0.000000670 24 6 -0.000000310 -0.000000936 -0.000000632 25 6 -0.000000350 -0.000000589 -0.000000524 26 6 0.000000050 0.000000556 0.000000222 27 6 0.000000017 0.000000528 0.000000135 28 6 0.000000055 0.000000779 0.000000188 29 6 0.000000158 0.000001005 0.000000383 30 6 0.000000195 0.000001025 0.000000498 31 6 0.000000151 0.000000788 0.000000383 32 1 0.000000468 -0.000000632 0.000000526 33 1 0.000000475 0.000000318 0.000000704 34 1 -0.000000063 -0.000000132 -0.000000033 35 1 0.000000034 0.000000595 0.000000149 36 1 -0.000000143 -0.000000211 -0.000000217 37 1 -0.000000109 -0.000000773 -0.000000291 38 1 -0.000000234 -0.000001258 -0.000000515 39 1 -0.000000409 -0.000000965 -0.000000739 40 1 -0.000000291 -0.000000465 -0.000000491 41 1 -0.000000049 0.000000326 -0.000000011 42 1 0.000000158 0.000001184 0.000000420 43 1 0.000000294 0.000001207 0.000000591 44 1 0.000000297 0.000000301 0.000000543 45 1 0.000000270 -0.000000070 0.000000275 46 1 -0.000000310 0.000000443 -0.000000354 47 1 -0.000000312 0.000000702 -0.000000311 48 1 -0.000000225 0.000000814 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000034 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= -2.55D-11 DEPred=-1.65D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.00308 0.00326 0.00410 0.00756 Eigenvalues --- 0.00949 0.00959 0.01101 0.01418 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02267 0.02281 0.02295 0.02406 Eigenvalues --- 0.02459 0.02500 0.03178 0.04569 0.04750 Eigenvalues --- 0.04867 0.05056 0.05485 0.05545 0.05595 Eigenvalues --- 0.05775 0.05953 0.06624 0.06717 0.07319 Eigenvalues --- 0.07420 0.08513 0.08620 0.09816 0.12756 Eigenvalues --- 0.15036 0.15485 0.15756 0.15911 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16025 0.16053 0.16161 0.16960 0.18350 Eigenvalues --- 0.18977 0.19427 0.20780 0.21922 0.22151 Eigenvalues --- 0.22229 0.22933 0.23115 0.23512 0.23877 Eigenvalues --- 0.24340 0.24593 0.24848 0.24921 0.25040 Eigenvalues --- 0.25167 0.25357 0.25756 0.26346 0.26848 Eigenvalues --- 0.27561 0.28893 0.29563 0.29970 0.30760 Eigenvalues --- 0.32579 0.33379 0.34457 0.34506 0.34534 Eigenvalues --- 0.34661 0.34701 0.34799 0.35280 0.35360 Eigenvalues --- 0.35419 0.35443 0.35488 0.35496 0.35554 Eigenvalues --- 0.35672 0.35971 0.36018 0.36445 0.36917 Eigenvalues --- 0.39883 0.40872 0.41164 0.42084 0.42450 Eigenvalues --- 0.42972 0.44402 0.45499 0.45825 0.46743 Eigenvalues --- 0.46815 0.46983 0.47479 0.47731 0.47956 Eigenvalues --- 0.48090 0.48583 0.49102 0.51163 0.51693 Eigenvalues --- 0.52540 0.53978 0.54355 0.56657 0.59615 Eigenvalues --- 0.62836 0.67941 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.03953857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00470934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 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 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.014905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.975534 6.693352 2 9 0 -1.999296 10.813154 2.800569 3 9 0 2.382592 9.366904 -0.039972 4 8 0 1.081470 8.427447 4.474813 5 7 0 1.112733 11.201106 5.092208 6 7 0 2.117572 10.929018 5.949318 7 7 0 2.699242 12.613258 4.557542 8 7 0 -0.488851 7.381090 6.490150 9 7 0 3.764186 4.213644 11.972957 10 6 0 3.042224 11.800585 5.588998 11 6 0 1.476799 12.202156 4.271314 12 6 0 -0.110675 10.433586 5.114462 13 6 0 -0.055621 9.193679 4.182002 14 6 0 -1.352213 8.341263 4.377540 15 6 0 -1.363544 7.116946 3.455193 16 6 0 -1.474795 7.893215 5.807159 17 6 0 -2.183721 7.277520 8.049444 18 6 0 -0.864190 7.032600 7.768891 19 6 0 2.980000 4.694085 11.262084 20 6 0 0.123379 6.438858 8.679762 21 6 0 -0.114993 6.362612 10.059539 22 6 0 0.815608 5.789130 10.909366 23 6 0 2.015266 5.284088 10.388635 24 6 0 2.268894 5.361926 9.013074 25 6 0 1.328602 5.934755 8.171808 26 6 0 0.066462 9.647614 2.732748 27 6 0 1.182919 9.292704 1.975276 28 6 0 1.296062 9.724348 0.662984 29 6 0 0.330573 10.509352 0.053109 30 6 0 -0.787960 10.870531 0.796545 31 6 0 -0.899101 10.438703 2.107758 32 1 0 3.996888 11.854818 6.095010 33 1 0 0.828089 12.596883 3.501704 34 1 0 0.904308 7.985729 5.327959 35 1 0 -2.211721 8.974573 4.140777 36 1 0 -2.733754 7.069966 8.956131 37 1 0 -1.028795 6.769996 10.479509 38 1 0 0.624077 5.737017 11.975680 39 1 0 3.197528 4.971253 8.610948 40 1 0 1.519693 5.988988 7.105926 41 1 0 1.957298 8.680197 2.419936 42 1 0 0.453407 10.828080 -0.975818 43 1 0 -1.575998 11.482671 0.371980 44 1 0 -0.940585 11.085165 4.835915 45 1 0 -0.253853 10.109014 6.146634 46 1 0 -0.481171 6.499092 3.637251 47 1 0 -2.256682 6.513201 3.635046 48 1 0 -1.363561 7.424956 2.406750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912921 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636074 4.240967 4.791532 0.000000 5 N 5.439573 3.884179 5.596080 2.841714 0.000000 6 N 5.924572 5.184269 6.195323 3.083104 1.348469 7 N 7.625233 5.329502 5.637039 4.488323 2.190217 8 N 2.553774 5.260562 7.404805 2.760861 4.371708 9 N 9.343263 12.684793 13.144404 9.009733 10.158718 10 C 7.206049 5.845278 6.167918 4.057588 2.080651 11 C 6.591861 4.021897 5.238921 3.800806 1.344810 12 C 4.083777 3.010824 5.824292 2.419701 1.444407 13 C 4.031166 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874957 2.437150 3.842579 15 C 3.712787 3.807186 5.595715 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260118 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333788 19 C 8.183772 11.568648 12.244533 7.975554 9.159442 20 C 3.979954 7.629229 9.471603 4.749108 6.043871 21 C 4.695788 8.720698 10.828842 6.073239 7.042209 22 C 6.069737 9.945708 11.625141 6.959517 7.950918 23 C 6.759702 10.211074 11.205363 6.762098 7.992359 24 C 6.292599 9.302072 9.900021 5.603857 7.127827 25 C 4.977784 7.982725 8.962359 4.465688 6.104505 26 C 5.259929 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920198 2.342378 3.607361 4.795110 4.708995 31 C 5.599938 1.353007 4.065834 3.683851 3.679087 32 H 7.991427 6.920450 6.814225 4.782424 3.122707 33 H 6.776766 3.415755 5.039118 4.288979 2.135163 34 H 4.102362 4.776291 5.736519 0.976913 3.230738 35 H 2.842511 2.285096 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601075 6.039942 6.840445 37 H 4.419718 8.732418 11.359621 6.576986 7.296841 38 H 6.766780 10.808882 12.674555 7.981894 8.802116 39 H 7.118227 9.741422 9.737777 5.790561 7.452447 40 H 4.921527 7.361519 7.951024 3.613984 5.602397 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867519 4.503007 2.594725 5.988896 6.115129 43 H 7.361163 2.554501 4.507395 5.764526 5.439587 44 H 4.149059 2.310302 6.145747 3.358953 2.072497 45 H 3.492327 3.839080 6.765772 2.721349 2.042556 46 H 4.205333 4.649287 5.472427 2.619525 5.173623 47 H 3.462971 4.387732 6.570559 3.938629 5.954220 48 H 4.608685 3.469746 4.877630 3.355599 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435508 6.424522 0.000000 9 N 9.170160 11.255044 7.627727 0.000000 10 C 1.320773 1.357193 5.728219 9.941723 0.000000 11 C 2.201628 1.321097 5.659478 11.329774 2.085211 12 C 2.430540 3.599551 3.369461 10.036991 3.469098 13 C 3.295084 4.407247 2.966600 10.004532 4.286285 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733299 6.923210 3.169515 10.357369 6.774982 16 C 4.705466 6.423623 1.304161 8.888377 5.976504 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232956 7.358978 1.377499 6.858758 6.538018 19 C 8.236726 10.379933 6.482613 1.162374 9.093411 20 C 5.620825 7.858180 2.461103 5.390009 6.842558 21 C 6.536844 8.789907 3.730630 4.829831 7.715265 22 C 7.260554 9.511176 4.874979 3.508204 8.330770 23 C 7.182148 9.390751 5.085882 2.591265 8.158180 24 C 6.356258 8.521665 4.248214 3.509325 7.333394 25 C 5.523097 7.716474 2.867576 4.831462 6.634408 26 C 4.024347 4.365369 4.423073 11.339430 4.652806 27 C 4.398194 4.471399 5.180075 11.507104 4.775507 28 C 5.483743 5.048000 6.529367 12.820882 5.623651 29 C 6.175335 5.506989 7.203678 13.910731 6.298126 30 C 5.915792 5.416897 6.684519 13.782176 6.205071 31 C 4.909003 4.866026 5.359353 12.562634 5.432108 32 H 2.100039 2.150098 6.347616 9.643234 1.081838 33 H 3.230380 2.148553 6.153831 12.274425 3.145358 34 H 3.243616 5.022883 1.912372 8.158648 4.380862 35 H 5.082662 6.126278 3.320696 10.941708 6.139024 36 H 6.889744 8.921498 3.349247 7.712526 8.190132 37 H 6.907947 9.116560 4.071850 5.633648 8.111543 38 H 8.093482 10.325588 5.833749 3.490123 9.132579 39 H 6.614042 8.664793 4.888199 3.492589 7.469678 40 H 5.108728 7.194898 2.520193 5.646024 6.196276 41 H 4.188009 4.537489 4.923206 10.699307 4.577864 42 H 7.123001 6.232873 8.277093 14.912505 7.123521 43 H 6.712353 6.088911 7.445593 14.694863 6.974691 44 H 3.258277 3.957386 4.081756 10.967682 4.116033 45 H 2.516942 4.185358 2.759492 9.211193 3.746531 46 H 5.632350 6.953056 2.986137 9.629659 6.658037 47 H 6.632450 7.913462 3.468440 10.538481 7.736456 48 H 6.078365 6.931865 4.176266 11.318950 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666152 4.379553 4.264952 3.667700 4.343323 19 C 10.368298 8.960323 8.921261 8.914422 9.256575 20 C 7.381177 5.359478 5.277398 4.930074 5.474200 21 C 8.374821 6.405204 6.524102 6.142547 6.763526 22 C 9.253530 7.483976 7.589956 7.340135 7.878864 23 C 9.250472 7.671627 7.622058 7.537871 7.927694 24 C 8.360649 6.825193 6.589761 6.593712 6.867659 25 C 7.383504 5.626577 5.334343 5.232067 5.558029 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717939 3.581828 2.532475 3.619808 3.661769 28 C 4.380896 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420306 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581278 4.861183 5.902129 34 H 4.384347 2.658529 1.921933 2.474185 3.066788 35 H 4.903011 2.737001 2.167596 1.093569 2.154114 36 H 8.125002 5.740462 5.871530 4.948571 5.669216 37 H 8.621372 6.561141 6.817618 6.309319 7.040842 38 H 10.093682 8.347091 8.552890 8.271611 8.857400 39 H 8.606933 7.280571 6.930182 7.069573 7.210353 40 H 6.829372 5.135999 4.615300 4.607074 4.786773 41 H 4.007827 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004201 5.073350 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750404 10.284733 6.757687 27 C 4.868814 7.231235 6.547114 10.517680 7.363233 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902632 9.541017 30 C 5.868765 8.213551 7.959217 12.722952 9.089300 31 C 4.527307 6.851786 6.606904 11.482585 7.761151 32 H 6.761396 7.935452 7.048812 8.888690 7.142664 33 H 5.722141 7.618961 7.213455 11.283104 8.076520 34 H 2.428647 4.176598 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330163 9.797426 5.699555 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752876 6.897266 42 H 7.638074 10.050686 9.623495 13.920338 10.611523 43 H 6.514262 8.774741 8.661645 13.617502 9.866467 44 H 3.378941 5.135203 5.003145 9.874843 6.123345 45 H 2.552589 3.919494 3.531084 8.120781 4.475387 46 H 2.763941 4.792920 4.183514 8.565969 5.078979 47 H 2.689584 4.480672 4.392890 9.428877 5.578474 48 H 3.434301 5.703893 5.399617 10.234310 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072277 9.025010 7.915827 6.705348 27 C 8.696282 9.603537 9.356624 8.133939 7.049402 28 C 10.079067 10.986589 10.715477 9.471068 8.410976 29 C 10.840785 11.847957 11.703191 10.513518 9.372101 30 C 10.323627 11.430714 11.448782 10.353764 9.123389 31 C 8.969959 10.100845 10.180202 9.137464 7.875336 32 H 7.923976 8.372045 8.095464 7.325210 6.817623 33 H 9.097293 10.060772 10.115146 9.208459 8.151340 34 H 5.105030 5.998752 5.843247 4.725093 3.531855 35 H 6.800761 8.070042 8.397787 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662395 7.387657 6.404432 42 H 11.918162 12.914326 12.740724 11.530516 10.411036 43 H 11.054336 12.213628 12.314746 11.265665 10.002669 44 H 7.090159 8.247364 8.557000 7.778488 6.542485 45 H 5.419007 6.518341 6.813471 6.092255 4.902034 46 H 6.434166 7.420873 7.299974 6.144549 4.914872 47 H 6.773744 7.929627 8.085247 7.122461 5.811288 48 H 7.826408 8.928560 8.928061 7.816286 6.534855 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608481 6.429640 7.194214 7.206755 33 H 3.141585 3.656978 4.065562 4.061787 3.593019 34 H 3.193583 3.609196 4.993822 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336222 9.142086 10.511771 11.159771 10.518184 38 H 10.051642 10.628420 12.013637 12.845584 12.382240 39 H 8.137885 8.171031 9.453974 10.588985 10.571211 40 H 5.884056 6.111590 7.450801 8.461084 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439411 5.222376 47 H 4.004458 4.723487 5.636187 5.957633 5.403754 48 H 2.662977 3.187352 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431599 5.012212 4.960218 0.000000 35 H 2.828394 7.117701 4.771791 3.478053 0.000000 36 H 7.849494 8.739701 8.543086 5.218980 5.204583 37 H 9.141251 8.386701 9.278492 5.635013 6.814617 38 H 11.036386 9.131573 10.904479 7.023349 8.939196 39 H 9.432225 7.372408 9.479919 5.012379 8.078922 40 H 7.115632 6.447202 7.558639 2.743509 5.623991 41 H 3.368800 5.267287 4.217317 3.169806 4.519809 42 H 3.389592 7.975403 4.828794 6.929638 6.059533 43 H 2.135646 7.996788 4.100765 6.553034 4.571491 44 H 2.804011 5.153283 2.682092 3.640363 2.560000 45 H 4.103360 4.595574 3.788898 2.553411 3.023850 46 H 4.246711 7.401176 6.238236 2.643509 3.062083 47 H 4.425517 8.584372 6.822373 3.876358 2.513193 48 H 3.063950 7.871553 5.722856 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804677 10.087221 7.322778 5.421495 42 H 11.087156 12.242937 13.917232 11.564546 9.479893 43 H 9.721112 11.165612 13.133877 11.535411 9.225502 44 H 6.026065 7.104831 9.056881 8.291850 6.097290 45 H 4.824832 5.524798 7.339135 6.661942 4.586973 46 H 5.804354 6.869482 8.445812 6.372189 4.036753 47 H 5.371362 6.958472 8.858183 7.542255 5.155852 48 H 6.700585 8.106200 9.917876 8.081848 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983859 4.906838 4.821750 48 H 3.550198 5.130730 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830926575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000011 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3162 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2039 60. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000087 0.000000214 -0.000000011 2 9 0.000000242 0.000000806 0.000000474 3 9 -0.000000014 0.000000755 0.000000100 4 8 -0.000000061 0.000000071 -0.000000119 5 7 0.000000357 0.000000088 0.000000386 6 7 0.000000401 -0.000000408 0.000000518 7 7 0.000000363 -0.000000104 0.000000582 8 7 -0.000000209 -0.000000019 -0.000000190 9 7 -0.000000446 -0.000001676 -0.000000900 10 6 0.000000418 -0.000000504 0.000000559 11 6 0.000000501 0.000000091 0.000000697 12 6 0.000000305 0.000000043 0.000000353 13 6 0.000000147 0.000000369 0.000000170 14 6 -0.000000030 0.000000363 0.000000009 15 6 -0.000000246 0.000000588 -0.000000228 16 6 -0.000000006 0.000000199 -0.000000101 17 6 -0.000000061 -0.000000078 -0.000000204 18 6 -0.000000163 -0.000000377 -0.000000151 19 6 -0.000000382 -0.000001461 -0.000000771 20 6 -0.000000223 -0.000000553 -0.000000389 21 6 -0.000000165 -0.000000788 -0.000000446 22 6 -0.000000160 -0.000001096 -0.000000554 23 6 -0.000000385 -0.000001117 -0.000000614 24 6 -0.000000404 -0.000000910 -0.000000646 25 6 -0.000000266 -0.000000672 -0.000000474 26 6 0.000000128 0.000000529 0.000000204 27 6 0.000000040 0.000000527 0.000000116 28 6 0.000000013 0.000000760 0.000000226 29 6 0.000000163 0.000001011 0.000000348 30 6 0.000000218 0.000001021 0.000000456 31 6 0.000000158 0.000000819 0.000000378 32 1 0.000000497 -0.000000608 0.000000549 33 1 0.000000556 0.000000285 0.000000806 34 1 -0.000000115 -0.000000046 -0.000000056 35 1 0.000000029 0.000000610 0.000000144 36 1 -0.000000099 -0.000000251 -0.000000172 37 1 -0.000000132 -0.000000728 -0.000000290 38 1 -0.000000218 -0.000001250 -0.000000536 39 1 -0.000000416 -0.000000993 -0.000000720 40 1 -0.000000319 -0.000000482 -0.000000505 41 1 -0.000000067 0.000000363 -0.000000009 42 1 0.000000163 0.000001181 0.000000433 43 1 0.000000273 0.000001212 0.000000598 44 1 0.000000360 0.000000284 0.000000486 45 1 0.000000213 -0.000000018 0.000000342 46 1 -0.000000324 0.000000466 -0.000000362 47 1 -0.000000326 0.000000684 -0.000000320 48 1 -0.000000220 0.000000797 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001676 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000032 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= -7.28D-12 DEPred=-8.01D-12 R= 9.08D-01 Trust test= 9.08D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.00297 0.00327 0.00409 0.00765 Eigenvalues --- 0.00948 0.00966 0.01097 0.01417 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02173 0.02187 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02267 0.02281 0.02295 0.02408 Eigenvalues --- 0.02459 0.02501 0.03181 0.04569 0.04753 Eigenvalues --- 0.04892 0.05053 0.05487 0.05542 0.05597 Eigenvalues --- 0.05747 0.05965 0.06665 0.06721 0.07320 Eigenvalues --- 0.07448 0.08514 0.08628 0.09822 0.12749 Eigenvalues --- 0.14993 0.15483 0.15782 0.15911 0.15953 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16025 0.16053 0.16161 0.16954 0.18377 Eigenvalues --- 0.19016 0.19418 0.20740 0.21933 0.22193 Eigenvalues --- 0.22255 0.22937 0.23113 0.23512 0.23875 Eigenvalues --- 0.24337 0.24580 0.24845 0.24922 0.25042 Eigenvalues --- 0.25164 0.25357 0.25756 0.26363 0.26833 Eigenvalues --- 0.27554 0.28897 0.29562 0.29962 0.30759 Eigenvalues --- 0.32584 0.33380 0.34458 0.34507 0.34539 Eigenvalues --- 0.34676 0.34703 0.34798 0.35281 0.35362 Eigenvalues --- 0.35419 0.35442 0.35488 0.35496 0.35556 Eigenvalues --- 0.35672 0.35970 0.36010 0.36447 0.36937 Eigenvalues --- 0.39878 0.40864 0.41171 0.42080 0.42451 Eigenvalues --- 0.42973 0.44423 0.45502 0.45860 0.46741 Eigenvalues --- 0.46822 0.46981 0.47478 0.47728 0.48007 Eigenvalues --- 0.48088 0.48578 0.49094 0.51167 0.51695 Eigenvalues --- 0.52564 0.53979 0.54364 0.56647 0.59617 Eigenvalues --- 0.62814 0.67962 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.77460670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99979490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.911709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975538 6.693353 2 9 0 -1.999296 10.813147 2.800568 3 9 0 2.382601 9.366915 -0.039968 4 8 0 1.081473 8.427446 4.474813 5 7 0 1.112727 11.201111 5.092207 6 7 0 2.117576 10.929021 5.949303 7 7 0 2.699220 12.613282 4.557541 8 7 0 -0.488849 7.381086 6.490149 9 7 0 3.764177 4.213627 11.972958 10 6 0 3.042218 11.800599 5.588984 11 6 0 1.476777 12.202174 4.271321 12 6 0 -0.110676 10.433583 5.114463 13 6 0 -0.055618 9.193677 4.182002 14 6 0 -1.352209 8.341259 4.377539 15 6 0 -1.363535 7.116941 3.455193 16 6 0 -1.474792 7.893212 5.807158 17 6 0 -2.183718 7.277526 8.049446 18 6 0 -0.864189 7.032600 7.768891 19 6 0 2.979993 4.694072 11.262084 20 6 0 0.123379 6.438856 8.679763 21 6 0 -0.114981 6.362637 10.059543 22 6 0 0.815619 5.789152 10.909371 23 6 0 2.015261 5.284079 10.388635 24 6 0 2.268878 5.361890 9.013071 25 6 0 1.328588 5.934723 8.171805 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296069 9.724354 0.662987 29 6 0 0.330578 10.509356 0.053111 30 6 0 -0.787957 10.870530 0.796546 31 6 0 -0.899099 10.438700 2.107758 32 1 0 3.996887 11.854834 6.094987 33 1 0 0.828056 12.596905 3.501722 34 1 0 0.904312 7.985728 5.327960 35 1 0 -2.211718 8.974567 4.140773 36 1 0 -2.733750 7.069973 8.956134 37 1 0 -1.028771 6.770047 10.479515 38 1 0 0.624097 5.737060 11.975687 39 1 0 3.197500 4.971193 8.610943 40 1 0 1.519669 5.988935 7.105920 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453412 10.828084 -0.975816 43 1 0 -1.575997 11.482667 0.371980 44 1 0 -0.940590 11.085158 4.835918 45 1 0 -0.253851 10.109011 6.146636 46 1 0 -0.481161 6.499088 3.637253 47 1 0 -2.256672 6.513194 3.635044 48 1 0 -1.363550 7.424949 2.406750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439567 3.884175 5.596076 2.841719 0.000000 6 N 5.924574 5.184265 6.195303 3.083100 1.348469 7 N 7.625226 5.329492 5.637041 4.488336 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371714 9 N 9.343262 12.684795 13.144410 9.009736 10.158733 10 C 7.206048 5.845270 6.167901 4.057592 2.080651 11 C 6.591850 4.021889 5.238933 3.800821 1.344810 12 C 4.083769 3.010825 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712792 3.807187 5.595718 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521315 4.976122 5.916615 18 C 2.540814 6.345490 8.773195 4.072118 5.333790 19 C 8.183771 11.568650 12.244538 7.975557 9.159456 20 C 3.979953 7.629227 9.471606 4.749109 6.043877 21 C 4.695788 8.720688 10.828837 6.073231 7.042196 22 C 6.069738 9.945701 11.625138 6.959512 7.950910 23 C 6.759701 10.211074 11.205367 6.762101 7.992371 24 C 6.292597 9.302081 9.900033 5.603869 7.127858 25 C 4.977782 7.982733 8.962371 4.465701 6.104536 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920195 2.342378 3.607361 4.795110 4.708990 31 C 5.599934 1.353007 4.065834 3.683852 3.679083 32 H 7.991430 6.920442 6.814200 4.782425 3.122707 33 H 6.776749 3.415747 5.039148 4.288999 2.135163 34 H 4.102362 4.776291 5.736520 0.976913 3.230744 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039942 6.840440 37 H 4.419719 8.732401 11.359608 6.576971 7.296810 38 H 6.766781 10.808870 12.674547 7.981884 8.802097 39 H 7.118225 9.741436 9.737797 5.790581 7.452494 40 H 4.921524 7.361535 7.951045 3.614011 5.602448 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867517 4.503007 2.594725 5.988896 6.115124 43 H 7.361159 2.554501 4.507395 5.764526 5.439582 44 H 4.149045 2.310303 6.145748 3.358953 2.072496 45 H 3.492321 3.839083 6.765770 2.721349 2.042557 46 H 4.205338 4.649288 5.472432 2.619523 5.173624 47 H 3.462979 4.387732 6.570562 3.938628 5.954221 48 H 4.608690 3.469748 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435517 6.424533 0.000000 9 N 9.170181 11.255076 7.627727 0.000000 10 C 1.320773 1.357193 5.728231 9.941755 0.000000 11 C 2.201628 1.321097 5.659485 11.329797 2.085210 12 C 2.430540 3.599550 3.369461 10.036996 3.469098 13 C 3.295079 4.407251 2.966600 10.004535 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722379 15 C 5.733296 6.923215 3.169513 10.357364 6.774982 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020395 8.031611 2.305366 7.756216 7.336380 18 C 5.232965 7.358985 1.377499 6.858758 6.538029 19 C 8.236747 10.379962 6.482613 1.162374 9.093441 20 C 5.620838 7.858193 2.461103 5.390008 6.842575 21 C 6.536837 8.789898 3.730628 4.829831 7.715260 22 C 7.260552 9.511174 4.874977 3.508204 8.330772 23 C 7.182166 9.390776 5.085882 2.591265 8.158207 24 C 6.356297 8.521714 4.248216 3.509325 7.333444 25 C 5.523136 7.716520 2.867579 4.831462 6.634455 26 C 4.024336 4.365369 4.423074 11.339433 4.652797 27 C 4.398178 4.471402 5.180077 11.507108 4.775495 28 C 5.483725 5.047999 6.529369 12.820886 5.623636 29 C 6.175319 5.506983 7.203679 13.910735 6.298110 30 C 5.915780 5.416888 6.684520 13.782179 6.205057 31 C 4.908993 4.866019 5.359353 12.562637 5.432097 32 H 2.100039 2.150098 6.347630 9.643274 1.081838 33 H 3.230380 2.148552 6.153837 12.274445 3.145358 34 H 3.243617 5.022897 1.912374 8.158650 4.380869 35 H 5.082663 6.126275 3.320697 10.941708 6.139024 36 H 6.889750 8.921494 3.349247 7.712523 8.190136 37 H 6.907922 9.116528 4.071846 5.633649 8.111517 38 H 8.093469 10.325572 5.833746 3.490123 9.132568 39 H 6.614097 8.664864 4.888202 3.492588 7.469749 40 H 5.108787 7.194966 2.520198 5.646024 6.196345 41 H 4.187992 4.537497 4.923209 10.699311 4.577854 42 H 7.122984 6.232866 8.277094 14.912510 7.123503 43 H 6.712342 6.088898 7.445593 14.694866 6.974676 44 H 3.258280 3.957382 4.081752 10.967684 4.116032 45 H 2.516947 4.185358 2.759493 9.211195 3.746534 46 H 5.632346 6.953065 2.986134 9.629652 6.658038 47 H 6.632449 7.913465 3.468438 10.538474 7.736457 48 H 6.078358 6.931868 4.176264 11.318945 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519205 1.503191 2.479257 17 C 7.205943 4.782502 4.812231 3.912268 4.669652 18 C 6.666154 4.379549 4.264952 3.667700 4.343323 19 C 10.368318 8.960327 8.921263 8.914421 9.256570 20 C 7.381185 5.359476 5.277398 4.930074 5.474198 21 C 8.374807 6.405187 6.524093 6.142544 6.763527 22 C 9.253523 7.483963 7.589949 7.340133 7.878864 23 C 9.250489 7.671629 7.622059 7.537870 7.927690 24 C 8.360687 6.825209 6.589772 6.593713 6.867651 25 C 7.383541 5.626594 5.334354 5.232069 5.558021 26 C 3.298781 2.514298 1.523581 2.534667 2.995185 27 C 3.717949 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722032 3.806855 4.766993 4.654944 29 C 4.687504 5.081116 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635636 31 C 3.665464 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581288 4.861186 5.902139 34 H 4.384361 2.658529 1.921933 2.474184 3.066786 35 H 4.903008 2.737001 2.167597 1.093569 2.154115 36 H 8.124992 5.740455 5.871528 4.948571 5.669220 37 H 8.621337 6.561111 6.817601 6.309314 7.040846 38 H 10.093662 8.347072 8.552879 8.271607 8.857402 39 H 8.606991 7.280598 6.930199 7.069576 7.210342 40 H 6.829431 5.136031 4.615322 4.607078 4.786760 41 H 4.007841 3.822479 2.724038 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172760 6.058689 43 H 5.004196 5.073351 4.697584 5.095393 5.348916 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174656 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707805 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284735 6.757688 27 C 4.868815 7.231235 6.547116 10.517684 7.363235 28 C 6.123173 8.523829 7.899755 11.852435 8.742906 29 C 6.573631 8.983751 8.546845 12.902636 9.541018 30 C 5.868765 8.213549 7.959216 12.722955 9.089300 31 C 4.527305 6.851783 6.606903 11.482587 7.761151 32 H 6.761403 7.935461 7.048826 8.888728 7.142685 33 H 5.722139 7.618948 7.213454 11.283121 8.076524 34 H 2.428647 4.176598 3.161360 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267912 9.752880 6.897269 42 H 7.638074 10.050685 9.623496 13.920342 10.611524 43 H 6.514261 8.774738 8.661643 13.617505 9.866467 44 H 3.378934 5.135191 5.003138 9.874844 6.123340 45 H 2.552588 3.919487 3.531080 8.120783 4.475385 46 H 2.763942 4.792923 4.183513 8.565963 5.078976 47 H 2.689585 4.480677 4.392891 9.428871 5.578473 48 H 3.434301 5.703896 5.399617 10.234305 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025012 7.915838 6.705359 27 C 8.696276 9.603532 9.356628 8.133951 7.049414 28 C 10.079061 10.986584 10.715481 9.471080 8.410988 29 C 10.840778 11.847952 11.703194 10.513529 9.372112 30 C 10.323619 11.430708 11.448784 10.353774 9.123399 31 C 8.969951 10.100839 10.180204 9.137474 7.875346 32 H 7.923975 8.372052 8.095498 7.325268 6.817676 33 H 9.097276 10.060761 10.115160 9.208494 8.151373 34 H 5.105023 5.998747 5.843249 4.725104 3.531867 35 H 6.800758 8.070040 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272057 5.286499 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040580 8.662399 7.387670 6.404445 42 H 11.918155 12.914321 12.740727 11.530527 10.411046 43 H 11.054327 12.213621 12.314748 11.265674 10.002678 44 H 7.090140 8.247349 8.556999 7.778501 6.542498 45 H 5.418989 6.518327 6.813471 6.092270 4.902051 46 H 6.434168 7.420872 7.299968 6.144538 4.914862 47 H 6.773750 7.929630 8.085242 7.122449 5.811275 48 H 7.826409 8.928559 8.928056 7.816279 6.534849 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608464 6.429618 7.194192 7.206738 33 H 3.141601 3.657004 4.065588 4.061806 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336206 9.142072 10.511757 11.159757 10.518168 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137902 8.171050 9.453993 10.589003 10.571228 40 H 5.884077 6.111612 7.450822 8.461103 8.304415 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012218 4.960233 0.000000 35 H 2.828393 7.117701 4.771786 3.478053 0.000000 36 H 7.849492 8.739710 8.543070 5.218980 5.204583 37 H 9.141234 8.386679 9.278452 5.634999 6.814611 38 H 11.036375 9.131566 10.904456 7.023340 8.939193 39 H 9.432242 7.372488 9.479973 5.012396 8.078927 40 H 7.115650 6.447276 7.558693 2.743536 5.623996 41 H 3.368800 5.267271 4.217346 3.169807 4.519809 42 H 3.389592 7.975380 4.828812 6.929638 6.059532 43 H 2.135645 7.996771 4.100765 6.553034 4.571489 44 H 2.804013 5.153284 2.682083 3.640362 2.559997 45 H 4.103362 4.595578 3.788893 2.553410 3.023854 46 H 4.246713 7.401174 6.238252 2.643506 3.062083 47 H 4.425518 8.584372 6.822379 3.876357 2.513193 48 H 3.063953 7.871547 5.722868 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305993 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204919 8.804665 10.087213 7.322799 5.421520 42 H 11.087156 12.242922 13.917222 11.564564 9.479912 43 H 9.721109 11.165595 13.133866 11.535427 9.225518 44 H 6.026052 7.104797 9.056859 8.291874 6.097316 45 H 4.824824 5.524765 7.339113 6.661967 4.587006 46 H 5.804357 6.869487 8.445813 6.372174 4.036735 47 H 5.371369 6.958484 8.858191 7.542237 5.155830 48 H 6.700589 8.106203 9.917876 8.081838 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394844 6.057783 4.762342 4.402296 47 H 4.891832 6.871889 5.983859 4.906834 4.821752 48 H 3.550199 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828140993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2844 2415. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3115 1481. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000013 0.000000219 -0.000000025 2 9 0.000000275 0.000000815 0.000000480 3 9 -0.000000007 0.000000735 0.000000103 4 8 0.000000002 0.000000104 -0.000000035 5 7 0.000000393 -0.000000127 0.000000550 6 7 0.000000256 -0.000000207 0.000000343 7 7 0.000000692 -0.000000141 0.000000712 8 7 -0.000000115 -0.000000099 -0.000000232 9 7 -0.000000402 -0.000001707 -0.000000855 10 6 0.000000454 -0.000000417 0.000000584 11 6 0.000000409 -0.000000000 0.000000676 12 6 0.000000253 0.000000169 0.000000349 13 6 0.000000000 0.000000296 0.000000100 14 6 -0.000000066 0.000000439 -0.000000007 15 6 -0.000000234 0.000000621 -0.000000206 16 6 -0.000000119 0.000000164 -0.000000025 17 6 -0.000000153 -0.000000161 -0.000000154 18 6 -0.000000114 -0.000000196 -0.000000331 19 6 -0.000000585 -0.000001308 -0.000000953 20 6 -0.000000195 -0.000000578 -0.000000413 21 6 -0.000000184 -0.000000825 -0.000000300 22 6 -0.000000159 -0.000001140 -0.000000553 23 6 -0.000000223 -0.000001208 -0.000000606 24 6 -0.000000338 -0.000000940 -0.000000471 25 6 -0.000000259 -0.000000635 -0.000000515 26 6 0.000000066 0.000000541 0.000000225 27 6 0.000000007 0.000000534 0.000000141 28 6 0.000000057 0.000000767 0.000000189 29 6 0.000000145 0.000001005 0.000000373 30 6 0.000000194 0.000001025 0.000000489 31 6 0.000000173 0.000000787 0.000000392 32 1 0.000000468 -0.000000614 0.000000523 33 1 0.000000491 0.000000315 0.000000705 34 1 -0.000000060 -0.000000094 -0.000000081 35 1 0.000000032 0.000000591 0.000000148 36 1 -0.000000142 -0.000000223 -0.000000203 37 1 -0.000000137 -0.000000771 -0.000000297 38 1 -0.000000252 -0.000001260 -0.000000553 39 1 -0.000000431 -0.000000941 -0.000000744 40 1 -0.000000297 -0.000000450 -0.000000506 41 1 -0.000000045 0.000000333 -0.000000010 42 1 0.000000161 0.000001185 0.000000422 43 1 0.000000292 0.000001210 0.000000593 44 1 0.000000323 0.000000299 0.000000533 45 1 0.000000253 -0.000000068 0.000000275 46 1 -0.000000323 0.000000449 -0.000000358 47 1 -0.000000316 0.000000698 -0.000000312 48 1 -0.000000226 0.000000807 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001707 RMS 0.000000509 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 0.000000041 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= 2.82D-11 DEPred=-6.91D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00200 0.00314 0.00327 0.00411 0.00751 Eigenvalues --- 0.00949 0.00956 0.01103 0.01420 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02267 0.02282 0.02295 0.02404 Eigenvalues --- 0.02460 0.02501 0.03176 0.04570 0.04750 Eigenvalues --- 0.04852 0.05056 0.05486 0.05545 0.05595 Eigenvalues --- 0.05774 0.05950 0.06626 0.06719 0.07325 Eigenvalues --- 0.07427 0.08513 0.08625 0.09817 0.12760 Eigenvalues --- 0.15053 0.15486 0.15741 0.15913 0.15954 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16026 0.16053 0.16162 0.16965 0.18327 Eigenvalues --- 0.18985 0.19433 0.20789 0.21914 0.22126 Eigenvalues --- 0.22227 0.22936 0.23113 0.23512 0.23876 Eigenvalues --- 0.24339 0.24582 0.24849 0.24922 0.25041 Eigenvalues --- 0.25167 0.25360 0.25757 0.26345 0.26855 Eigenvalues --- 0.27578 0.28901 0.29564 0.29989 0.30763 Eigenvalues --- 0.32593 0.33386 0.34457 0.34505 0.34535 Eigenvalues --- 0.34656 0.34703 0.34799 0.35281 0.35362 Eigenvalues --- 0.35419 0.35443 0.35487 0.35496 0.35555 Eigenvalues --- 0.35672 0.35970 0.36019 0.36442 0.36921 Eigenvalues --- 0.39876 0.40866 0.41083 0.42037 0.42453 Eigenvalues --- 0.42979 0.44387 0.45499 0.45910 0.46756 Eigenvalues --- 0.46824 0.46982 0.47478 0.47727 0.47995 Eigenvalues --- 0.48088 0.48576 0.49102 0.51131 0.51693 Eigenvalues --- 0.52542 0.53976 0.54359 0.56665 0.59634 Eigenvalues --- 0.62859 0.67916 1.26500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.41723395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00162853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.510175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975538 6.693355 2 9 0 -1.999296 10.813156 2.800568 3 9 0 2.382588 9.366897 -0.039974 4 8 0 1.081470 8.427450 4.474814 5 7 0 1.112735 11.201108 5.092206 6 7 0 2.117570 10.929024 5.949321 7 7 0 2.699249 12.613254 4.557538 8 7 0 -0.488850 7.381094 6.490152 9 7 0 3.764185 4.213639 11.972956 10 6 0 3.042225 11.800587 5.589000 11 6 0 1.476806 12.202152 4.271307 12 6 0 -0.110674 10.433590 5.114460 13 6 0 -0.055621 9.193681 4.182002 14 6 0 -1.352213 8.341266 4.377542 15 6 0 -1.363545 7.116948 3.455196 16 6 0 -1.474795 7.893219 5.807162 17 6 0 -2.183721 7.277522 8.049446 18 6 0 -0.864190 7.032602 7.768892 19 6 0 2.979999 4.694082 11.262083 20 6 0 0.123379 6.438858 8.679763 21 6 0 -0.115000 6.362596 10.059538 22 6 0 0.815602 5.789113 10.909365 23 6 0 2.015266 5.284086 10.388635 24 6 0 2.268901 5.361940 9.013076 25 6 0 1.328609 5.934770 8.171811 26 6 0 0.066461 9.647614 2.732747 27 6 0 1.182917 9.292702 1.975274 28 6 0 1.296059 9.724343 0.662982 29 6 0 0.330570 10.509348 0.053106 30 6 0 -0.787962 10.870529 0.796543 31 6 0 -0.899102 10.438703 2.107757 32 1 0 3.996887 11.854822 6.095016 33 1 0 0.828099 12.596876 3.501692 34 1 0 0.904308 7.985732 5.327960 35 1 0 -2.211721 8.974577 4.140779 36 1 0 -2.733754 7.069968 8.956133 37 1 0 -1.028807 6.769968 10.479508 38 1 0 0.624065 5.736987 11.975676 39 1 0 3.197540 4.971278 8.610952 40 1 0 1.519705 5.989014 7.105931 41 1 0 1.957296 8.680195 2.419935 42 1 0 0.453403 10.828073 -0.975821 43 1 0 -1.575999 11.482668 0.371978 44 1 0 -0.940584 11.085170 4.835913 45 1 0 -0.253853 10.109020 6.146633 46 1 0 -0.481173 6.499093 3.637253 47 1 0 -2.256684 6.513204 3.635051 48 1 0 -1.363563 7.424957 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912922 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636074 4.240967 4.791532 0.000000 5 N 5.439574 3.884179 5.596082 2.841712 0.000000 6 N 5.924570 5.184270 6.195332 3.083107 1.348469 7 N 7.625234 5.329504 5.637041 4.488319 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371709 9 N 9.343263 12.684795 13.144405 9.009734 10.158722 10 C 7.206048 5.845280 6.167927 4.057588 2.080651 11 C 6.591864 4.021899 5.238918 3.800800 1.344810 12 C 4.083778 3.010823 5.824293 2.419701 1.444407 13 C 4.031166 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874956 2.437150 3.842578 15 C 3.712786 3.807186 5.595713 2.955526 5.048973 16 C 1.735019 4.223830 7.158221 2.931730 4.260118 17 C 1.713265 6.331306 9.521312 4.976123 5.916622 18 C 2.540814 6.345494 8.773192 4.072118 5.333791 19 C 8.183772 11.568650 12.244534 7.975555 9.159445 20 C 3.979954 7.629231 9.471603 4.749109 6.043874 21 C 4.695788 8.720705 10.828846 6.073245 7.042224 22 C 6.069737 9.945714 11.625146 6.959523 7.950931 23 C 6.759702 10.211076 11.205363 6.762100 7.992363 24 C 6.292600 9.302070 9.900017 5.603853 7.127820 25 C 4.977785 7.982722 8.962354 4.465683 6.104497 26 C 5.259929 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647007 3.655435 28 C 7.587694 4.076046 1.342557 4.032126 4.672523 29 C 7.833790 3.615124 2.350454 4.944658 5.146148 30 C 6.920199 2.342378 3.607361 4.795110 4.708997 31 C 5.599938 1.353007 4.065834 3.683851 3.679088 32 H 7.991425 6.920452 6.814237 4.782425 3.122707 33 H 6.776771 3.415757 5.039107 4.288971 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230737 35 H 2.842511 2.285096 6.224171 3.355001 4.112744 36 H 2.448122 7.241675 10.601075 6.039943 6.840448 37 H 4.419717 8.732430 11.359629 6.576996 7.296864 38 H 6.766780 10.808891 12.674562 7.981902 8.802135 39 H 7.118228 9.741416 9.737769 5.790554 7.452433 40 H 4.921528 7.361512 7.951014 3.613973 5.602377 41 H 6.555858 4.510989 2.589129 2.247994 3.769525 42 H 8.867518 4.503007 2.594726 5.988896 6.115131 43 H 7.361164 2.554501 4.507395 5.764526 5.439589 44 H 4.149062 2.310301 6.145747 3.358953 2.072498 45 H 3.492328 3.839079 6.765772 2.721349 2.042556 46 H 4.205332 4.649287 5.472424 2.619526 5.173622 47 H 3.462969 4.387732 6.570557 3.938630 5.954220 48 H 4.608684 3.469746 4.877628 3.355600 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435508 6.424521 0.000000 9 N 9.170164 11.255046 7.627727 0.000000 10 C 1.320773 1.357193 5.728218 9.941726 0.000000 11 C 2.201628 1.321097 5.659477 11.329777 2.085211 12 C 2.430539 3.599551 3.369462 10.036996 3.469098 13 C 3.295086 4.407246 2.966600 10.004535 4.286287 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733301 6.923209 3.169515 10.357368 6.774983 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020389 8.031615 2.305366 7.756217 7.336376 18 C 5.232956 7.358979 1.377499 6.858758 6.538018 19 C 8.236730 10.379934 6.482613 1.162374 9.093413 20 C 5.620827 7.858181 2.461103 5.390008 6.842559 21 C 6.536858 8.789922 3.730632 4.829830 7.715278 22 C 7.260567 9.511190 4.874981 3.508203 8.330783 23 C 7.182151 9.390752 5.085883 2.591264 8.158182 24 C 6.356250 8.521653 4.248213 3.509325 7.333383 25 C 5.523087 7.716461 2.867575 4.831462 6.634396 26 C 4.024352 4.365370 4.423073 11.339432 4.652810 27 C 4.398201 4.471400 5.180074 11.507105 4.775513 28 C 5.483751 5.048001 6.529367 12.820883 5.623659 29 C 6.175342 5.506992 7.203678 13.910732 6.298133 30 C 5.915797 5.416900 6.684520 13.782178 6.205077 31 C 4.909006 4.866028 5.359354 12.562636 5.432112 32 H 2.100039 2.150098 6.347615 9.643236 1.081838 33 H 3.230380 2.148553 6.153831 12.274428 3.145358 34 H 3.243618 5.022880 1.912372 8.158649 4.380861 35 H 5.082662 6.126278 3.320697 10.941708 6.139025 36 H 6.889744 8.921501 3.349247 7.712526 8.190133 37 H 6.907968 9.116585 4.071853 5.633647 8.111566 38 H 8.093501 10.325610 5.833750 3.490122 9.132600 39 H 6.614026 8.664771 4.888197 3.492589 7.469657 40 H 5.108706 7.194872 2.520191 5.646024 6.196251 41 H 4.188017 4.537488 4.923206 10.699308 4.577870 42 H 7.123008 6.232877 8.277093 14.912507 7.123528 43 H 6.712357 6.088915 7.445594 14.694865 6.974696 44 H 3.258276 3.957387 4.081758 10.967688 4.116032 45 H 2.516939 4.185358 2.759494 9.211199 3.746529 46 H 5.632353 6.953054 2.986137 9.629658 6.658039 47 H 6.632451 7.913461 3.468440 10.538479 7.736457 48 H 6.078368 6.931864 4.176266 11.318949 6.977378 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205954 4.782512 4.812234 3.912267 4.669647 18 C 6.666154 4.379556 4.264954 3.667700 4.343322 19 C 10.368301 8.960328 8.921263 8.914422 9.256573 20 C 7.381180 5.359482 5.277400 4.930075 5.474199 21 C 8.374836 6.405217 6.524109 6.142549 6.763523 22 C 9.253544 7.483987 7.589962 7.340137 7.878862 23 C 9.250475 7.671631 7.622060 7.537871 7.927693 24 C 8.360640 6.825190 6.589759 6.593711 6.867660 25 C 7.383494 5.626572 5.334339 5.232066 5.558030 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717935 3.581828 2.532475 3.619807 3.661768 28 C 4.380893 4.722033 3.806855 4.766991 4.654940 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108361 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211921 6.626286 7.625636 33 H 1.081173 2.856943 3.581273 4.861182 5.902124 34 H 4.384344 2.658529 1.921933 2.474184 3.066788 35 H 4.903011 2.737000 2.167596 1.093569 2.154114 36 H 8.125006 5.740466 5.871531 4.948570 5.669214 37 H 8.621397 6.561161 6.817629 6.309323 7.040838 38 H 10.093703 8.347108 8.552898 8.271613 8.857397 39 H 8.606915 7.280562 6.930176 7.069571 7.210355 40 H 6.829350 5.135985 4.615290 4.607072 4.786777 41 H 4.007822 3.822481 2.724038 3.860045 3.813593 42 H 5.519765 6.129056 5.434472 6.172759 6.058685 43 H 5.004203 5.073350 4.697584 5.095393 5.348914 44 H 2.722169 1.091281 2.188261 2.812214 4.222802 45 H 3.300490 1.091433 2.176445 2.731488 4.174654 46 H 6.063051 4.218965 2.781842 2.168027 1.092461 47 H 6.834318 4.707806 3.511237 2.170524 1.092955 48 H 5.862240 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750405 10.284734 6.757689 27 C 4.868813 7.231235 6.547114 10.517681 7.363234 28 C 6.123172 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983752 8.546845 12.902633 9.541018 30 C 5.868765 8.213552 7.959217 12.722953 9.089301 31 C 4.527307 6.851787 6.606905 11.482586 7.761153 32 H 6.761395 7.935451 7.048811 8.888692 7.142664 33 H 5.722141 7.618966 7.213458 11.283106 8.076524 34 H 2.428646 4.176598 3.161359 7.096286 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826118 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673442 3.406810 39 H 6.183016 5.881498 4.632037 2.674445 3.407197 40 H 3.778866 4.033093 2.685433 4.591613 2.151519 41 H 4.885885 7.127896 6.267909 9.752876 6.897267 42 H 7.638074 10.050686 9.623496 13.920339 10.611524 43 H 6.514262 8.774742 8.661646 13.617504 9.866469 44 H 3.378943 5.135208 5.003150 9.874849 6.123350 45 H 2.552589 3.919498 3.531088 8.120787 4.475393 46 H 2.763941 4.792918 4.183512 8.565968 5.078978 47 H 2.689583 4.480669 4.392888 9.428874 5.578472 48 H 3.434301 5.703892 5.399616 10.234309 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400911 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031571 9.072283 9.025011 7.915824 6.705345 27 C 8.696288 9.603542 9.356625 8.133935 7.049397 28 C 10.079072 10.986594 10.715478 9.471064 8.410972 29 C 10.840791 11.847962 11.703192 10.513515 9.372097 30 C 10.323633 11.430720 11.448783 10.353761 9.123385 31 C 8.969966 10.100851 10.180204 9.137462 7.875333 32 H 7.923988 8.372058 8.095465 7.325198 6.817610 33 H 9.097308 10.060785 10.115149 9.208450 8.151330 34 H 5.105036 5.998757 5.843248 4.725091 3.531850 35 H 6.800764 8.070044 8.397788 7.540981 6.166326 36 H 2.928439 4.248957 5.272061 5.286508 4.290295 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247982 9.040588 8.662395 7.387653 6.404427 42 H 11.918167 12.914331 12.740725 11.530512 10.411032 43 H 11.054342 12.213634 12.314748 11.265663 10.002666 44 H 7.090173 8.247376 8.557005 7.778486 6.542482 45 H 5.419022 6.518354 6.813477 6.092253 4.902030 46 H 6.434163 7.420869 7.299972 6.144550 4.914874 47 H 6.773738 7.929621 8.085245 7.122463 5.811291 48 H 7.826406 8.928558 8.928060 7.816287 6.534856 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623599 5.608489 6.429650 7.194223 7.206762 33 H 3.141578 3.656968 4.065551 4.061779 3.593015 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209195 37 H 8.336232 9.142095 10.511780 11.159781 10.518194 38 H 10.051650 10.628427 12.013644 12.845592 12.382249 39 H 8.137878 8.171023 9.453967 10.588978 10.571204 40 H 5.884047 6.111580 7.450791 8.461075 8.304389 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486749 5.711447 6.134564 5.430343 46 H 3.321327 3.651796 4.733612 5.439409 5.222375 47 H 4.004458 4.723486 5.636186 5.957631 5.403753 48 H 2.662977 3.187351 3.924475 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471038 0.000000 33 H 3.095802 4.161393 0.000000 34 H 4.431598 5.012212 4.960212 0.000000 35 H 2.828395 7.117701 4.771792 3.478053 0.000000 36 H 7.849495 8.739700 8.543093 5.218981 5.204583 37 H 9.141261 8.386723 9.278517 5.635021 6.814621 38 H 11.036395 9.131594 10.904500 7.023356 8.939199 39 H 9.432219 7.372385 9.479901 5.012373 8.078920 40 H 7.115624 6.447176 7.558617 2.743497 5.623989 41 H 3.368800 5.267296 4.217306 3.169806 4.519808 42 H 3.389592 7.975414 4.828787 6.929637 6.059533 43 H 2.135646 7.996795 4.100763 6.553033 4.571491 44 H 2.804011 5.153283 2.682096 3.640364 2.560001 45 H 4.103359 4.595572 3.788900 2.553412 3.023848 46 H 4.246710 7.401178 6.238230 2.643509 3.062083 47 H 4.425517 8.584373 6.822370 3.876358 2.513193 48 H 3.063950 7.871557 5.722851 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305974 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301103 4.958709 4.304702 0.000000 40 H 4.762733 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804686 10.087228 7.322770 5.421484 42 H 11.087156 12.242946 13.917240 11.564539 9.479884 43 H 9.721113 11.165623 13.133886 11.535405 9.225494 44 H 6.026070 7.104851 9.056898 8.291843 6.097278 45 H 4.824835 5.524819 7.339152 6.661934 4.586960 46 H 5.804352 6.869478 8.445807 6.372191 4.036758 47 H 5.371359 6.958463 8.858175 7.542260 5.155860 48 H 6.700583 8.106198 9.917873 8.081849 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490730 6.394838 6.057779 4.762346 4.402298 47 H 4.891828 6.871885 5.983858 4.906838 4.821749 48 H 3.550197 5.130728 4.544278 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829906353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2635 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3359 932. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000093 0.000000168 0.000000051 2 9 0.000000232 0.000000807 0.000000464 3 9 -0.000000016 0.000000760 0.000000095 4 8 -0.000000011 0.000000073 -0.000000248 5 7 0.000000202 0.000000036 0.000000362 6 7 0.000000493 -0.000000387 0.000000617 7 7 0.000000371 -0.000000185 0.000000663 8 7 -0.000000206 -0.000000020 -0.000000276 9 7 -0.000000482 -0.000001640 -0.000000940 10 6 0.000000424 -0.000000457 0.000000439 11 6 0.000000564 0.000000145 0.000000745 12 6 0.000000384 -0.000000011 0.000000310 13 6 0.000000149 0.000000447 0.000000169 14 6 -0.000000026 0.000000318 0.000000009 15 6 -0.000000255 0.000000605 -0.000000198 16 6 -0.000000002 0.000000200 -0.000000113 17 6 -0.000000088 -0.000000028 -0.000000288 18 6 -0.000000208 -0.000000417 0.000000023 19 6 -0.000000218 -0.000001580 -0.000000621 20 6 -0.000000220 -0.000000545 -0.000000368 21 6 -0.000000212 -0.000000761 -0.000000540 22 6 -0.000000218 -0.000001064 -0.000000549 23 6 -0.000000424 -0.000001098 -0.000000590 24 6 -0.000000421 -0.000000891 -0.000000781 25 6 -0.000000287 -0.000000658 -0.000000487 26 6 0.000000153 0.000000523 0.000000194 27 6 0.000000068 0.000000509 0.000000093 28 6 -0.000000031 0.000000773 0.000000244 29 6 0.000000196 0.000001011 0.000000349 30 6 0.000000233 0.000001008 0.000000459 31 6 0.000000106 0.000000856 0.000000344 32 1 0.000000459 -0.000000619 0.000000531 33 1 0.000000520 0.000000307 0.000000783 34 1 -0.000000132 -0.000000102 0.000000075 35 1 0.000000036 0.000000627 0.000000143 36 1 -0.000000061 -0.000000256 -0.000000183 37 1 -0.000000110 -0.000000722 -0.000000293 38 1 -0.000000209 -0.000001247 -0.000000505 39 1 -0.000000396 -0.000001010 -0.000000712 40 1 -0.000000326 -0.000000488 -0.000000511 41 1 -0.000000070 0.000000366 0.000000001 42 1 0.000000165 0.000001177 0.000000441 43 1 0.000000267 0.000001213 0.000000602 44 1 0.000000348 0.000000295 0.000000463 45 1 0.000000205 0.000000006 0.000000386 46 1 -0.000000311 0.000000471 -0.000000361 47 1 -0.000000328 0.000000680 -0.000000324 48 1 -0.000000216 0.000000805 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001640 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000048 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= -4.27D-11 DEPred=-1.51D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00202 0.00306 0.00329 0.00415 0.00765 Eigenvalues --- 0.00948 0.00965 0.01105 0.01419 0.01649 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02267 0.02281 0.02295 0.02408 Eigenvalues --- 0.02459 0.02500 0.03182 0.04569 0.04753 Eigenvalues --- 0.04895 0.05053 0.05488 0.05541 0.05597 Eigenvalues --- 0.05750 0.05966 0.06664 0.06725 0.07325 Eigenvalues --- 0.07432 0.08514 0.08630 0.09827 0.12752 Eigenvalues --- 0.14974 0.15483 0.15785 0.15911 0.15954 Eigenvalues --- 0.15969 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16026 0.16054 0.16162 0.16952 0.18382 Eigenvalues --- 0.19011 0.19424 0.20722 0.21934 0.22191 Eigenvalues --- 0.22262 0.22943 0.23102 0.23513 0.23873 Eigenvalues --- 0.24336 0.24591 0.24847 0.24922 0.25043 Eigenvalues --- 0.25162 0.25360 0.25756 0.26363 0.26833 Eigenvalues --- 0.27562 0.28899 0.29563 0.29969 0.30755 Eigenvalues --- 0.32561 0.33374 0.34458 0.34507 0.34538 Eigenvalues --- 0.34673 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35442 0.35488 0.35496 0.35554 Eigenvalues --- 0.35671 0.35971 0.36014 0.36446 0.36918 Eigenvalues --- 0.39871 0.40844 0.41141 0.42076 0.42454 Eigenvalues --- 0.42979 0.44421 0.45501 0.45901 0.46745 Eigenvalues --- 0.46820 0.46981 0.47475 0.47727 0.47995 Eigenvalues --- 0.48088 0.48575 0.49103 0.51184 0.51691 Eigenvalues --- 0.52578 0.53986 0.54367 0.56654 0.59627 Eigenvalues --- 0.62835 0.67919 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.10471555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01534443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -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 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.521066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975536 6.693352 2 9 0 -1.999296 10.813148 2.800568 3 9 0 2.382601 9.366915 -0.039968 4 8 0 1.081473 8.427445 4.474813 5 7 0 1.112728 11.201110 5.092207 6 7 0 2.117577 10.929019 5.949303 7 7 0 2.699221 12.613279 4.557541 8 7 0 -0.488849 7.381085 6.490149 9 7 0 3.764179 4.213631 11.972958 10 6 0 3.042219 11.800597 5.588984 11 6 0 1.476778 12.202172 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055618 9.193676 4.182002 14 6 0 -1.352209 8.341259 4.377539 15 6 0 -1.363536 7.116941 3.455192 16 6 0 -1.474793 7.893211 5.807158 17 6 0 -2.183719 7.277524 8.049445 18 6 0 -0.864189 7.032599 7.768891 19 6 0 2.979994 4.694075 11.262085 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114982 6.362636 10.059542 22 6 0 0.815618 5.789152 10.909370 23 6 0 2.015261 5.284081 10.388636 24 6 0 2.268879 5.361894 9.013071 25 6 0 1.328589 5.934725 8.171805 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292708 1.975278 28 6 0 1.296068 9.724354 0.662987 29 6 0 0.330578 10.509357 0.053111 30 6 0 -0.787957 10.870531 0.796547 31 6 0 -0.899099 10.438701 2.107758 32 1 0 3.996889 11.854831 6.094986 33 1 0 0.828057 12.596904 3.501723 34 1 0 0.904312 7.985727 5.327959 35 1 0 -2.211718 8.974567 4.140774 36 1 0 -2.733751 7.069971 8.956133 37 1 0 -1.028772 6.770044 10.479515 38 1 0 0.624096 5.737059 11.975687 39 1 0 3.197502 4.971198 8.610944 40 1 0 1.519670 5.988938 7.105921 41 1 0 1.957305 8.680203 2.419939 42 1 0 0.453412 10.828085 -0.975815 43 1 0 -1.575996 11.482669 0.371981 44 1 0 -0.940589 11.085157 4.835919 45 1 0 -0.253850 10.109010 6.146636 46 1 0 -0.481162 6.499088 3.637252 47 1 0 -2.256673 6.513194 3.635043 48 1 0 -1.363551 7.424950 2.406749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884175 5.596076 2.841719 0.000000 6 N 5.924575 5.184265 6.195303 3.083100 1.348469 7 N 7.625227 5.329492 5.637040 4.488336 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371713 9 N 9.343262 12.684794 13.144408 9.009735 10.158729 10 C 7.206050 5.845270 6.167901 4.057592 2.080651 11 C 6.591851 4.021889 5.238932 3.800821 1.344810 12 C 4.083770 3.010825 5.824291 2.419702 1.444407 13 C 4.031164 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712792 3.807187 5.595718 2.955523 5.048974 16 C 1.735020 4.223827 7.158223 2.931730 4.260119 17 C 1.713265 6.331300 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773195 4.072118 5.333790 19 C 8.183771 11.568649 12.244537 7.975556 9.159452 20 C 3.979953 7.629227 9.471605 4.749109 6.043875 21 C 4.695788 8.720688 10.828837 6.073232 7.042195 22 C 6.069738 9.945700 11.625138 6.959512 7.950909 23 C 6.759701 10.211073 11.205366 6.762100 7.992368 24 C 6.292598 9.302079 9.900032 5.603867 7.127854 25 C 4.977782 7.982732 8.962370 4.465699 6.104533 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920196 2.342378 3.607361 4.795110 4.708990 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991432 6.920442 6.814199 4.782424 3.122707 33 H 6.776751 3.415746 5.039148 4.288999 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601077 6.039942 6.840441 37 H 4.419719 8.732401 11.359609 6.576972 7.296811 38 H 6.766781 10.808870 12.674547 7.981884 8.802096 39 H 7.118225 9.741435 9.737795 5.790579 7.452489 40 H 4.921524 7.361534 7.951043 3.614009 5.602443 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115124 43 H 7.361160 2.554501 4.507395 5.764526 5.439582 44 H 4.149047 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839083 6.765770 2.721349 2.042557 46 H 4.205337 4.649288 5.472432 2.619522 5.173624 47 H 3.462978 4.387732 6.570562 3.938628 5.954221 48 H 4.608689 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435516 6.424533 0.000000 9 N 9.170177 11.255071 7.627726 0.000000 10 C 1.320773 1.357193 5.728230 9.941750 0.000000 11 C 2.201628 1.321097 5.659485 11.329793 2.085210 12 C 2.430540 3.599550 3.369460 10.036993 3.469098 13 C 3.295079 4.407250 2.966600 10.004533 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722379 15 C 5.733295 6.923215 3.169513 10.357365 6.774981 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020395 8.031612 2.305366 7.756216 7.336381 18 C 5.232964 7.358984 1.377499 6.858757 6.538029 19 C 8.236743 10.379958 6.482612 1.162374 9.093437 20 C 5.620836 7.858192 2.461103 5.390008 6.842573 21 C 6.536837 8.789897 3.730628 4.829831 7.715259 22 C 7.260551 9.511173 4.874978 3.508204 8.330770 23 C 7.182163 9.390773 5.085882 2.591265 8.158203 24 C 6.356292 8.521710 4.248216 3.509325 7.333439 25 C 5.523132 7.716516 2.867579 4.831462 6.634451 26 C 4.024336 4.365368 4.423074 11.339432 4.652797 27 C 4.398177 4.471401 5.180076 11.507107 4.775495 28 C 5.483725 5.047998 6.529369 12.820885 5.623635 29 C 6.175319 5.506982 7.203679 13.910734 6.298109 30 C 5.915780 5.416887 6.684520 13.782178 6.205056 31 C 4.908993 4.866018 5.359353 12.562636 5.432097 32 H 2.100039 2.150098 6.347629 9.643269 1.081838 33 H 3.230380 2.148552 6.153836 12.274441 3.145358 34 H 3.243617 5.022896 1.912374 8.158649 4.380869 35 H 5.082663 6.126275 3.320696 10.941708 6.139024 36 H 6.889751 8.921495 3.349247 7.712523 8.190137 37 H 6.907923 9.116529 4.071846 5.633649 8.111518 38 H 8.093468 10.325571 5.833746 3.490123 9.132567 39 H 6.614091 8.664858 4.888202 3.492588 7.469742 40 H 5.108782 7.194961 2.520198 5.646024 6.196340 41 H 4.187991 4.537496 4.923209 10.699310 4.577853 42 H 7.122984 6.232865 8.277094 14.912508 7.123502 43 H 6.712342 6.088898 7.445593 14.694865 6.974676 44 H 3.258280 3.957382 4.081751 10.967682 4.116032 45 H 2.516947 4.185358 2.759492 9.211193 3.746534 46 H 5.632345 6.953064 2.986135 9.629654 6.658038 47 H 6.632449 7.913465 3.468439 10.538476 7.736457 48 H 6.078358 6.931867 4.176264 11.318946 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377464 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519205 1.503191 2.479257 17 C 7.205944 4.782502 4.812231 3.912268 4.669652 18 C 6.666154 4.379549 4.264951 3.667700 4.343324 19 C 10.368315 8.960324 8.921262 8.914421 9.256571 20 C 7.381183 5.359475 5.277397 4.930074 5.474199 21 C 8.374807 6.405187 6.524093 6.142544 6.763528 22 C 9.253522 7.483962 7.589949 7.340133 7.878865 23 C 9.250486 7.671627 7.622059 7.537870 7.927691 24 C 8.360683 6.825206 6.589770 6.593713 6.867653 25 C 7.383538 5.626591 5.334353 5.232069 5.558022 26 C 3.298781 2.514297 1.523581 2.534667 2.995185 27 C 3.717949 3.581827 2.532475 3.619809 3.661771 28 C 4.380904 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081116 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635636 31 C 3.665464 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856941 3.581288 4.861186 5.902138 34 H 4.384360 2.658529 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124993 5.740455 5.871528 4.948571 5.669219 37 H 8.621338 6.561111 6.817601 6.309314 7.040846 38 H 10.093661 8.347071 8.552878 8.271607 8.857403 39 H 8.606986 7.280594 6.930197 7.069576 7.210344 40 H 6.829427 5.136028 4.615320 4.607078 4.786762 41 H 4.007841 3.822479 2.724038 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004195 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174656 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707806 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284734 6.757687 27 C 4.868815 7.231236 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213549 7.959216 12.722953 9.089300 31 C 4.527306 6.851783 6.606903 11.482586 7.761151 32 H 6.761403 7.935462 7.048826 8.888723 7.142684 33 H 5.722139 7.618949 7.213453 11.283118 8.076523 34 H 2.428648 4.176598 3.161360 7.096285 3.773228 35 H 2.118779 4.261274 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267912 9.752879 6.897269 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774738 8.661643 13.617504 9.866466 44 H 3.378934 5.135192 5.003138 9.874842 6.123339 45 H 2.552589 3.919488 3.531080 8.120780 4.475384 46 H 2.763942 4.792923 4.183514 8.565965 5.078978 47 H 2.689585 4.480677 4.392891 9.428873 5.578474 48 H 3.434301 5.703896 5.399617 10.234306 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025011 7.915837 6.705358 27 C 8.696276 9.603532 9.356627 8.133949 7.049413 28 C 10.079061 10.986584 10.715480 9.471079 8.410987 29 C 10.840778 11.847952 11.703193 10.513528 9.372111 30 C 10.323619 11.430707 11.448783 10.353773 9.123398 31 C 8.969951 10.100838 10.180203 9.137472 7.875345 32 H 7.923975 8.372051 8.095494 7.325262 6.817672 33 H 9.097275 10.060760 10.115157 9.208491 8.151370 34 H 5.105023 5.998746 5.843248 4.725102 3.531866 35 H 6.800758 8.070039 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272057 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247971 9.040579 8.662398 7.387669 6.404444 42 H 11.918155 12.914321 12.740726 11.530526 10.411045 43 H 11.054327 12.213621 12.314747 11.265673 10.002677 44 H 7.090139 8.247348 8.556997 7.778498 6.542496 45 H 5.418988 6.518326 6.813469 6.092267 4.902048 46 H 6.434168 7.420873 7.299970 6.144540 4.914863 47 H 6.773751 7.929631 8.085243 7.122451 5.811277 48 H 7.826409 8.928560 8.928057 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608463 6.429618 7.194191 7.206737 33 H 3.141601 3.657004 4.065587 4.061805 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209192 37 H 8.336206 9.142072 10.511758 11.159757 10.518168 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137901 8.171048 9.453992 10.589001 10.571226 40 H 5.884075 6.111611 7.450820 8.461101 8.304414 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486748 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012218 4.960233 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849492 8.739711 8.543071 5.218980 5.204584 37 H 9.141234 8.386681 9.278453 5.635000 6.814611 38 H 11.036375 9.131565 10.904455 7.023340 8.939192 39 H 9.432240 7.372480 9.479969 5.012394 8.078926 40 H 7.115649 6.447270 7.558689 2.743533 5.623996 41 H 3.368800 5.267270 4.217345 3.169807 4.519809 42 H 3.389592 7.975379 4.828812 6.929638 6.059532 43 H 2.135645 7.996771 4.100765 6.553034 4.571489 44 H 2.804012 5.153284 2.682083 3.640362 2.559997 45 H 4.103362 4.595578 3.788893 2.553410 3.023854 46 H 4.246713 7.401174 6.238251 2.643506 3.062083 47 H 4.425518 8.584372 6.822379 3.876357 2.513193 48 H 3.063952 7.871547 5.722868 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305993 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804665 10.087213 7.322797 5.421518 42 H 11.087156 12.242923 13.917222 11.564562 9.479910 43 H 9.721109 11.165595 13.133865 11.535426 9.225517 44 H 6.026053 7.104798 9.056858 8.291870 6.097313 45 H 4.824825 5.524765 7.339112 6.661963 4.587002 46 H 5.804357 6.869487 8.445814 6.372176 4.036737 47 H 5.371369 6.958485 8.858191 7.542239 5.155832 48 H 6.700589 8.106203 9.917877 8.081840 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762342 4.402297 47 H 4.891832 6.871889 5.983859 4.906835 4.821752 48 H 3.550199 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828839523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000027 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1280 220. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000076 0.000000255 -0.000000057 2 9 0.000000286 0.000000809 0.000000478 3 9 0.000000008 0.000000731 0.000000091 4 8 -0.000000029 0.000000094 0.000000011 5 7 0.000000553 -0.000000165 0.000000617 6 7 0.000000128 -0.000000129 0.000000263 7 7 0.000000779 -0.000000048 0.000000662 8 7 -0.000000214 -0.000000058 -0.000000183 9 7 -0.000000487 -0.000001659 -0.000000931 10 6 0.000000436 -0.000000529 0.000000651 11 6 0.000000238 -0.000000069 0.000000684 12 6 0.000000273 0.000000216 0.000000368 13 6 -0.000000012 0.000000280 0.000000082 14 6 -0.000000071 0.000000445 -0.000000007 15 6 -0.000000236 0.000000619 -0.000000223 16 6 0.000000026 0.000000110 0.000000049 17 6 -0.000000125 -0.000000178 -0.000000099 18 6 -0.000000007 -0.000000196 -0.000000493 19 6 -0.000000208 -0.000001535 -0.000000609 20 6 -0.000000203 -0.000000584 -0.000000415 21 6 -0.000000191 -0.000000811 -0.000000366 22 6 -0.000000381 -0.000001047 -0.000000477 23 6 -0.000000355 -0.000001129 -0.000000742 24 6 -0.000000315 -0.000000907 -0.000000707 25 6 -0.000000340 -0.000000590 -0.000000527 26 6 0.000000060 0.000000545 0.000000208 27 6 -0.000000036 0.000000548 0.000000182 28 6 0.000000073 0.000000754 0.000000198 29 6 0.000000134 0.000001013 0.000000354 30 6 0.000000172 0.000001032 0.000000510 31 6 0.000000222 0.000000747 0.000000421 32 1 0.000000500 -0.000000598 0.000000534 33 1 0.000000505 0.000000325 0.000000696 34 1 -0.000000062 -0.000000067 -0.000000122 35 1 0.000000035 0.000000587 0.000000146 36 1 -0.000000172 -0.000000228 -0.000000180 37 1 -0.000000130 -0.000000789 -0.000000286 38 1 -0.000000233 -0.000001285 -0.000000508 39 1 -0.000000384 -0.000000963 -0.000000729 40 1 -0.000000285 -0.000000457 -0.000000467 41 1 -0.000000047 0.000000339 -0.000000019 42 1 0.000000161 0.000001188 0.000000411 43 1 0.000000290 0.000001212 0.000000586 44 1 0.000000335 0.000000289 0.000000543 45 1 0.000000257 -0.000000065 0.000000235 46 1 -0.000000331 0.000000451 -0.000000360 47 1 -0.000000314 0.000000696 -0.000000314 48 1 -0.000000227 0.000000797 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000511 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 0.000000052 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= 1.68D-11 DEPred=-1.52D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00202 0.00322 0.00342 0.00426 0.00751 Eigenvalues --- 0.00949 0.00956 0.01107 0.01424 0.01651 Eigenvalues --- 0.01807 0.01920 0.02053 0.02070 0.02079 Eigenvalues --- 0.02139 0.02149 0.02171 0.02187 0.02194 Eigenvalues --- 0.02203 0.02211 0.02217 0.02236 0.02242 Eigenvalues --- 0.02260 0.02267 0.02283 0.02294 0.02404 Eigenvalues --- 0.02461 0.02501 0.03175 0.04569 0.04750 Eigenvalues --- 0.04850 0.05052 0.05485 0.05541 0.05593 Eigenvalues --- 0.05793 0.05946 0.06637 0.06719 0.07324 Eigenvalues --- 0.07424 0.08513 0.08633 0.09817 0.12757 Eigenvalues --- 0.14970 0.15482 0.15747 0.15912 0.15956 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16015 Eigenvalues --- 0.16026 0.16053 0.16162 0.16956 0.18270 Eigenvalues --- 0.18989 0.19432 0.20779 0.21894 0.22105 Eigenvalues --- 0.22206 0.22936 0.23100 0.23518 0.23874 Eigenvalues --- 0.24334 0.24563 0.24846 0.24923 0.25042 Eigenvalues --- 0.25164 0.25363 0.25757 0.26347 0.26862 Eigenvalues --- 0.27571 0.28902 0.29564 0.29971 0.30758 Eigenvalues --- 0.32556 0.33369 0.34457 0.34503 0.34535 Eigenvalues --- 0.34651 0.34705 0.34799 0.35274 0.35361 Eigenvalues --- 0.35419 0.35442 0.35488 0.35495 0.35553 Eigenvalues --- 0.35671 0.35970 0.36015 0.36439 0.36892 Eigenvalues --- 0.39846 0.40846 0.41178 0.42098 0.42449 Eigenvalues --- 0.42981 0.44360 0.45503 0.45814 0.46736 Eigenvalues --- 0.46818 0.46979 0.47449 0.47718 0.47980 Eigenvalues --- 0.48088 0.48562 0.49090 0.51075 0.51685 Eigenvalues --- 0.52564 0.53964 0.54358 0.56632 0.59634 Eigenvalues --- 0.62890 0.67869 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.31202393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01578765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 -0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 -0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 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-0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12632 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000029 0.000004 NO Predicted change in Energy=-2.091821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975540 6.693356 2 9 0 -1.999295 10.813156 2.800568 3 9 0 2.382587 9.366894 -0.039976 4 8 0 1.081470 8.427452 4.474814 5 7 0 1.112736 11.201109 5.092205 6 7 0 2.117569 10.929027 5.949322 7 7 0 2.699251 12.613254 4.557536 8 7 0 -0.488849 7.381096 6.490153 9 7 0 3.764184 4.213634 11.972957 10 6 0 3.042225 11.800589 5.589000 11 6 0 1.476808 12.202152 4.271304 12 6 0 -0.110674 10.433592 5.114459 13 6 0 -0.055621 9.193682 4.182002 14 6 0 -1.352213 8.341268 4.377543 15 6 0 -1.363545 7.116949 3.455198 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183720 7.277524 8.049447 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979998 4.694078 11.262083 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.115002 6.362589 10.059538 22 6 0 0.815598 5.789105 10.909364 23 6 0 2.015265 5.284083 10.388635 24 6 0 2.268904 5.361945 9.013078 25 6 0 1.328612 5.934775 8.171813 26 6 0 0.066461 9.647614 2.732747 27 6 0 1.182917 9.292701 1.975274 28 6 0 1.296058 9.724341 0.662980 29 6 0 0.330569 10.509345 0.053105 30 6 0 -0.787963 10.870527 0.796542 31 6 0 -0.899102 10.438702 2.107756 32 1 0 3.996887 11.854824 6.095017 33 1 0 0.828103 12.596874 3.501688 34 1 0 0.904309 7.985734 5.327960 35 1 0 -2.211721 8.974578 4.140781 36 1 0 -2.733754 7.069970 8.956134 37 1 0 -1.028813 6.769956 10.479507 38 1 0 0.624059 5.736974 11.975675 39 1 0 3.197545 4.971287 8.610953 40 1 0 1.519710 5.989025 7.105933 41 1 0 1.957295 8.680194 2.419935 42 1 0 0.453401 10.828069 -0.975823 43 1 0 -1.576001 11.482666 0.371976 44 1 0 -0.940583 11.085172 4.835911 45 1 0 -0.253853 10.109023 6.146632 46 1 0 -0.481173 6.499094 3.637255 47 1 0 -2.256684 6.513205 3.635053 48 1 0 -1.363564 7.424957 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912922 0.000000 3 F 8.709833 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439574 3.884179 5.596083 2.841711 0.000000 6 N 5.924569 5.184270 6.195335 3.083107 1.348469 7 N 7.625235 5.329505 5.637042 4.488318 2.190217 8 N 2.553774 5.260564 7.404804 2.760861 4.371709 9 N 9.343263 12.684798 13.144407 9.009737 10.158727 10 C 7.206047 5.845281 6.167930 4.057588 2.080651 11 C 6.591865 4.021900 5.238918 3.800799 1.344810 12 C 4.083779 3.010823 5.824293 2.419700 1.444407 13 C 4.031166 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002632 5.874956 2.437150 3.842578 15 C 3.712785 3.807186 5.595712 2.955526 5.048973 16 C 1.735019 4.223830 7.158221 2.931730 4.260117 17 C 1.713265 6.331307 9.521312 4.976123 5.916623 18 C 2.540814 6.345495 8.773192 4.072119 5.333792 19 C 8.183773 11.568653 12.244535 7.975557 9.159450 20 C 3.979954 7.629232 9.471603 4.749110 6.043877 21 C 4.695787 8.720708 10.828849 6.073248 7.042231 22 C 6.069737 9.945718 11.625148 6.959526 7.950939 23 C 6.759703 10.211078 11.205364 6.762102 7.992367 24 C 6.292600 9.302070 9.900016 5.603853 7.127819 25 C 4.977785 7.982721 8.962353 4.465682 6.104495 26 C 5.259929 2.372855 3.623704 2.356658 3.012488 27 C 6.418205 3.622067 2.346475 2.647007 3.655435 28 C 7.587693 4.076046 1.342557 4.032126 4.672524 29 C 7.833790 3.615124 2.350454 4.944658 5.146149 30 C 6.920198 2.342378 3.607361 4.795110 4.708998 31 C 5.599938 1.353007 4.065834 3.683851 3.679089 32 H 7.991424 6.920453 6.814242 4.782425 3.122707 33 H 6.776773 3.415758 5.039104 4.288969 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230737 35 H 2.842510 2.285096 6.224171 3.355001 4.112745 36 H 2.448122 7.241676 10.601075 6.039943 6.840449 37 H 4.419717 8.732435 11.359633 6.577000 7.296875 38 H 6.766780 10.808895 12.674566 7.981906 8.802145 39 H 7.118228 9.741415 9.737766 5.790553 7.452430 40 H 4.921529 7.361509 7.951010 3.613968 5.602370 41 H 6.555858 4.510988 2.589129 2.247994 3.769525 42 H 8.867518 4.503007 2.594726 5.988896 6.115133 43 H 7.361163 2.554501 4.507395 5.764526 5.439590 44 H 4.149064 2.310300 6.145747 3.358953 2.072498 45 H 3.492328 3.839078 6.765773 2.721349 2.042556 46 H 4.205331 4.649287 5.472424 2.619527 5.173623 47 H 3.462967 4.387732 6.570556 3.938631 5.954219 48 H 4.608683 3.469746 4.877628 3.355601 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435508 6.424521 0.000000 9 N 9.170170 11.255050 7.627728 0.000000 10 C 1.320773 1.357193 5.728218 9.941731 0.000000 11 C 2.201628 1.321097 5.659478 11.329782 2.085211 12 C 2.430539 3.599551 3.369464 10.037001 3.469098 13 C 3.295087 4.407246 2.966601 10.004537 4.286287 14 C 4.605037 5.890384 2.475974 10.045157 5.722378 15 C 5.733302 6.923209 3.169515 10.357367 6.774984 16 C 4.705464 6.423622 1.304161 8.888377 5.976502 17 C 6.020389 8.031617 2.305366 7.756217 7.336376 18 C 5.232957 7.358980 1.377499 6.858759 6.538019 19 C 8.236735 10.379938 6.482614 1.162374 9.093417 20 C 5.620829 7.858183 2.461103 5.390009 6.842561 21 C 6.536865 8.789929 3.730633 4.829831 7.715285 22 C 7.260574 9.511197 4.874981 3.508204 8.330791 23 C 7.182155 9.390756 5.085883 2.591265 8.158185 24 C 6.356249 8.521651 4.248213 3.509325 7.333381 25 C 5.523085 7.716458 2.867575 4.831463 6.634392 26 C 4.024353 4.365370 4.423074 11.339434 4.652812 27 C 4.398204 4.471400 5.180074 11.507107 4.775516 28 C 5.483754 5.048003 6.529367 12.820885 5.623662 29 C 6.175344 5.506995 7.203678 13.910735 6.298137 30 C 5.915799 5.416902 6.684520 13.782180 6.205079 31 C 4.909007 4.866029 5.359354 12.562639 5.432113 32 H 2.100039 2.150099 6.347614 9.643242 1.081838 33 H 3.230380 2.148553 6.153831 12.274432 3.145359 34 H 3.243618 5.022879 1.912372 8.158652 4.380861 35 H 5.082661 6.126279 3.320697 10.941709 6.139025 36 H 6.889744 8.921502 3.349247 7.712526 8.190133 37 H 6.907978 9.116596 4.071854 5.633648 8.111576 38 H 8.093511 10.325621 5.833751 3.490123 9.132611 39 H 6.614022 8.664765 4.888197 3.492590 7.469651 40 H 5.108698 7.194863 2.520189 5.646024 6.196242 41 H 4.188020 4.537488 4.923206 10.699310 4.577872 42 H 7.123011 6.232880 8.277093 14.912509 7.123532 43 H 6.712359 6.088917 7.445594 14.694868 6.974698 44 H 3.258276 3.957387 4.081760 10.967693 4.116032 45 H 2.516939 4.185358 2.759496 9.211204 3.746529 46 H 5.632354 6.953054 2.986137 9.629657 6.658039 47 H 6.632451 7.913461 3.468439 10.538477 7.736457 48 H 6.078369 6.931865 4.176266 11.318949 6.977379 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881575 3.914454 2.559635 1.532908 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205956 4.782514 4.812235 3.912267 4.669646 18 C 6.666156 4.379558 4.264954 3.667700 4.343321 19 C 10.368305 8.960333 8.921266 8.914423 9.256573 20 C 7.381182 5.359485 5.277401 4.930075 5.474198 21 C 8.374843 6.405223 6.524112 6.142550 6.763521 22 C 9.253551 7.483994 7.589965 7.340138 7.878860 23 C 9.250478 7.671635 7.622062 7.537872 7.927693 24 C 8.360638 6.825190 6.589759 6.593711 6.867660 25 C 7.383491 5.626572 5.334338 5.232065 5.558030 26 C 3.298773 2.514298 1.523581 2.534666 2.995183 27 C 3.717935 3.581828 2.532475 3.619807 3.661767 28 C 4.380893 4.722033 3.806855 4.766991 4.654939 29 C 4.687501 5.081116 4.350621 5.121824 5.094370 30 C 4.356190 4.392498 3.848307 4.420305 4.635632 31 C 3.665467 3.108361 2.562037 3.123536 3.614602 32 H 3.130074 4.455721 5.211921 6.626286 7.625637 33 H 1.081173 2.856943 3.581272 4.861181 5.902124 34 H 4.384342 2.658530 1.921932 2.474184 3.066788 35 H 4.903012 2.737000 2.167596 1.093569 2.154114 36 H 8.125008 5.740467 5.871532 4.948570 5.669213 37 H 8.621408 6.561170 6.817634 6.309324 7.040836 38 H 10.093713 8.347116 8.552903 8.271615 8.857395 39 H 8.606910 7.280561 6.930175 7.069570 7.210355 40 H 6.829342 5.135981 4.615287 4.607071 4.786778 41 H 4.007821 3.822481 2.724038 3.860045 3.813592 42 H 5.519766 6.129056 5.434472 6.172759 6.058684 43 H 5.004204 5.073350 4.697584 5.095393 5.348913 44 H 2.722169 1.091281 2.188261 2.812215 4.222802 45 H 3.300490 1.091433 2.176445 2.731488 4.174654 46 H 6.063051 4.218966 2.781843 2.168027 1.092461 47 H 6.834318 4.707806 3.511237 2.170524 1.092955 48 H 5.862240 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227636 0.000000 21 C 4.719593 3.026080 2.501450 3.716056 1.402290 22 C 5.975421 4.403456 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798746 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750406 10.284736 6.757690 27 C 4.868813 7.231235 6.547115 10.517683 7.363235 28 C 6.123171 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213552 7.959218 12.722956 9.089302 31 C 4.527307 6.851787 6.606906 11.482589 7.761154 32 H 6.761394 7.935451 7.048811 8.888696 7.142665 33 H 5.722141 7.618969 7.213460 11.283111 8.076526 34 H 2.428646 4.176598 3.161360 7.096288 3.773230 35 H 2.118779 4.261273 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737997 2.728280 4.581731 2.162464 38 H 6.863318 5.066773 4.646564 2.673443 3.406810 39 H 6.183016 5.881499 4.632037 2.674446 3.407197 40 H 3.778865 4.033094 2.685433 4.591613 2.151519 41 H 4.885885 7.127896 6.267909 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774742 8.661646 13.617506 9.866470 44 H 3.378944 5.135211 5.003153 9.874853 6.123353 45 H 2.552589 3.919500 3.531090 8.120792 4.475396 46 H 2.763941 4.792917 4.183511 8.565967 5.078977 47 H 2.689583 4.480667 4.392886 9.428873 5.578471 48 H 3.434300 5.703891 5.399616 10.234309 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410295 1.401930 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031574 9.072286 9.025013 7.915824 6.705344 27 C 8.696291 9.603545 9.356627 8.133935 7.049396 28 C 10.079075 10.986596 10.715479 9.471064 8.410970 29 C 10.840794 11.847965 11.703194 10.513514 9.372096 30 C 10.323636 11.430723 11.448785 10.353761 9.123384 31 C 8.969969 10.100855 10.180206 9.137461 7.875332 32 H 7.923995 8.372066 8.095469 7.325195 6.817606 33 H 9.097316 10.060793 10.115153 9.208449 8.151327 34 H 5.105038 5.998760 5.843250 4.725090 3.531850 35 H 6.800764 8.070045 8.397788 7.540981 6.166326 36 H 2.928437 4.248956 5.272061 5.286508 4.290296 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247984 9.040591 8.662397 7.387653 6.404426 42 H 11.918170 12.914334 12.740726 11.530512 10.411031 43 H 11.054345 12.213637 12.314750 11.265662 10.002665 44 H 7.090180 8.247383 8.557010 7.778487 6.542482 45 H 5.419029 6.518361 6.813481 6.092254 4.902030 46 H 6.434161 7.420867 7.299971 6.144550 4.914874 47 H 6.773735 7.929618 8.085243 7.122464 5.811292 48 H 7.826405 8.928557 8.928059 7.816287 6.534856 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395975 2.380268 2.723310 2.395553 1.384957 32 H 5.623601 5.608493 6.429655 7.194227 7.206765 33 H 3.141577 3.656965 4.065549 4.061778 3.593015 34 H 3.193582 3.609195 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294930 8.307421 9.594866 10.024136 9.209195 37 H 8.336237 9.142099 10.511784 11.159785 10.518199 38 H 10.051654 10.628431 12.013648 12.845596 12.382253 39 H 8.137876 8.171021 9.453965 10.588976 10.571202 40 H 5.884043 6.111577 7.450788 8.461072 8.304386 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926233 4.982232 4.047946 45 H 3.459785 4.486749 5.711448 6.134564 5.430343 46 H 3.321327 3.651796 4.733611 5.439409 5.222374 47 H 4.004457 4.723486 5.636185 5.957630 5.403752 48 H 2.662977 3.187351 3.924475 4.233580 3.846563 31 32 33 34 35 31 C 0.000000 32 H 6.471040 0.000000 33 H 3.095802 4.161393 0.000000 34 H 4.431598 5.012212 4.960211 0.000000 35 H 2.828395 7.117701 4.771792 3.478052 0.000000 36 H 7.849496 8.739699 8.543096 5.218981 5.204582 37 H 9.141266 8.386733 9.278528 5.635025 6.814623 38 H 11.036399 9.131605 10.904510 7.023360 8.939200 39 H 9.432217 7.372379 9.479896 5.012372 8.078919 40 H 7.115621 6.447166 7.558609 2.743493 5.623987 41 H 3.368800 5.267299 4.217303 3.169806 4.519809 42 H 3.389592 7.975419 4.828786 6.929637 6.059533 43 H 2.135646 7.996798 4.100764 6.553033 4.571491 44 H 2.804010 5.153282 2.682097 3.640364 2.560002 45 H 4.103359 4.595571 3.788900 2.553412 3.023847 46 H 4.246710 7.401180 6.238229 2.643509 3.062083 47 H 4.425516 8.584373 6.822370 3.876358 2.513193 48 H 3.063949 7.871559 5.722850 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305971 0.000000 38 H 4.708441 2.457144 0.000000 39 H 6.301104 4.958710 4.304702 0.000000 40 H 4.762735 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804690 10.087232 7.322768 5.421481 42 H 11.087156 12.242950 13.917244 11.564537 9.479881 43 H 9.721113 11.165627 13.133890 11.535404 9.225491 44 H 6.026073 7.104861 9.056907 8.291842 6.097275 45 H 4.824837 5.524829 7.339161 6.661933 4.586956 46 H 5.804351 6.869475 8.445805 6.372192 4.036760 47 H 5.371357 6.958458 8.858171 7.542261 5.155863 48 H 6.700582 8.106197 9.917872 8.081849 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982102 4.526419 0.000000 45 H 4.562784 7.193511 6.081251 1.772697 0.000000 46 H 3.490730 6.394837 6.057779 4.762347 4.402298 47 H 4.891827 6.871884 5.983857 4.906839 4.821749 48 H 3.550197 5.130727 4.544277 4.413263 4.735224 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828452821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000034 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000047 0.000000121 0.000000100 2 9 0.000000220 0.000000810 0.000000462 3 9 -0.000000035 0.000000767 0.000000107 4 8 0.000000027 0.000000089 -0.000000334 5 7 0.000000089 0.000000032 0.000000370 6 7 0.000000549 -0.000000423 0.000000669 7 7 0.000000326 -0.000000233 0.000000715 8 7 -0.000000138 -0.000000063 -0.000000297 9 7 -0.000000461 -0.000001645 -0.000000926 10 6 0.000000443 -0.000000386 0.000000359 11 6 0.000000672 0.000000176 0.000000729 12 6 0.000000409 -0.000000020 0.000000277 13 6 0.000000171 0.000000473 0.000000183 14 6 -0.000000011 0.000000281 -0.000000015 15 6 -0.000000269 0.000000613 -0.000000176 16 6 -0.000000134 0.000000255 -0.000000170 17 6 -0.000000090 -0.000000001 -0.000000336 18 6 -0.000000272 -0.000000427 0.000000161 19 6 -0.000000335 -0.000001518 -0.000000720 20 6 -0.000000209 -0.000000543 -0.000000375 21 6 -0.000000192 -0.000000772 -0.000000565 22 6 -0.000000138 -0.000001096 -0.000000577 23 6 -0.000000419 -0.000001097 -0.000000573 24 6 -0.000000432 -0.000000901 -0.000000702 25 6 -0.000000294 -0.000000658 -0.000000446 26 6 0.000000161 0.000000518 0.000000203 27 6 0.000000108 0.000000490 0.000000063 28 6 -0.000000049 0.000000789 0.000000217 29 6 0.000000220 0.000001002 0.000000369 30 6 0.000000245 0.000001002 0.000000459 31 6 0.000000048 0.000000894 0.000000291 32 1 0.000000437 -0.000000628 0.000000523 33 1 0.000000513 0.000000307 0.000000791 34 1 -0.000000138 -0.000000150 0.000000173 35 1 0.000000037 0.000000645 0.000000148 36 1 -0.000000042 -0.000000253 -0.000000212 37 1 -0.000000103 -0.000000718 -0.000000286 38 1 -0.000000200 -0.000001241 -0.000000520 39 1 -0.000000408 -0.000001009 -0.000000703 40 1 -0.000000317 -0.000000496 -0.000000533 41 1 -0.000000072 0.000000363 0.000000014 42 1 0.000000165 0.000001174 0.000000452 43 1 0.000000269 0.000001211 0.000000605 44 1 0.000000337 0.000000297 0.000000464 45 1 0.000000196 0.000000003 0.000000418 46 1 -0.000000296 0.000000473 -0.000000358 47 1 -0.000000326 0.000000679 -0.000000325 48 1 -0.000000214 0.000000814 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001645 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000060 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -2.05D-11 DEPred=-2.09D-11 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.08154036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15732 -0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00001 0.00001 3.11761 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00001 -0.00001 1.27172 D6 -0.83374 0.00000 0.00000 -0.00001 -0.00001 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00001 -0.00001 -2.93257 D8 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D12 -3.10776 0.00000 0.00000 0.00000 0.00000 -3.10776 D13 0.04405 0.00000 0.00000 0.00000 0.00000 0.04406 D14 -1.56600 0.00000 0.00000 0.00002 0.00002 -1.56598 D15 2.57150 0.00000 0.00000 0.00002 0.00002 2.57153 D16 0.53097 0.00000 0.00000 0.00002 0.00002 0.53099 D17 1.53438 0.00000 0.00000 0.00002 0.00002 1.53440 D18 -0.61131 0.00000 0.00000 0.00002 0.00002 -0.61128 D19 -2.65184 0.00000 0.00000 0.00002 0.00002 -2.65182 D20 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D25 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D26 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01353 0.00000 0.00000 0.00000 0.00000 0.01353 D29 3.14110 0.00000 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D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000029 0.000004 NO Predicted change in Energy=-2.059723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975533 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382601 9.366916 -0.039967 4 8 0 1.081472 8.427444 4.474812 5 7 0 1.112729 11.201108 5.092209 6 7 0 2.117578 10.929015 5.949304 7 7 0 2.699224 12.613275 4.557543 8 7 0 -0.488850 7.381085 6.490148 9 7 0 3.764182 4.213638 11.972958 10 6 0 3.042221 11.800591 5.588985 11 6 0 1.476780 12.202170 4.271322 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341258 4.377538 15 6 0 -1.363537 7.116942 3.455191 16 6 0 -1.474794 7.893210 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694080 11.262085 20 6 0 0.123378 6.438856 8.679762 21 6 0 -0.114982 6.362636 10.059542 22 6 0 0.815618 5.789153 10.909370 23 6 0 2.015262 5.284084 10.388636 24 6 0 2.268880 5.361897 9.013071 25 6 0 1.328590 5.934727 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296068 9.724355 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996890 11.854824 6.094988 33 1 0 0.828059 12.596903 3.501724 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974567 4.140774 36 1 0 -2.733752 7.069968 8.956132 37 1 0 -1.028774 6.770043 10.479514 38 1 0 0.624096 5.737060 11.975686 39 1 0 3.197504 4.971203 8.610944 40 1 0 1.519671 5.988941 7.105920 41 1 0 1.957304 8.680203 2.419939 42 1 0 0.453413 10.828087 -0.975814 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940589 11.085157 4.835919 45 1 0 -0.253851 10.109009 6.146637 46 1 0 -0.481164 6.499088 3.637250 47 1 0 -2.256675 6.513195 3.635041 48 1 0 -1.363553 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884176 5.596076 2.841719 0.000000 6 N 5.924576 5.184266 6.195302 3.083099 1.348469 7 N 7.625229 5.329494 5.637038 4.488335 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371711 9 N 9.343262 12.684793 13.144407 9.009733 10.158723 10 C 7.206051 5.845272 6.167899 4.057591 2.080651 11 C 6.591853 4.021891 5.238931 3.800820 1.344810 12 C 4.083771 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521315 4.976122 5.916616 18 C 2.540814 6.345490 8.773195 4.072118 5.333788 19 C 8.183772 11.568648 12.244536 7.975554 9.159447 20 C 3.979953 7.629227 9.471605 4.749108 6.043872 21 C 4.695788 8.720688 10.828836 6.073231 7.042193 22 C 6.069738 9.945699 11.625137 6.959511 7.950905 23 C 6.759701 10.211072 11.205365 6.762099 7.992363 24 C 6.292598 9.302078 9.900031 5.603865 7.127849 25 C 4.977782 7.982731 8.962369 4.465698 6.104529 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342558 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146141 30 C 6.920197 2.342378 3.607361 4.795110 4.708991 31 C 5.599936 1.353007 4.065834 3.683852 3.679084 32 H 7.991433 6.920443 6.814198 4.782423 3.122707 33 H 6.776753 3.415748 5.039146 4.288998 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601077 6.039942 6.840441 37 H 4.419719 8.732401 11.359609 6.576972 7.296809 38 H 6.766781 10.808869 12.674546 7.981883 8.802093 39 H 7.118225 9.741434 9.737794 5.790577 7.452483 40 H 4.921524 7.361533 7.951042 3.614007 5.602439 41 H 6.555861 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115124 43 H 7.361161 2.554501 4.507395 5.764526 5.439583 44 H 4.149049 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839084 6.765770 2.721350 2.042557 46 H 4.205337 4.649288 5.472432 2.619522 5.173624 47 H 3.462977 4.387732 6.570563 3.938628 5.954221 48 H 4.608689 3.469747 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170169 11.255063 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941741 0.000000 11 C 2.201628 1.321097 5.659483 11.329786 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295079 4.407250 2.966600 10.004532 4.286283 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923214 3.169514 10.357367 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020395 8.031611 2.305366 7.756216 7.336380 18 C 5.232962 7.358982 1.377499 6.858758 6.538026 19 C 8.236736 10.379950 6.482613 1.162374 9.093428 20 C 5.620832 7.858188 2.461103 5.390008 6.842569 21 C 6.536833 8.789894 3.730628 4.829831 7.715255 22 C 7.260546 9.511168 4.874977 3.508204 8.330765 23 C 7.182157 9.390766 5.085882 2.591265 8.158196 24 C 6.356285 8.521702 4.248216 3.509325 7.333431 25 C 5.523126 7.716510 2.867579 4.831462 6.634444 26 C 4.024336 4.365368 4.423073 11.339430 4.652797 27 C 4.398177 4.471400 5.180076 11.507105 4.775493 28 C 5.483724 5.047997 6.529369 12.820883 5.623634 29 C 6.175319 5.506982 7.203679 13.910732 6.298109 30 C 5.915780 5.416888 6.684520 13.782176 6.205057 31 C 4.908994 4.866019 5.359353 12.562634 5.432098 32 H 2.100039 2.150098 6.347626 9.643258 1.081838 33 H 3.230380 2.148552 6.153835 12.274435 3.145358 34 H 3.243615 5.022894 1.912373 8.158647 4.380867 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889750 8.921495 3.349247 7.712523 8.190137 37 H 6.907921 9.116527 4.071846 5.633649 8.111516 38 H 8.093464 10.325567 5.833746 3.490123 9.132562 39 H 6.614083 8.664849 4.888202 3.492588 7.469732 40 H 5.108775 7.194955 2.520198 5.646024 6.196332 41 H 4.187990 4.537494 4.923209 10.699308 4.577851 42 H 7.122984 6.232865 8.277094 14.912507 7.123502 43 H 6.712343 6.088899 7.445593 14.694863 6.974677 44 H 3.258280 3.957382 4.081751 10.967679 4.116033 45 H 2.516948 4.185358 2.759491 9.211190 3.746534 46 H 5.632344 6.953063 2.986136 9.629656 6.658036 47 H 6.632448 7.913465 3.468440 10.538479 7.736456 48 H 6.078358 6.931866 4.176265 11.318948 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377464 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519206 1.503191 2.479258 17 C 7.205944 4.782502 4.812231 3.912268 4.669652 18 C 6.666152 4.379548 4.264951 3.667700 4.343324 19 C 10.368309 8.960321 8.921261 8.914421 9.256573 20 C 7.381180 5.359473 5.277397 4.930074 5.474200 21 C 8.374804 6.405185 6.524092 6.142544 6.763529 22 C 9.253518 7.483960 7.589948 7.340133 7.878866 23 C 9.250480 7.671624 7.622057 7.537870 7.927693 24 C 8.360677 6.825203 6.589769 6.593713 6.867654 25 C 7.383533 5.626589 5.334351 5.232069 5.558024 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717948 3.581827 2.532475 3.619809 3.661772 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581287 4.861186 5.902138 34 H 4.384359 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124993 5.740456 5.871528 4.948571 5.669219 37 H 8.621336 6.561111 6.817601 6.309314 7.040847 38 H 10.093658 8.347069 8.552878 8.271607 8.857404 39 H 8.606979 7.280591 6.930196 7.069576 7.210346 40 H 6.829421 5.136025 4.615318 4.607078 4.786763 41 H 4.007839 3.822478 2.724037 3.860047 3.813597 42 H 5.519767 6.129056 5.434472 6.172761 6.058689 43 H 5.004196 5.073351 4.697584 5.095393 5.348916 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176447 2.731491 4.174656 46 H 6.063063 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231236 6.547115 10.517682 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742905 29 C 6.573632 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761402 7.935461 7.048823 8.888713 7.142679 33 H 5.722139 7.618949 7.213452 11.283113 8.076521 34 H 2.428648 4.176598 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752878 6.897268 42 H 7.638075 10.050685 9.623496 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135193 5.003138 9.874839 6.123338 45 H 2.552589 3.919488 3.531079 8.120778 4.475382 46 H 2.763942 4.792923 4.183515 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031556 9.072270 9.025010 7.915835 6.705357 27 C 8.696275 9.603531 9.356626 8.133948 7.049411 28 C 10.079060 10.986583 10.715479 9.471077 8.410986 29 C 10.840778 11.847951 11.703192 10.513526 9.372110 30 C 10.323618 11.430707 11.448782 10.353771 9.123397 31 C 8.969950 10.100838 10.180202 9.137471 7.875344 32 H 7.923971 8.372045 8.095485 7.325253 6.817664 33 H 9.097273 10.060756 10.115153 9.208486 8.151366 34 H 5.105022 5.998745 5.843246 4.725101 3.531864 35 H 6.800758 8.070039 8.397786 7.540984 6.166330 36 H 2.928445 4.248960 5.272057 5.286499 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662397 7.387667 6.404443 42 H 11.918155 12.914320 12.740725 11.530524 10.411044 43 H 11.054326 12.213620 12.314746 11.265672 10.002676 44 H 7.090138 8.247346 8.556995 7.778495 6.542494 45 H 5.418987 6.518324 6.813467 6.092264 4.902045 46 H 6.434170 7.420875 7.299972 6.144542 4.914865 47 H 6.773752 7.929633 8.085246 7.122453 5.811280 48 H 7.826410 8.928561 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608462 6.429617 7.194191 7.206738 33 H 3.141600 3.657003 4.065586 4.061805 3.593028 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336206 9.142072 10.511758 11.159757 10.518168 38 H 10.051630 10.628409 12.013627 12.845573 12.382228 39 H 8.137899 8.171047 9.453990 10.589000 10.571225 40 H 5.884074 6.111609 7.450819 8.461100 8.304413 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982234 4.047948 45 H 3.459786 4.486748 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733618 5.439415 5.222378 47 H 4.004460 4.723490 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012215 4.960232 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849492 8.739711 8.543071 5.218980 5.204584 37 H 9.141234 8.386678 9.278452 5.634999 6.814610 38 H 11.036374 9.131560 10.904452 7.023339 8.939192 39 H 9.432239 7.372469 9.479963 5.012392 8.078926 40 H 7.115648 6.447262 7.558685 2.743531 5.623996 41 H 3.368800 5.267268 4.217344 3.169807 4.519809 42 H 3.389592 7.975379 4.828812 6.929638 6.059533 43 H 2.135645 7.996772 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682082 3.640361 2.559998 45 H 4.103362 4.595579 3.788893 2.553410 3.023853 46 H 4.246712 7.401172 6.238251 2.643507 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063952 7.871546 5.722868 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305992 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804665 10.087212 7.322795 5.421516 42 H 11.087156 12.242922 13.917222 11.564561 9.479909 43 H 9.721110 11.165595 13.133865 11.535424 9.225516 44 H 6.026054 7.104798 9.056856 8.291867 6.097311 45 H 4.824825 5.524764 7.339110 6.661960 4.586999 46 H 5.804357 6.869488 8.445816 6.372179 4.036739 47 H 5.371369 6.958485 8.858193 7.542242 5.155835 48 H 6.700589 8.106203 9.917878 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057782 4.762342 4.402297 47 H 4.891832 6.871889 5.983859 4.906835 4.821752 48 H 3.550200 5.130733 4.544281 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830032544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000037 0.000005 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2217 1096. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000033 0.000000254 -0.000000043 2 9 0.000000258 0.000000818 0.000000510 3 9 -0.000000025 0.000000740 0.000000121 4 8 -0.000000067 0.000000072 0.000000097 5 7 0.000000553 -0.000000290 0.000000503 6 7 0.000000148 -0.000000160 0.000000431 7 7 0.000000729 -0.000000232 0.000000744 8 7 -0.000000039 -0.000000085 -0.000000187 9 7 -0.000000443 -0.000001705 -0.000000879 10 6 0.000000463 -0.000000364 0.000000472 11 6 0.000000348 0.000000210 0.000000696 12 6 0.000000186 0.000000216 0.000000379 13 6 -0.000000003 0.000000123 0.000000126 14 6 -0.000000022 0.000000491 0.000000008 15 6 -0.000000252 0.000000615 -0.000000240 16 6 -0.000000151 0.000000146 -0.000000005 17 6 -0.000000184 -0.000000194 -0.000000075 18 6 -0.000000127 -0.000000163 -0.000000483 19 6 -0.000000414 -0.000001381 -0.000000811 20 6 -0.000000180 -0.000000592 -0.000000402 21 6 -0.000000189 -0.000000820 -0.000000247 22 6 -0.000000334 -0.000001062 -0.000000499 23 6 -0.000000236 -0.000001206 -0.000000679 24 6 -0.000000294 -0.000000942 -0.000000576 25 6 -0.000000278 -0.000000618 -0.000000563 26 6 0.000000041 0.000000570 0.000000208 27 6 -0.000000021 0.000000552 0.000000159 28 6 0.000000114 0.000000756 0.000000142 29 6 0.000000116 0.000001006 0.000000386 30 6 0.000000193 0.000001029 0.000000486 31 6 0.000000257 0.000000734 0.000000404 32 1 0.000000459 -0.000000633 0.000000534 33 1 0.000000486 0.000000307 0.000000700 34 1 -0.000000069 0.000000010 -0.000000254 35 1 0.000000037 0.000000591 0.000000140 36 1 -0.000000171 -0.000000216 -0.000000200 37 1 -0.000000126 -0.000000772 -0.000000296 38 1 -0.000000240 -0.000001259 -0.000000529 39 1 -0.000000415 -0.000000968 -0.000000753 40 1 -0.000000295 -0.000000468 -0.000000486 41 1 -0.000000045 0.000000336 -0.000000010 42 1 0.000000161 0.000001189 0.000000414 43 1 0.000000291 0.000001210 0.000000590 44 1 0.000000339 0.000000303 0.000000545 45 1 0.000000260 -0.000000085 0.000000252 46 1 -0.000000324 0.000000444 -0.000000353 47 1 -0.000000304 0.000000705 -0.000000309 48 1 -0.000000227 0.000000792 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001705 RMS 0.000000511 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 0.000000037 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 1.14D-11 DEPred=-2.06D-11 R=-5.52D-01 Trust test=-5.52D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.29197048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 -0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.723566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975538 6.693355 2 9 0 -1.999296 10.813152 2.800567 3 9 0 2.382593 9.366903 -0.039972 4 8 0 1.081470 8.427449 4.474814 5 7 0 1.112733 11.201109 5.092207 6 7 0 2.117571 10.929023 5.949317 7 7 0 2.699240 12.613261 4.557539 8 7 0 -0.488850 7.381092 6.490151 9 7 0 3.764183 4.213635 11.972956 10 6 0 3.042223 11.800590 5.588995 11 6 0 1.476797 12.202159 4.271312 12 6 0 -0.110675 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352212 8.341264 4.377541 15 6 0 -1.363542 7.116946 3.455195 16 6 0 -1.474794 7.893217 5.807161 17 6 0 -2.183720 7.277524 8.049446 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979998 4.694078 11.262083 20 6 0 0.123379 6.438858 8.679763 21 6 0 -0.114994 6.362608 10.059539 22 6 0 0.815607 5.789125 10.909366 23 6 0 2.015264 5.284083 10.388635 24 6 0 2.268894 5.361925 9.013074 25 6 0 1.328603 5.934756 8.171809 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724346 0.662983 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899102 10.438701 2.107757 32 1 0 3.996887 11.854824 6.095007 33 1 0 0.828086 12.596885 3.501702 34 1 0 0.904309 7.985732 5.327960 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733753 7.069971 8.956134 37 1 0 -1.028796 6.769991 10.479510 38 1 0 0.624075 5.737008 11.975679 39 1 0 3.197528 4.971253 8.610949 40 1 0 1.519694 5.988991 7.105928 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453406 10.828076 -0.975820 43 1 0 -1.575999 11.482667 0.371978 44 1 0 -0.940585 11.085166 4.835913 45 1 0 -0.253853 10.109018 6.146633 46 1 0 -0.481169 6.499092 3.637253 47 1 0 -2.256680 6.513201 3.635049 48 1 0 -1.363560 7.424955 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884179 5.596080 2.841714 0.000000 6 N 5.924570 5.184269 6.195323 3.083105 1.348469 7 N 7.625231 5.329502 5.637039 4.488324 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343263 12.684796 13.144406 9.009735 10.158725 10 C 7.206047 5.845278 6.167918 4.057589 2.080651 11 C 6.591859 4.021897 5.238922 3.800807 1.344810 12 C 4.083775 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712788 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244535 7.975556 9.159449 20 C 3.979954 7.629230 9.471604 4.749109 6.043874 21 C 4.695788 8.720700 10.828844 6.073241 7.042215 22 C 6.069737 9.945711 11.625143 6.959519 7.950925 23 C 6.759702 10.211076 11.205364 6.762100 7.992365 24 C 6.292599 9.302073 9.900021 5.603858 7.127831 25 C 4.977784 7.982725 8.962359 4.465688 6.104508 26 C 5.259929 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920198 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991426 6.920450 6.814225 4.782424 3.122707 33 H 6.776764 3.415756 5.039120 4.288980 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241673 10.601076 6.039942 6.840445 37 H 4.419718 8.732422 11.359623 6.576988 7.296848 38 H 6.766780 10.808885 12.674557 7.981896 8.802123 39 H 7.118227 9.741422 9.737776 5.790562 7.452451 40 H 4.921527 7.361518 7.951023 3.613984 5.602398 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149058 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721350 2.042556 46 H 4.205334 4.649286 5.472427 2.619525 5.173623 47 H 3.462972 4.387732 6.570560 3.938629 5.954220 48 H 4.608686 3.469745 4.877631 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170169 11.255054 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941734 0.000000 11 C 2.201628 1.321097 5.659480 11.329783 2.085211 12 C 2.430539 3.599551 3.369462 10.036997 3.469098 13 C 3.295084 4.407247 2.966600 10.004535 4.286285 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733299 6.923211 3.169514 10.357367 6.774982 16 C 4.705466 6.423623 1.304161 8.888377 5.976504 17 C 6.020390 8.031613 2.305366 7.756217 7.336376 18 C 5.232958 7.358980 1.377499 6.858758 6.538021 19 C 8.236735 10.379942 6.482613 1.162374 9.093421 20 C 5.620829 7.858184 2.461103 5.390009 6.842563 21 C 6.536851 8.789914 3.730631 4.829831 7.715272 22 C 7.260562 9.511185 4.874980 3.508204 8.330779 23 C 7.182155 9.390759 5.085883 2.591265 8.158188 24 C 6.356263 8.521671 4.248214 3.509325 7.333400 25 C 5.523101 7.716478 2.867576 4.831462 6.634412 26 C 4.024347 4.365369 4.423073 11.339432 4.652806 27 C 4.398194 4.471399 5.180075 11.507106 4.775507 28 C 5.483743 5.048000 6.529368 12.820883 5.623651 29 C 6.175335 5.506989 7.203678 13.910733 6.298126 30 C 5.915793 5.416897 6.684520 13.782178 6.205071 31 C 4.909003 4.866026 5.359353 12.562637 5.432108 32 H 2.100039 2.150098 6.347618 9.643247 1.081838 33 H 3.230380 2.148553 6.153832 12.274433 3.145358 34 H 3.243617 5.022884 1.912372 8.158650 4.380863 35 H 5.082662 6.126277 3.320697 10.941708 6.139024 36 H 6.889744 8.921498 3.349247 7.712525 8.190133 37 H 6.907954 9.116568 4.071851 5.633648 8.111551 38 H 8.093491 10.325598 5.833749 3.490123 9.132590 39 H 6.614047 8.664798 4.888199 3.492589 7.469683 40 H 5.108730 7.194899 2.520193 5.646024 6.196278 41 H 4.188009 4.537489 4.923207 10.699308 4.577863 42 H 7.123001 6.232874 8.277093 14.912508 7.123521 43 H 6.712354 6.088911 7.445593 14.694866 6.974691 44 H 3.258277 3.957385 4.081757 10.967688 4.116032 45 H 2.516942 4.185358 2.759494 9.211199 3.746531 46 H 5.632350 6.953057 2.986136 9.629656 6.658037 47 H 6.632450 7.913462 3.468439 10.538477 7.736456 48 H 6.078366 6.931865 4.176265 11.318948 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666154 4.379554 4.264953 3.667700 4.343322 19 C 10.368306 8.960329 8.921263 8.914422 9.256572 20 C 7.381181 5.359481 5.277399 4.930074 5.474198 21 C 8.374827 6.405208 6.524104 6.142547 6.763524 22 C 9.253537 7.483981 7.589958 7.340136 7.878862 23 C 9.250479 7.671631 7.622060 7.537871 7.927692 24 C 8.360653 6.825196 6.589763 6.593712 6.867657 25 C 7.383507 5.626579 5.334343 5.232066 5.558027 26 C 3.298777 2.514298 1.523581 2.534666 2.995183 27 C 3.717939 3.581828 2.532475 3.619808 3.661769 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687503 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625634 33 H 1.081173 2.856943 3.581278 4.861184 5.902129 34 H 4.384348 2.658529 1.921932 2.474184 3.066788 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125001 5.740462 5.871530 4.948571 5.669216 37 H 8.621379 6.561146 6.817621 6.309320 7.040841 38 H 10.093691 8.347098 8.552893 8.271612 8.857398 39 H 8.606937 7.280573 6.930183 7.069572 7.210351 40 H 6.829374 5.135999 4.615299 4.607073 4.786772 41 H 4.007827 3.822480 2.724038 3.860046 3.813595 42 H 5.519767 6.129056 5.434472 6.172760 6.058686 43 H 5.004202 5.073351 4.697584 5.095393 5.348914 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063055 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862243 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517682 7.363234 28 C 6.123172 8.523829 7.899754 11.852432 8.742905 29 C 6.573631 8.983752 8.546845 12.902634 9.541018 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851786 6.606905 11.482587 7.761152 32 H 6.761396 7.935453 7.048814 8.888702 7.142669 33 H 5.722141 7.618961 7.213457 11.283111 8.076524 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826117 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881497 4.632037 2.674446 3.407197 40 H 3.778866 4.033091 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661645 13.617505 9.866468 44 H 3.378941 5.135204 5.003147 9.874849 6.123348 45 H 2.552589 3.919494 3.531086 8.120787 4.475391 46 H 2.763942 4.792920 4.183513 8.565966 5.078977 47 H 2.689584 4.480672 4.392888 9.428873 5.578472 48 H 3.434301 5.703893 5.399616 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031567 9.072279 9.025012 7.915828 6.705349 27 C 8.696284 9.603539 9.356626 8.133939 7.049402 28 C 10.079069 10.986591 10.715479 9.471069 8.410976 29 C 10.840787 11.847959 11.703192 10.513518 9.372101 30 C 10.323629 11.430716 11.448784 10.353765 9.123389 31 C 8.969961 10.100848 10.180204 9.137465 7.875336 32 H 7.923984 8.372055 8.095474 7.325217 6.817628 33 H 9.097299 10.060778 10.115152 9.208463 8.151342 34 H 5.105031 5.998753 5.843248 4.725094 3.531855 35 H 6.800762 8.070043 8.397788 7.540982 6.166327 36 H 2.928441 4.248958 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247978 9.040585 8.662396 7.387658 6.404432 42 H 11.918164 12.914328 12.740725 11.530516 10.411036 43 H 11.054338 12.213630 12.314748 11.265666 10.002669 44 H 7.090164 8.247369 8.557005 7.778491 6.542488 45 H 5.419012 6.518347 6.813476 6.092259 4.902037 46 H 6.434164 7.420870 7.299971 6.144546 4.914870 47 H 6.773741 7.929623 8.085243 7.122458 5.811286 48 H 7.826407 8.928558 8.928059 7.816285 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623593 5.608480 6.429640 7.194214 7.206755 33 H 3.141586 3.656979 4.065563 4.061789 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594867 10.024135 9.209194 37 H 8.336225 9.142088 10.511774 11.159774 10.518187 38 H 10.051645 10.628422 12.013639 12.845587 12.382243 39 H 8.137885 8.171031 9.453974 10.588985 10.571211 40 H 5.884055 6.111589 7.450800 8.461083 8.304396 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733614 5.439411 5.222375 47 H 4.004458 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012213 4.960219 0.000000 35 H 2.828394 7.117700 4.771790 3.478053 0.000000 36 H 7.849494 8.739702 8.543086 5.218980 5.204583 37 H 9.141253 8.386709 9.278498 5.635014 6.814618 38 H 11.036389 9.131585 10.904487 7.023351 8.939197 39 H 9.432226 7.372414 9.479923 5.012380 8.078922 40 H 7.115631 6.447204 7.558639 2.743508 5.623991 41 H 3.368800 5.267286 4.217318 3.169806 4.519809 42 H 3.389592 7.975403 4.828796 6.929638 6.059533 43 H 2.135646 7.996788 4.100766 6.553033 4.571490 44 H 2.804011 5.153283 2.682091 3.640363 2.560000 45 H 4.103360 4.595574 3.788897 2.553411 3.023849 46 H 4.246710 7.401176 6.238237 2.643508 3.062083 47 H 4.425517 8.584372 6.822374 3.876358 2.513193 48 H 3.063950 7.871554 5.722857 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305979 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804679 10.087223 7.322778 5.421495 42 H 11.087156 12.242939 13.917235 11.564546 9.479892 43 H 9.721112 11.165615 13.133880 11.535412 9.225501 44 H 6.026065 7.104837 9.056888 8.291853 6.097290 45 H 4.824832 5.524804 7.339142 6.661945 4.586974 46 H 5.804354 6.869481 8.445809 6.372186 4.036751 47 H 5.371362 6.958469 8.858179 7.542252 5.155851 48 H 6.700585 8.106199 9.917874 8.081846 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394840 6.057779 4.762345 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550199 5.130730 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829288269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3142 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2122 320. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000209 -0.000000029 2 9 0.000000252 0.000000812 0.000000467 3 9 -0.000000013 0.000000749 0.000000103 4 8 -0.000000012 0.000000097 -0.000000123 5 7 0.000000275 0.000000167 0.000000429 6 7 0.000000446 -0.000000483 0.000000415 7 7 0.000000362 -0.000000116 0.000000665 8 7 -0.000000161 -0.000000113 -0.000000151 9 7 -0.000000405 -0.000001688 -0.000000866 10 6 0.000000464 -0.000000403 0.000000592 11 6 0.000000547 -0.000000012 0.000000624 12 6 0.000000280 0.000000078 0.000000356 13 6 0.000000094 0.000000388 0.000000135 14 6 -0.000000059 0.000000396 0.000000001 15 6 -0.000000236 0.000000602 -0.000000209 16 6 -0.000000110 0.000000231 -0.000000130 17 6 -0.000000024 -0.000000114 -0.000000254 18 6 -0.000000149 -0.000000328 -0.000000073 19 6 -0.000000423 -0.000001446 -0.000000803 20 6 -0.000000227 -0.000000551 -0.000000399 21 6 -0.000000173 -0.000000781 -0.000000487 22 6 -0.000000173 -0.000001097 -0.000000538 23 6 -0.000000368 -0.000001122 -0.000000625 24 6 -0.000000390 -0.000000924 -0.000000648 25 6 -0.000000311 -0.000000658 -0.000000454 26 6 0.000000119 0.000000529 0.000000223 27 6 0.000000058 0.000000521 0.000000095 28 6 0.000000013 0.000000767 0.000000236 29 6 0.000000164 0.000001009 0.000000363 30 6 0.000000220 0.000001022 0.000000450 31 6 0.000000119 0.000000834 0.000000375 32 1 0.000000496 -0.000000616 0.000000545 33 1 0.000000544 0.000000279 0.000000805 34 1 -0.000000082 -0.000000104 -0.000000016 35 1 0.000000025 0.000000599 0.000000147 36 1 -0.000000088 -0.000000240 -0.000000196 37 1 -0.000000120 -0.000000730 -0.000000291 38 1 -0.000000217 -0.000001244 -0.000000530 39 1 -0.000000418 -0.000000988 -0.000000720 40 1 -0.000000315 -0.000000475 -0.000000512 41 1 -0.000000058 0.000000350 -0.000000010 42 1 0.000000162 0.000001181 0.000000435 43 1 0.000000281 0.000001210 0.000000602 44 1 0.000000333 0.000000280 0.000000490 45 1 0.000000221 -0.000000030 0.000000345 46 1 -0.000000316 0.000000455 -0.000000360 47 1 -0.000000327 0.000000690 -0.000000315 48 1 -0.000000221 0.000000811 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000031 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= 4.55D-12 DEPred=-7.72D-12 R=-5.89D-01 Trust test=-5.89D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.65240974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 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0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.158556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975534 6.693351 2 9 0 -1.999296 10.813149 2.800569 3 9 0 2.382600 9.366914 -0.039968 4 8 0 1.081472 8.427445 4.474812 5 7 0 1.112729 11.201108 5.092208 6 7 0 2.117577 10.929016 5.949306 7 7 0 2.699225 12.613275 4.557543 8 7 0 -0.488850 7.381086 6.490149 9 7 0 3.764181 4.213636 11.972958 10 6 0 3.042220 11.800592 5.588986 11 6 0 1.476782 12.202169 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979995 4.694079 11.262085 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114983 6.362634 10.059541 22 6 0 0.815617 5.789151 10.909370 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268881 5.361899 9.013071 25 6 0 1.328591 5.934729 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996889 11.854825 6.094990 33 1 0 0.828062 12.596901 3.501722 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974568 4.140774 36 1 0 -2.733752 7.069969 8.956132 37 1 0 -1.028775 6.770039 10.479514 38 1 0 0.624095 5.737056 11.975686 39 1 0 3.197506 4.971206 8.610944 40 1 0 1.519673 5.988944 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575996 11.482670 0.371982 44 1 0 -0.940589 11.085158 4.835919 45 1 0 -0.253851 10.109009 6.146636 46 1 0 -0.481164 6.499089 3.637250 47 1 0 -2.256675 6.513195 3.635042 48 1 0 -1.363553 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884176 5.596076 2.841718 0.000000 6 N 5.924575 5.184266 6.195304 3.083100 1.348469 7 N 7.625228 5.329494 5.637039 4.488334 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371712 9 N 9.343262 12.684793 13.144407 9.009734 10.158724 10 C 7.206050 5.845272 6.167902 4.057591 2.080651 11 C 6.591853 4.021891 5.238930 3.800819 1.344810 12 C 4.083771 3.010825 5.824291 2.419702 1.444407 13 C 4.031164 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048974 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072118 5.333789 19 C 8.183772 11.568648 12.244536 7.975555 9.159448 20 C 3.979953 7.629227 9.471605 4.749108 6.043873 21 C 4.695788 8.720689 10.828837 6.073232 7.042195 22 C 6.069738 9.945700 11.625138 6.959511 7.950907 23 C 6.759701 10.211073 11.205365 6.762099 7.992364 24 C 6.292598 9.302078 9.900031 5.603865 7.127848 25 C 4.977783 7.982731 8.962369 4.465697 6.104528 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599936 1.353007 4.065834 3.683852 3.679084 32 H 7.991432 6.920444 6.814202 4.782424 3.122707 33 H 6.776753 3.415748 5.039144 4.288996 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601077 6.039942 6.840441 37 H 4.419719 8.732402 11.359610 6.576973 7.296812 38 H 6.766781 10.808870 12.674547 7.981885 8.802096 39 H 7.118225 9.741433 9.737793 5.790576 7.452481 40 H 4.921524 7.361532 7.951041 3.614005 5.602436 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149049 2.310303 6.145748 3.358953 2.072496 45 H 3.492323 3.839083 6.765770 2.721349 2.042557 46 H 4.205336 4.649288 5.472431 2.619522 5.173624 47 H 3.462977 4.387732 6.570562 3.938628 5.954221 48 H 4.608689 3.469747 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170170 11.255063 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941742 0.000000 11 C 2.201628 1.321097 5.659483 11.329786 2.085210 12 C 2.430540 3.599550 3.369459 10.036991 3.469098 13 C 3.295079 4.407250 2.966600 10.004532 4.286283 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923214 3.169514 10.357367 6.774981 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020394 8.031611 2.305366 7.756216 7.336380 18 C 5.232962 7.358982 1.377499 6.858758 6.538026 19 C 8.236737 10.379950 6.482613 1.162374 9.093429 20 C 5.620832 7.858188 2.461103 5.390008 6.842569 21 C 6.536835 8.789896 3.730628 4.829831 7.715257 22 C 7.260548 9.511170 4.874978 3.508204 8.330766 23 C 7.182157 9.390766 5.085882 2.591265 8.158196 24 C 6.356284 8.521701 4.248215 3.509325 7.333429 25 C 5.523125 7.716508 2.867578 4.831462 6.634443 26 C 4.024337 4.365368 4.423073 11.339431 4.652798 27 C 4.398179 4.471401 5.180076 11.507105 4.775495 28 C 5.483727 5.047998 6.529369 12.820883 5.623636 29 C 6.175321 5.506983 7.203679 13.910733 6.298111 30 C 5.915782 5.416889 6.684520 13.782177 6.205058 31 C 4.908995 4.866020 5.359353 12.562635 5.432099 32 H 2.100039 2.150098 6.347626 9.643258 1.081838 33 H 3.230380 2.148552 6.153835 12.274436 3.145358 34 H 3.243616 5.022894 1.912373 8.158648 4.380867 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889749 8.921495 3.349247 7.712523 8.190136 37 H 6.907924 9.116530 4.071846 5.633649 8.111518 38 H 8.093466 10.325570 5.833746 3.490123 9.132564 39 H 6.614081 8.664846 4.888201 3.492588 7.469730 40 H 5.108773 7.194951 2.520198 5.646024 6.196329 41 H 4.187993 4.537494 4.923209 10.699309 4.577853 42 H 7.122986 6.232866 8.277094 14.912507 7.123504 43 H 6.712344 6.088900 7.445593 14.694863 6.974678 44 H 3.258279 3.957382 4.081751 10.967680 4.116032 45 H 2.516947 4.185358 2.759491 9.211191 3.746534 46 H 5.632345 6.953063 2.986136 9.629656 6.658037 47 H 6.632448 7.913465 3.468440 10.538479 7.736457 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666153 4.379549 4.264951 3.667700 4.343324 19 C 10.368309 8.960322 8.921261 8.914421 9.256572 20 C 7.381180 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405187 6.524093 6.142544 6.763528 22 C 9.253520 7.483962 7.589949 7.340133 7.878866 23 C 9.250481 7.671625 7.622058 7.537870 7.927693 24 C 8.360676 6.825203 6.589768 6.593713 6.867654 25 C 7.383531 5.626588 5.334351 5.232068 5.558024 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581287 4.861186 5.902137 34 H 4.384358 2.658529 1.921933 2.474185 3.066787 35 H 4.903008 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871528 4.948571 5.669219 37 H 8.621340 6.561114 6.817602 6.309314 7.040846 38 H 10.093661 8.347071 8.552879 8.271608 8.857403 39 H 8.606977 7.280590 6.930195 7.069575 7.210346 40 H 6.829418 5.136024 4.615317 4.607078 4.786764 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004196 5.073351 4.697584 5.095393 5.348916 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517682 7.363234 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902634 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482585 7.761150 32 H 6.761402 7.935460 7.048823 8.888713 7.142679 33 H 5.722139 7.618950 7.213453 11.283113 8.076521 34 H 2.428648 4.176598 3.161359 7.096284 3.773227 35 H 2.118779 4.261273 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881494 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752878 6.897268 42 H 7.638075 10.050685 9.623496 13.920340 10.611523 43 H 6.514261 8.774738 8.661643 13.617503 9.866466 44 H 3.378935 5.135193 5.003138 9.874840 6.123339 45 H 2.552589 3.919488 3.531079 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915835 6.705357 27 C 8.696276 9.603532 9.356626 8.133948 7.049411 28 C 10.079061 10.986584 10.715479 9.471077 8.410985 29 C 10.840778 11.847951 11.703192 10.513526 9.372110 30 C 10.323619 11.430707 11.448782 10.353771 9.123396 31 C 8.969951 10.100838 10.180202 9.137471 7.875343 32 H 7.923972 8.372046 8.095485 7.325251 6.817662 33 H 9.097275 10.060759 10.115153 9.208485 8.151364 34 H 5.105023 5.998746 5.843247 4.725100 3.531864 35 H 6.800758 8.070039 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662397 7.387667 6.404442 42 H 11.918155 12.914321 12.740725 11.530524 10.411044 43 H 11.054327 12.213621 12.314746 11.265672 10.002676 44 H 7.090140 8.247348 8.556996 7.778495 6.542494 45 H 5.418989 6.518326 6.813468 6.092264 4.902045 46 H 6.434169 7.420874 7.299972 6.144542 4.914865 47 H 6.773751 7.929632 8.085245 7.122453 5.811280 48 H 7.826410 8.928561 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608465 6.429620 7.194194 7.206740 33 H 3.141599 3.657000 4.065584 4.061803 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209192 37 H 8.336208 9.142073 10.511759 11.159758 10.518169 38 H 10.051631 10.628410 12.013628 12.845574 12.382229 39 H 8.137898 8.171046 9.453989 10.588999 10.571224 40 H 5.884073 6.111608 7.450818 8.461099 8.304412 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471022 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012216 4.960231 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849492 8.739710 8.543072 5.218980 5.204583 37 H 9.141235 8.386680 9.278456 5.635001 6.814611 38 H 11.036375 9.131562 10.904455 7.023340 8.939192 39 H 9.432238 7.372466 9.479960 5.012391 8.078926 40 H 7.115647 6.447259 7.558682 2.743530 5.623996 41 H 3.368800 5.267271 4.217342 3.169807 4.519809 42 H 3.389592 7.975382 4.828810 6.929638 6.059532 43 H 2.135645 7.996773 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023853 46 H 4.246712 7.401173 6.238249 2.643507 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063952 7.871547 5.722867 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087213 7.322794 5.421515 42 H 11.087156 12.242924 13.917223 11.564560 9.479908 43 H 9.721110 11.165597 13.133866 11.535424 9.225515 44 H 6.026055 7.104801 9.056859 8.291866 6.097310 45 H 4.824826 5.524768 7.339113 6.661959 4.586998 46 H 5.804357 6.869488 8.445815 6.372179 4.036740 47 H 5.371368 6.958484 8.858192 7.542243 5.155836 48 H 6.700588 8.106203 9.917877 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906835 4.821751 48 H 3.550199 5.130733 4.544281 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829925384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000020 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2433 611. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000239 -0.000000041 2 9 0.000000263 0.000000814 0.000000492 3 9 -0.000000021 0.000000741 0.000000114 4 8 -0.000000052 0.000000082 0.000000037 5 7 0.000000460 -0.000000157 0.000000472 6 7 0.000000246 -0.000000222 0.000000436 7 7 0.000000622 -0.000000175 0.000000672 8 7 -0.000000085 -0.000000053 -0.000000214 9 7 -0.000000411 -0.000001713 -0.000000856 10 6 0.000000442 -0.000000418 0.000000546 11 6 0.000000435 0.000000130 0.000000693 12 6 0.000000215 0.000000155 0.000000377 13 6 0.000000033 0.000000209 0.000000136 14 6 -0.000000043 0.000000457 0.000000020 15 6 -0.000000243 0.000000610 -0.000000239 16 6 -0.000000129 0.000000165 -0.000000042 17 6 -0.000000166 -0.000000162 -0.000000103 18 6 -0.000000145 -0.000000222 -0.000000389 19 6 -0.000000579 -0.000001299 -0.000000956 20 6 -0.000000197 -0.000000579 -0.000000410 21 6 -0.000000171 -0.000000830 -0.000000248 22 6 -0.000000173 -0.000001128 -0.000000551 23 6 -0.000000223 -0.000001213 -0.000000616 24 6 -0.000000333 -0.000000942 -0.000000464 25 6 -0.000000225 -0.000000652 -0.000000527 26 6 0.000000068 0.000000554 0.000000209 27 6 -0.000000006 0.000000544 0.000000149 28 6 0.000000092 0.000000754 0.000000168 29 6 0.000000124 0.000001008 0.000000373 30 6 0.000000194 0.000001028 0.000000482 31 6 0.000000216 0.000000768 0.000000403 32 1 0.000000464 -0.000000619 0.000000532 33 1 0.000000506 0.000000298 0.000000720 34 1 -0.000000076 -0.000000016 -0.000000192 35 1 0.000000037 0.000000588 0.000000144 36 1 -0.000000153 -0.000000226 -0.000000191 37 1 -0.000000144 -0.000000765 -0.000000299 38 1 -0.000000254 -0.000001260 -0.000000558 39 1 -0.000000434 -0.000000947 -0.000000749 40 1 -0.000000301 -0.000000454 -0.000000504 41 1 -0.000000048 0.000000342 -0.000000010 42 1 0.000000161 0.000001186 0.000000418 43 1 0.000000289 0.000001209 0.000000592 44 1 0.000000337 0.000000302 0.000000531 45 1 0.000000250 -0.000000069 0.000000274 46 1 -0.000000325 0.000000448 -0.000000357 47 1 -0.000000311 0.000000700 -0.000000311 48 1 -0.000000226 0.000000794 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001713 RMS 0.000000509 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 0.000000037 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -4.23D-11 DEPred=-6.16D-12 R= 6.87D+00 Trust test= 6.87D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.70520499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11761 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11044 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 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0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000021 0.000004 NO Predicted change in Energy=-1.058211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975541 6.693356 2 9 0 -1.999296 10.813153 2.800567 3 9 0 2.382591 9.366899 -0.039973 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112734 11.201110 5.092205 6 7 0 2.117571 10.929027 5.949318 7 7 0 2.699243 12.613260 4.557535 8 7 0 -0.488849 7.381093 6.490153 9 7 0 3.764182 4.213631 11.972955 10 6 0 3.042223 11.800592 5.588995 11 6 0 1.476801 12.202157 4.271307 12 6 0 -0.110675 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352212 8.341266 4.377543 15 6 0 -1.363543 7.116947 3.455197 16 6 0 -1.474794 7.893220 5.807162 17 6 0 -2.183720 7.277526 8.049448 18 6 0 -0.864189 7.032603 7.768894 19 6 0 2.979997 4.694076 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114998 6.362599 10.059539 22 6 0 0.815603 5.789114 10.909365 23 6 0 2.015264 5.284082 10.388635 24 6 0 2.268898 5.361933 9.013076 25 6 0 1.328607 5.934765 8.171811 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182919 9.292703 1.975275 28 6 0 1.296061 9.724344 0.662982 29 6 0 0.330571 10.509347 0.053107 30 6 0 -0.787961 10.870526 0.796543 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996887 11.854827 6.095008 33 1 0 0.828091 12.596881 3.501695 34 1 0 0.904309 7.985733 5.327961 35 1 0 -2.211720 8.974576 4.140779 36 1 0 -2.733753 7.069973 8.956135 37 1 0 -1.028804 6.769974 10.479510 38 1 0 0.624067 5.736990 11.975677 39 1 0 3.197535 4.971267 8.610950 40 1 0 1.519701 5.989007 7.105930 41 1 0 1.957298 8.680197 2.419937 42 1 0 0.453404 10.828072 -0.975821 43 1 0 -1.576000 11.482665 0.371977 44 1 0 -0.940585 11.085169 4.835913 45 1 0 -0.253852 10.109020 6.146633 46 1 0 -0.481170 6.499093 3.637255 47 1 0 -2.256681 6.513202 3.635052 48 1 0 -1.363561 7.424955 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439572 3.884179 5.596081 2.841714 0.000000 6 N 5.924570 5.184270 6.195327 3.083107 1.348469 7 N 7.625232 5.329502 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343262 12.684797 13.144406 9.009735 10.158728 10 C 7.206047 5.845279 6.167921 4.057589 2.080651 11 C 6.591860 4.021898 5.238920 3.800804 1.344810 12 C 4.083776 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712788 3.807185 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260118 17 C 1.713265 6.331305 9.521313 4.976123 5.916621 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568652 12.244534 7.975556 9.159452 20 C 3.979954 7.629231 9.471604 4.749109 6.043877 21 C 4.695788 8.720704 10.828846 6.073244 7.042224 22 C 6.069737 9.945714 11.625146 6.959522 7.950933 23 C 6.759702 10.211077 11.205364 6.762101 7.992368 24 C 6.292599 9.302072 9.900019 5.603855 7.127828 25 C 4.977784 7.982723 8.962356 4.465685 6.104504 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920198 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991425 6.920451 6.814230 4.782425 3.122707 33 H 6.776766 3.415756 5.039113 4.288976 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601076 6.039943 6.840447 37 H 4.419718 8.732428 11.359628 6.576994 7.296862 38 H 6.766780 10.808890 12.674561 7.981901 8.802136 39 H 7.118227 9.741419 9.737771 5.790557 7.452443 40 H 4.921528 7.361514 7.951017 3.613976 5.602387 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149058 2.310302 6.145747 3.358953 2.072497 45 H 3.492326 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649286 5.472426 2.619525 5.173623 47 H 3.462971 4.387732 6.570559 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424524 0.000000 9 N 9.170173 11.255057 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941738 0.000000 11 C 2.201628 1.321097 5.659480 11.329786 2.085211 12 C 2.430539 3.599551 3.369463 10.036999 3.469098 13 C 3.295085 4.407246 2.966601 10.004536 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733301 6.923210 3.169514 10.357365 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976504 17 C 6.020390 8.031615 2.305366 7.756217 7.336377 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236738 10.379945 6.482613 1.162374 9.093424 20 C 5.620832 7.858186 2.461103 5.390008 6.842565 21 C 6.536860 8.789924 3.730632 4.829830 7.715282 22 C 7.260571 9.511194 4.874980 3.508203 8.330789 23 C 7.182159 9.390762 5.085883 2.591264 8.158192 24 C 6.356260 8.521665 4.248213 3.509325 7.333395 25 C 5.523096 7.716472 2.867575 4.831462 6.634407 26 C 4.024350 4.365369 4.423074 11.339433 4.652807 27 C 4.398198 4.471398 5.180075 11.507106 4.775509 28 C 5.483747 5.047999 6.529368 12.820884 5.623654 29 C 6.175338 5.506990 7.203678 13.910734 6.298129 30 C 5.915795 5.416898 6.684520 13.782179 6.205073 31 C 4.909005 4.866026 5.359354 12.562638 5.432109 32 H 2.100039 2.150098 6.347619 9.643251 1.081838 33 H 3.230380 2.148552 6.153832 12.274435 3.145358 34 H 3.243619 5.022883 1.912372 8.158650 4.380863 35 H 5.082662 6.126277 3.320697 10.941708 6.139024 36 H 6.889745 8.921500 3.349247 7.712526 8.190134 37 H 6.907968 9.116584 4.071853 5.633648 8.111566 38 H 8.093504 10.325613 5.833750 3.490122 9.132604 39 H 6.614039 8.664787 4.888197 3.492589 7.469673 40 H 5.108718 7.194885 2.520191 5.646024 6.196264 41 H 4.188013 4.537487 4.923207 10.699308 4.577865 42 H 7.123005 6.232874 8.277093 14.912508 7.123524 43 H 6.712355 6.088912 7.445594 14.694866 6.974693 44 H 3.258276 3.957386 4.081758 10.967691 4.116032 45 H 2.516941 4.185358 2.759495 9.211202 3.746530 46 H 5.632352 6.953055 2.986136 9.629654 6.658038 47 H 6.632451 7.913461 3.468438 10.538474 7.736457 48 H 6.078368 6.931864 4.176265 11.318947 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205952 4.782511 4.812234 3.912267 4.669648 18 C 6.666156 4.379556 4.264954 3.667700 4.343322 19 C 10.368309 8.960331 8.921264 8.914422 9.256570 20 C 7.381183 5.359483 5.277400 4.930074 5.474197 21 C 8.374837 6.405216 6.524108 6.142549 6.763522 22 C 9.253546 7.483988 7.589962 7.340137 7.878860 23 C 9.250481 7.671634 7.622061 7.537871 7.927691 24 C 8.360649 6.825194 6.589761 6.593711 6.867657 25 C 7.383502 5.626576 5.334341 5.232065 5.558027 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356188 4.392498 3.848307 4.420305 4.635633 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861182 5.902126 34 H 4.384347 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125004 5.740464 5.871531 4.948570 5.669215 37 H 8.621394 6.561158 6.817627 6.309323 7.040838 38 H 10.093704 8.347107 8.552898 8.271613 8.857396 39 H 8.606928 7.280568 6.930179 7.069571 7.210351 40 H 6.829361 5.135991 4.615293 4.607071 4.786773 41 H 4.007824 3.822480 2.724038 3.860045 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058685 43 H 5.004202 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975421 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750405 10.284735 6.757689 27 C 4.868814 7.231235 6.547115 10.517682 7.363235 28 C 6.123172 8.523829 7.899754 11.852432 8.742905 29 C 6.573631 8.983752 8.546845 12.902634 9.541018 30 C 5.868765 8.213551 7.959217 12.722954 9.089302 31 C 4.527306 6.851786 6.606905 11.482587 7.761153 32 H 6.761396 7.935453 7.048815 8.888705 7.142671 33 H 5.722140 7.618963 7.213459 11.283113 8.076526 34 H 2.428646 4.176597 3.161359 7.096286 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826118 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066774 4.646563 2.673442 3.406810 39 H 6.183016 5.881498 4.632037 2.674445 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661646 13.617505 9.866469 44 H 3.378941 5.135205 5.003149 9.874851 6.123350 45 H 2.552589 3.919496 3.531088 8.120790 4.475394 46 H 2.763942 4.792919 4.183512 8.565964 5.078976 47 H 2.689583 4.480670 4.392887 9.428871 5.578470 48 H 3.434301 5.703892 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031571 9.072283 9.025012 7.915826 6.705346 27 C 8.696287 9.603542 9.356626 8.133937 7.049399 28 C 10.079072 10.986593 10.715479 9.471066 8.410973 29 C 10.840790 11.847962 11.703193 10.513516 9.372099 30 C 10.323633 11.430720 11.448784 10.353763 9.123387 31 C 8.969965 10.100851 10.180205 9.137463 7.875334 32 H 7.923994 8.372066 8.095477 7.325213 6.817622 33 H 9.097308 10.060787 10.115155 9.208459 8.151337 34 H 5.105035 5.998756 5.843249 4.725092 3.531852 35 H 6.800764 8.070044 8.397788 7.540981 6.166327 36 H 2.928439 4.248957 5.272061 5.286507 4.290295 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247981 9.040588 8.662396 7.387655 6.404429 42 H 11.918167 12.914331 12.740726 11.530514 10.411033 43 H 11.054342 12.213634 12.314749 11.265664 10.002667 44 H 7.090171 8.247376 8.557007 7.778489 6.542485 45 H 5.419021 6.518354 6.813479 6.092257 4.902034 46 H 6.434162 7.420867 7.299969 6.144546 4.914870 47 H 6.773737 7.929619 8.085241 7.122459 5.811287 48 H 7.826406 8.928557 8.928058 7.816284 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608484 6.429644 7.194217 7.206758 33 H 3.141582 3.656973 4.065557 4.061784 3.593017 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336231 9.142094 10.511779 11.159780 10.518193 38 H 10.051649 10.628426 12.013643 12.845592 12.382248 39 H 8.137881 8.171026 9.453969 10.588980 10.571207 40 H 5.884049 6.111583 7.450794 8.461077 8.304391 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321327 3.651797 4.733613 5.439410 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187352 3.924477 4.233582 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012214 4.960216 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849495 8.739702 8.543089 5.218980 5.204583 37 H 9.141260 8.386725 9.278513 5.635019 6.814621 38 H 11.036394 9.131600 10.904499 7.023355 8.939199 39 H 9.432222 7.372403 9.479913 5.012376 8.078920 40 H 7.115626 6.447190 7.558627 2.743501 5.623989 41 H 3.368800 5.267290 4.217312 3.169807 4.519809 42 H 3.389592 7.975408 4.828791 6.929638 6.059533 43 H 2.135646 7.996791 4.100764 6.553033 4.571490 44 H 2.804011 5.153283 2.682094 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553411 3.023849 46 H 4.246710 7.401177 6.238233 2.643508 3.062083 47 H 4.425517 8.584373 6.822371 3.876357 2.513193 48 H 3.063950 7.871555 5.722853 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305975 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301102 4.958709 4.304702 0.000000 40 H 4.762732 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804685 10.087227 7.322773 5.421488 42 H 11.087156 12.242945 13.917240 11.564541 9.479887 43 H 9.721112 11.165621 13.133885 11.535408 9.225496 44 H 6.026067 7.104848 9.056897 8.291848 6.097283 45 H 4.824833 5.524817 7.339152 6.661940 4.586966 46 H 5.804353 6.869478 8.445806 6.372187 4.036753 47 H 5.371361 6.958463 8.858174 7.542254 5.155854 48 H 6.700584 8.106198 9.917872 8.081846 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394839 6.057779 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906838 4.821750 48 H 3.550199 5.130729 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828890756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000029 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 446. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 446. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2414 2235. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000113 0.000000191 0.000000012 2 9 0.000000233 0.000000818 0.000000468 3 9 -0.000000010 0.000000750 0.000000102 4 8 -0.000000006 0.000000085 -0.000000137 5 7 0.000000169 0.000000085 0.000000494 6 7 0.000000488 -0.000000452 0.000000368 7 7 0.000000465 -0.000000134 0.000000763 8 7 -0.000000170 -0.000000098 -0.000000213 9 7 -0.000000446 -0.000001657 -0.000000905 10 6 0.000000457 -0.000000360 0.000000542 11 6 0.000000565 -0.000000027 0.000000633 12 6 0.000000308 0.000000075 0.000000352 13 6 0.000000093 0.000000414 0.000000135 14 6 -0.000000062 0.000000406 -0.000000008 15 6 -0.000000236 0.000000599 -0.000000201 16 6 -0.000000024 0.000000196 -0.000000104 17 6 -0.000000071 -0.000000099 -0.000000262 18 6 -0.000000186 -0.000000318 -0.000000073 19 6 -0.000000263 -0.000001553 -0.000000661 20 6 -0.000000223 -0.000000560 -0.000000349 21 6 -0.000000217 -0.000000761 -0.000000519 22 6 -0.000000265 -0.000001056 -0.000000514 23 6 -0.000000387 -0.000001110 -0.000000612 24 6 -0.000000374 -0.000000914 -0.000000770 25 6 -0.000000320 -0.000000645 -0.000000501 26 6 0.000000116 0.000000531 0.000000227 27 6 0.000000057 0.000000520 0.000000092 28 6 -0.000000005 0.000000775 0.000000239 29 6 0.000000165 0.000001008 0.000000368 30 6 0.000000235 0.000001015 0.000000440 31 6 0.000000139 0.000000832 0.000000366 32 1 0.000000465 -0.000000619 0.000000529 33 1 0.000000501 0.000000304 0.000000759 34 1 -0.000000077 -0.000000106 -0.000000006 35 1 0.000000021 0.000000600 0.000000148 36 1 -0.000000063 -0.000000237 -0.000000208 37 1 -0.000000097 -0.000000731 -0.000000298 38 1 -0.000000210 -0.000001245 -0.000000503 39 1 -0.000000396 -0.000001003 -0.000000719 40 1 -0.000000322 -0.000000477 -0.000000503 41 1 -0.000000052 0.000000347 -0.000000006 42 1 0.000000162 0.000001180 0.000000439 43 1 0.000000277 0.000001211 0.000000604 44 1 0.000000331 0.000000283 0.000000478 45 1 0.000000216 -0.000000020 0.000000353 46 1 -0.000000317 0.000000457 -0.000000360 47 1 -0.000000329 0.000000688 -0.000000316 48 1 -0.000000220 0.000000812 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001657 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000035 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 5.00D-11 DEPred=-1.06D-11 R=-4.73D+00 Trust test=-4.73D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.51491056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.565593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975534 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117576 10.929016 5.949307 7 7 0 2.699227 12.613272 4.557543 8 7 0 -0.488850 7.381086 6.490149 9 7 0 3.764182 4.213638 11.972958 10 6 0 3.042221 11.800591 5.588987 11 6 0 1.476783 12.202168 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694081 11.262084 20 6 0 0.123378 6.438856 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268882 5.361902 9.013072 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996890 11.854823 6.094992 33 1 0 0.828064 12.596900 3.501721 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211719 8.974568 4.140774 36 1 0 -2.733752 7.069968 8.956132 37 1 0 -1.028777 6.770035 10.479513 38 1 0 0.624093 5.737053 11.975685 39 1 0 3.197508 4.971210 8.610944 40 1 0 1.519674 5.988948 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575996 11.482671 0.371981 44 1 0 -0.940588 11.085158 4.835918 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513196 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884177 5.596077 2.841718 0.000000 6 N 5.924575 5.184266 6.195306 3.083100 1.348469 7 N 7.625229 5.329495 5.637039 4.488333 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371711 9 N 9.343262 12.684793 13.144406 9.009733 10.158722 10 C 7.206050 5.845273 6.167903 4.057590 2.080651 11 C 6.591854 4.021892 5.238929 3.800818 1.344810 12 C 4.083772 3.010826 5.824291 2.419702 1.444407 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345491 8.773194 4.072118 5.333788 19 C 8.183772 11.568648 12.244535 7.975554 9.159446 20 C 3.979953 7.629227 9.471604 4.749108 6.043872 21 C 4.695788 8.720689 10.828837 6.073232 7.042195 22 C 6.069738 9.945701 11.625137 6.959512 7.950907 23 C 6.759702 10.211073 11.205365 6.762099 7.992363 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146142 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679084 32 H 7.991431 6.920445 6.814203 4.782423 3.122707 33 H 6.776754 3.415750 5.039142 4.288995 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732404 11.359610 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118225 9.741432 9.737791 5.790574 7.452477 40 H 4.921525 7.361530 7.951039 3.614003 5.602432 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361161 2.554501 4.507395 5.764526 5.439583 44 H 4.149050 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472431 2.619523 5.173624 47 H 3.462976 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469747 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424529 0.000000 9 N 9.170168 11.255059 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941738 0.000000 11 C 2.201628 1.321097 5.659482 11.329784 2.085210 12 C 2.430540 3.599550 3.369459 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286283 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923214 3.169514 10.357367 6.774981 16 C 4.705469 6.423626 1.304161 8.888376 5.976507 17 C 6.020393 8.031611 2.305366 7.756216 7.336379 18 C 5.232961 7.358981 1.377499 6.858758 6.538025 19 C 8.236734 10.379947 6.482612 1.162374 9.093425 20 C 5.620831 7.858186 2.461103 5.390008 6.842567 21 C 6.536835 8.789896 3.730628 4.829831 7.715257 22 C 7.260547 9.511169 4.874978 3.508204 8.330765 23 C 7.182155 9.390763 5.085882 2.591265 8.158193 24 C 6.356281 8.521696 4.248215 3.509325 7.333425 25 C 5.523121 7.716504 2.867578 4.831462 6.634439 26 C 4.024338 4.365368 4.423073 11.339430 4.652798 27 C 4.398180 4.471400 5.180076 11.507104 4.775496 28 C 5.483728 5.047998 6.529368 12.820882 5.623637 29 C 6.175322 5.506983 7.203679 13.910732 6.298112 30 C 5.915783 5.416890 6.684519 13.782176 6.205060 31 C 4.908995 4.866020 5.359353 12.562634 5.432099 32 H 2.100039 2.150098 6.347625 9.643254 1.081838 33 H 3.230380 2.148552 6.153834 12.274433 3.145358 34 H 3.243615 5.022893 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921494 3.349247 7.712523 8.190135 37 H 6.907925 9.116532 4.071846 5.633649 8.111520 38 H 8.093466 10.325570 5.833746 3.490123 9.132564 39 H 6.614076 8.664840 4.888201 3.492588 7.469724 40 H 5.108768 7.194946 2.520197 5.646024 6.196323 41 H 4.187994 4.537494 4.923208 10.699308 4.577854 42 H 7.122987 6.232867 8.277094 14.912506 7.123505 43 H 6.712345 6.088901 7.445593 14.694863 6.974680 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516947 4.185358 2.759491 9.211190 3.746534 46 H 5.632345 6.953062 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538479 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368307 8.960322 8.921260 8.914421 9.256573 20 C 7.381179 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405188 6.524094 6.142544 6.763528 22 C 9.253519 7.483963 7.589949 7.340133 7.878866 23 C 9.250479 7.671624 7.622057 7.537870 7.927693 24 C 8.360673 6.825201 6.589767 6.593713 6.867655 25 C 7.383528 5.626587 5.334350 5.232068 5.558025 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384357 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871529 4.948571 5.669219 37 H 8.621342 6.561115 6.817603 6.309315 7.040846 38 H 10.093661 8.347073 8.552879 8.271608 8.857403 39 H 8.606972 7.280587 6.930193 7.069575 7.210347 40 H 6.829414 5.136021 4.615315 4.607077 4.786765 41 H 4.007837 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761401 7.935459 7.048821 8.888709 7.142676 33 H 5.722139 7.618951 7.213453 11.283111 8.076521 34 H 2.428648 4.176598 3.161359 7.096284 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623496 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874840 6.123339 45 H 2.552589 3.919489 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049410 28 C 10.079061 10.986584 10.715478 9.471076 8.410984 29 C 10.840779 11.847952 11.703191 10.513525 9.372109 30 C 10.323619 11.430708 11.448782 10.353770 9.123395 31 C 8.969951 10.100839 10.180202 9.137470 7.875343 32 H 7.923971 8.372044 8.095482 7.325246 6.817658 33 H 9.097276 10.060759 10.115152 9.208482 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070040 8.397787 7.540983 6.166330 36 H 2.928444 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918156 12.914321 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265671 10.002675 44 H 7.090142 8.247349 8.556996 7.778494 6.542493 45 H 5.418990 6.518326 6.813467 6.092263 4.902044 46 H 6.434169 7.420874 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085246 7.122454 5.811281 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429621 7.194195 7.206741 33 H 3.141598 3.656999 4.065583 4.061802 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137897 8.171044 9.453987 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430345 46 H 3.321330 3.651801 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012215 4.960230 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739708 8.543073 5.218980 5.204583 37 H 9.141237 8.386681 9.278458 5.635001 6.814612 38 H 11.036376 9.131562 10.904456 7.023340 8.939193 39 H 9.432236 7.372459 9.479956 5.012390 8.078925 40 H 7.115645 6.447253 7.558677 2.743528 5.623995 41 H 3.368800 5.267272 4.217340 3.169807 4.519809 42 H 3.389592 7.975383 4.828809 6.929638 6.059533 43 H 2.135645 7.996775 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023853 46 H 4.246712 7.401173 6.238248 2.643507 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063952 7.871547 5.722866 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322792 5.421513 42 H 11.087156 12.242925 13.917223 11.564558 9.479907 43 H 9.721110 11.165598 13.133866 11.535422 9.225514 44 H 6.026056 7.104803 9.056860 8.291864 6.097308 45 H 4.824826 5.524770 7.339114 6.661957 4.586995 46 H 5.804357 6.869487 8.445815 6.372180 4.036741 47 H 5.371368 6.958483 8.858191 7.542244 5.155837 48 H 6.700588 8.106203 9.917877 8.081842 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906835 4.821751 48 H 3.550199 5.130733 4.544281 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830307899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000028 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3050 2477. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000028 0.000000271 -0.000000089 2 9 0.000000277 0.000000811 0.000000487 3 9 -0.000000002 0.000000736 0.000000098 4 8 -0.000000090 0.000000071 0.000000089 5 7 0.000000611 -0.000000186 0.000000541 6 7 0.000000144 -0.000000169 0.000000352 7 7 0.000000699 -0.000000107 0.000000630 8 7 -0.000000219 -0.000000006 -0.000000218 9 7 -0.000000482 -0.000001673 -0.000000920 10 6 0.000000420 -0.000000505 0.000000616 11 6 0.000000272 0.000000083 0.000000689 12 6 0.000000224 0.000000198 0.000000395 13 6 0.000000019 0.000000189 0.000000108 14 6 -0.000000065 0.000000466 0.000000047 15 6 -0.000000241 0.000000614 -0.000000244 16 6 0.000000031 0.000000111 0.000000018 17 6 -0.000000169 -0.000000178 -0.000000048 18 6 -0.000000027 -0.000000214 -0.000000522 19 6 -0.000000292 -0.000001471 -0.000000696 20 6 -0.000000196 -0.000000591 -0.000000403 21 6 -0.000000176 -0.000000822 -0.000000283 22 6 -0.000000319 -0.000001069 -0.000000497 23 6 -0.000000333 -0.000001147 -0.000000729 24 6 -0.000000323 -0.000000919 -0.000000626 25 6 -0.000000274 -0.000000626 -0.000000538 26 6 0.000000067 0.000000563 0.000000187 27 6 -0.000000054 0.000000557 0.000000191 28 6 0.000000111 0.000000737 0.000000187 29 6 0.000000115 0.000001022 0.000000349 30 6 0.000000162 0.000001036 0.000000511 31 6 0.000000264 0.000000725 0.000000433 32 1 0.000000492 -0.000000609 0.000000538 33 1 0.000000520 0.000000306 0.000000717 34 1 -0.000000063 0.000000006 -0.000000238 35 1 0.000000047 0.000000580 0.000000141 36 1 -0.000000181 -0.000000234 -0.000000158 37 1 -0.000000143 -0.000000771 -0.000000290 38 1 -0.000000237 -0.000001274 -0.000000524 39 1 -0.000000402 -0.000000965 -0.000000737 40 1 -0.000000296 -0.000000459 -0.000000477 41 1 -0.000000049 0.000000346 -0.000000022 42 1 0.000000164 0.000001189 0.000000405 43 1 0.000000288 0.000001213 0.000000585 44 1 0.000000350 0.000000290 0.000000540 45 1 0.000000252 -0.000000059 0.000000242 46 1 -0.000000334 0.000000449 -0.000000361 47 1 -0.000000307 0.000000699 -0.000000315 48 1 -0.000000226 0.000000784 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000043 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.64D-11 DEPred=-9.57D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.28633381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12632 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.220721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975542 6.693357 2 9 0 -1.999296 10.813153 2.800566 3 9 0 2.382590 9.366898 -0.039974 4 8 0 1.081470 8.427451 4.474815 5 7 0 1.112735 11.201110 5.092205 6 7 0 2.117570 10.929027 5.949320 7 7 0 2.699246 12.613257 4.557535 8 7 0 -0.488849 7.381095 6.490153 9 7 0 3.764183 4.213632 11.972955 10 6 0 3.042224 11.800590 5.588997 11 6 0 1.476804 12.202156 4.271306 12 6 0 -0.110675 10.433591 5.114460 13 6 0 -0.055621 9.193682 4.182002 14 6 0 -1.352212 8.341267 4.377543 15 6 0 -1.363544 7.116948 3.455198 16 6 0 -1.474794 7.893221 5.807163 17 6 0 -2.183720 7.277526 8.049448 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979998 4.694076 11.262083 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.115000 6.362595 10.059538 22 6 0 0.815601 5.789110 10.909365 23 6 0 2.015265 5.284082 10.388635 24 6 0 2.268900 5.361938 9.013076 25 6 0 1.328609 5.934769 8.171811 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182919 9.292702 1.975275 28 6 0 1.296060 9.724343 0.662982 29 6 0 0.330571 10.509346 0.053106 30 6 0 -0.787962 10.870526 0.796542 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996887 11.854825 6.095012 33 1 0 0.828096 12.596879 3.501692 34 1 0 0.904309 7.985734 5.327961 35 1 0 -2.211720 8.974577 4.140780 36 1 0 -2.733753 7.069973 8.956135 37 1 0 -1.028807 6.769967 10.479509 38 1 0 0.624064 5.736983 11.975676 39 1 0 3.197539 4.971275 8.610951 40 1 0 1.519705 5.989015 7.105931 41 1 0 1.957297 8.680197 2.419936 42 1 0 0.453403 10.828070 -0.975822 43 1 0 -1.576000 11.482664 0.371976 44 1 0 -0.940584 11.085170 4.835911 45 1 0 -0.253853 10.109022 6.146632 46 1 0 -0.481171 6.499094 3.637255 47 1 0 -2.256682 6.513203 3.635053 48 1 0 -1.363562 7.424956 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912921 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439572 3.884180 5.596081 2.841713 0.000000 6 N 5.924569 5.184270 6.195330 3.083107 1.348469 7 N 7.625233 5.329505 5.637039 4.488320 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371710 9 N 9.343263 12.684798 13.144406 9.009736 10.158728 10 C 7.206046 5.845280 6.167924 4.057588 2.080651 11 C 6.591862 4.021899 5.238919 3.800802 1.344810 12 C 4.083777 3.010824 5.824293 2.419701 1.444407 13 C 4.031166 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712787 3.807185 5.595714 2.955526 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331305 9.521313 4.976123 5.916621 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159451 20 C 3.979954 7.629231 9.471603 4.749109 6.043877 21 C 4.695787 8.720706 10.828847 6.073246 7.042227 22 C 6.069737 9.945716 11.625147 6.959524 7.950936 23 C 6.759703 10.211077 11.205364 6.762101 7.992368 24 C 6.292600 9.302071 9.900017 5.603854 7.127824 25 C 4.977785 7.982722 8.962354 4.465683 6.104500 26 C 5.259929 2.372855 3.623704 2.356658 3.012488 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672523 29 C 7.833790 3.615124 2.350454 4.944658 5.146148 30 C 6.920198 2.342378 3.607361 4.795110 4.708997 31 C 5.599938 1.353007 4.065834 3.683851 3.679089 32 H 7.991424 6.920453 6.814234 4.782425 3.122707 33 H 6.776768 3.415758 5.039110 4.288973 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241675 10.601075 6.039943 6.840447 37 H 4.419717 8.732431 11.359630 6.576996 7.296867 38 H 6.766780 10.808893 12.674563 7.981903 8.802140 39 H 7.118228 9.741417 9.737769 5.790555 7.452438 40 H 4.921529 7.361511 7.951014 3.613973 5.602380 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115132 43 H 7.361163 2.554501 4.507395 5.764526 5.439590 44 H 4.149061 2.310302 6.145747 3.358953 2.072497 45 H 3.492326 3.839079 6.765772 2.721349 2.042556 46 H 4.205333 4.649286 5.472425 2.619525 5.173622 47 H 3.462970 4.387731 6.570558 3.938630 5.954220 48 H 4.608685 3.469744 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435509 6.424523 0.000000 9 N 9.170172 11.255055 7.627727 0.000000 10 C 1.320773 1.357193 5.728220 9.941735 0.000000 11 C 2.201628 1.321097 5.659479 11.329784 2.085211 12 C 2.430539 3.599551 3.369463 10.037001 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733301 6.923209 3.169514 10.357366 6.774983 16 C 4.705465 6.423622 1.304161 8.888377 5.976502 17 C 6.020389 8.031615 2.305366 7.756217 7.336376 18 C 5.232958 7.358980 1.377499 6.858758 6.538020 19 C 8.236737 10.379942 6.482613 1.162374 9.093421 20 C 5.620830 7.858185 2.461103 5.390009 6.842563 21 C 6.536862 8.789926 3.730632 4.829831 7.715283 22 C 7.260573 9.511196 4.874981 3.508204 8.330790 23 C 7.182157 9.390759 5.085883 2.591265 8.158189 24 C 6.356255 8.521659 4.248213 3.509325 7.333389 25 C 5.523091 7.716466 2.867575 4.831463 6.634400 26 C 4.024351 4.365369 4.423074 11.339434 4.652809 27 C 4.398200 4.471398 5.180075 11.507106 4.775511 28 C 5.483750 5.048000 6.529367 12.820884 5.623657 29 C 6.175341 5.506992 7.203678 13.910734 6.298132 30 C 5.915797 5.416900 6.684520 13.782180 6.205076 31 C 4.909006 4.866028 5.359354 12.562638 5.432111 32 H 2.100039 2.150098 6.347616 9.643247 1.081838 33 H 3.230380 2.148552 6.153832 12.274434 3.145358 34 H 3.243618 5.022880 1.912372 8.158651 4.380862 35 H 5.082661 6.126278 3.320697 10.941709 6.139024 36 H 6.889744 8.921500 3.349247 7.712526 8.190132 37 H 6.907972 9.116589 4.071854 5.633648 8.111570 38 H 8.093507 10.325616 5.833751 3.490123 9.132607 39 H 6.614032 8.664777 4.888197 3.492589 7.469664 40 H 5.108710 7.194875 2.520191 5.646024 6.196254 41 H 4.188015 4.537486 4.923207 10.699309 4.577867 42 H 7.123007 6.232877 8.277093 14.912508 7.123527 43 H 6.712357 6.088915 7.445594 14.694867 6.974696 44 H 3.258276 3.957387 4.081759 10.967692 4.116032 45 H 2.516940 4.185358 2.759496 9.211204 3.746530 46 H 5.632353 6.953054 2.986136 9.629655 6.658038 47 H 6.632451 7.913461 3.468438 10.538475 7.736457 48 H 6.078368 6.931864 4.176265 11.318947 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205953 4.782512 4.812234 3.912267 4.669648 18 C 6.666156 4.379557 4.264954 3.667700 4.343321 19 C 10.368307 8.960332 8.921265 8.914422 9.256571 20 C 7.381182 5.359484 5.277400 4.930074 5.474197 21 C 8.374840 6.405219 6.524110 6.142549 6.763522 22 C 9.253549 7.483991 7.589963 7.340137 7.878860 23 C 9.250480 7.671635 7.622062 7.537871 7.927691 24 C 8.360644 6.825193 6.589760 6.593711 6.867658 25 C 7.383497 5.626574 5.334340 5.232065 5.558028 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661768 28 C 4.380894 4.722032 3.806855 4.766992 4.654940 29 C 4.687502 5.081116 4.350621 5.121824 5.094371 30 C 4.356190 4.392498 3.848307 4.420305 4.635633 31 C 3.665468 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626285 7.625636 33 H 1.081173 2.856943 3.581274 4.861182 5.902126 34 H 4.384345 2.658529 1.921932 2.474184 3.066788 35 H 4.903011 2.737000 2.167596 1.093569 2.154115 36 H 8.125005 5.740465 5.871531 4.948570 5.669214 37 H 8.621400 6.561163 6.817630 6.309323 7.040837 38 H 10.093708 8.347111 8.552900 8.271614 8.857395 39 H 8.606920 7.280565 6.930177 7.069570 7.210353 40 H 6.829353 5.135987 4.615290 4.607071 4.786775 41 H 4.007822 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172759 6.058685 43 H 5.004204 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731488 4.174654 46 H 6.063052 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798746 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213552 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482588 7.761153 32 H 6.761395 7.935451 7.048813 8.888701 7.142668 33 H 5.722141 7.618965 7.213459 11.283113 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826118 2.737998 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673443 3.406810 39 H 6.183016 5.881498 4.632037 2.674446 3.407197 40 H 3.778865 4.033093 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774742 8.661646 13.617506 9.866469 44 H 3.378943 5.135208 5.003151 9.874853 6.123352 45 H 2.552589 3.919498 3.531089 8.120792 4.475395 46 H 2.763942 4.792919 4.183512 8.565965 5.078976 47 H 2.689583 4.480669 4.392886 9.428871 5.578470 48 H 3.434301 5.703892 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031572 9.072284 9.025013 7.915825 6.705345 27 C 8.696289 9.603543 9.356626 8.133936 7.049397 28 C 10.079073 10.986595 10.715479 9.471065 8.410972 29 C 10.840792 11.847964 11.703193 10.513515 9.372098 30 C 10.323634 11.430721 11.448785 10.353762 9.123386 31 C 8.969967 10.100853 10.180206 9.137462 7.875333 32 H 7.923994 8.372065 8.095474 7.325205 6.817615 33 H 9.097311 10.060789 10.115154 9.208455 8.151333 34 H 5.105036 5.998758 5.843249 4.725091 3.531851 35 H 6.800764 8.070044 8.397788 7.540981 6.166326 36 H 2.928438 4.248956 5.272061 5.286508 4.290295 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247982 9.040589 8.662396 7.387654 6.404427 42 H 11.918168 12.914332 12.740726 11.530513 10.411032 43 H 11.054343 12.213635 12.314750 11.265663 10.002666 44 H 7.090175 8.247380 8.557009 7.778489 6.542484 45 H 5.419025 6.518358 6.813481 6.092257 4.902032 46 H 6.434161 7.420867 7.299970 6.144547 4.914872 47 H 6.773736 7.929618 8.085241 7.122460 5.811288 48 H 7.826405 8.928557 8.928058 7.816285 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608487 6.429648 7.194221 7.206761 33 H 3.141580 3.656970 4.065554 4.061782 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294930 8.307421 9.594867 10.024136 9.209195 37 H 8.336233 9.142096 10.511781 11.159782 10.518195 38 H 10.051652 10.628428 12.013645 12.845594 12.382250 39 H 8.137879 8.171024 9.453967 10.588978 10.571205 40 H 5.884047 6.111580 7.450791 8.461074 8.304389 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047947 45 H 3.459785 4.486749 5.711447 6.134564 5.430343 46 H 3.321327 3.651797 4.733612 5.439409 5.222374 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187352 3.924476 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471038 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012213 4.960214 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849495 8.739700 8.543091 5.218980 5.204583 37 H 9.141263 8.386728 9.278519 5.635022 6.814622 38 H 11.036397 9.131602 10.904504 7.023356 8.939200 39 H 9.432220 7.372393 9.479906 5.012374 8.078920 40 H 7.115624 6.447180 7.558620 2.743498 5.623988 41 H 3.368800 5.267292 4.217308 3.169806 4.519809 42 H 3.389592 7.975412 4.828790 6.929638 6.059533 43 H 2.135646 7.996794 4.100765 6.553033 4.571491 44 H 2.804011 5.153283 2.682095 3.640364 2.560001 45 H 4.103360 4.595572 3.788899 2.553412 3.023848 46 H 4.246709 7.401177 6.238232 2.643509 3.062083 47 H 4.425516 8.584372 6.822371 3.876357 2.513193 48 H 3.063949 7.871556 5.722852 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305973 0.000000 38 H 4.708442 2.457144 0.000000 39 H 6.301103 4.958710 4.304702 0.000000 40 H 4.762733 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804687 10.087229 7.322770 5.421485 42 H 11.087156 12.242947 13.917242 11.564539 9.479884 43 H 9.721112 11.165624 13.133888 11.535406 9.225494 44 H 6.026069 7.104854 9.056902 8.291846 6.097280 45 H 4.824835 5.524822 7.339156 6.661938 4.586962 46 H 5.804353 6.869476 8.445805 6.372188 4.036756 47 H 5.371360 6.958461 8.858172 7.542256 5.155858 48 H 6.700584 8.106197 9.917872 8.081847 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982102 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057778 4.762345 4.402298 47 H 4.891829 6.871886 5.983857 4.906838 4.821749 48 H 3.550199 5.130729 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828727520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000031 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2488 507. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3050 2477. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000107 0.000000176 0.000000037 2 9 0.000000221 0.000000822 0.000000474 3 9 -0.000000023 0.000000753 0.000000113 4 8 0.000000004 0.000000080 -0.000000158 5 7 0.000000132 0.000000107 0.000000471 6 7 0.000000507 -0.000000486 0.000000395 7 7 0.000000411 -0.000000154 0.000000761 8 7 -0.000000112 -0.000000144 -0.000000157 9 7 -0.000000411 -0.000001677 -0.000000874 10 6 0.000000475 -0.000000326 0.000000519 11 6 0.000000621 -0.000000010 0.000000634 12 6 0.000000314 0.000000065 0.000000341 13 6 0.000000112 0.000000412 0.000000155 14 6 -0.000000051 0.000000398 -0.000000029 15 6 -0.000000239 0.000000604 -0.000000196 16 6 -0.000000097 0.000000236 -0.000000163 17 6 -0.000000036 -0.000000099 -0.000000285 18 6 -0.000000231 -0.000000325 0.000000008 19 6 -0.000000368 -0.000001493 -0.000000758 20 6 -0.000000231 -0.000000554 -0.000000351 21 6 -0.000000195 -0.000000765 -0.000000553 22 6 -0.000000217 -0.000001076 -0.000000528 23 6 -0.000000383 -0.000001112 -0.000000603 24 6 -0.000000372 -0.000000925 -0.000000718 25 6 -0.000000340 -0.000000643 -0.000000462 26 6 0.000000119 0.000000526 0.000000240 27 6 0.000000090 0.000000511 0.000000061 28 6 -0.000000020 0.000000788 0.000000226 29 6 0.000000174 0.000000999 0.000000383 30 6 0.000000250 0.000001012 0.000000426 31 6 0.000000107 0.000000859 0.000000340 32 1 0.000000458 -0.000000622 0.000000526 33 1 0.000000509 0.000000297 0.000000776 34 1 -0.000000085 -0.000000110 0.000000008 35 1 0.000000016 0.000000611 0.000000148 36 1 -0.000000046 -0.000000232 -0.000000238 37 1 -0.000000090 -0.000000729 -0.000000295 38 1 -0.000000204 -0.000001243 -0.000000515 39 1 -0.000000404 -0.000001002 -0.000000711 40 1 -0.000000317 -0.000000480 -0.000000518 41 1 -0.000000052 0.000000344 -0.000000001 42 1 0.000000161 0.000001178 0.000000449 43 1 0.000000279 0.000001209 0.000000608 44 1 0.000000324 0.000000286 0.000000471 45 1 0.000000203 -0.000000026 0.000000378 46 1 -0.000000307 0.000000455 -0.000000356 47 1 -0.000000333 0.000000688 -0.000000313 48 1 -0.000000220 0.000000818 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000510 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 0.000000041 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= 2.18D-11 DEPred=-1.22D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.32297849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 -0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11761 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11044 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D12 -3.10776 -0.00000 0.00000 -0.00000 -0.00000 -3.10776 D13 0.04405 0.00000 0.00000 0.00000 0.00000 0.04406 D14 -1.56599 0.00000 0.00000 0.00002 0.00002 -1.56598 D15 2.57151 0.00000 0.00000 0.00002 0.00002 2.57152 D16 0.53097 0.00000 0.00000 0.00002 0.00002 0.53099 D17 1.53438 0.00000 0.00000 0.00001 0.00001 1.53440 D18 -0.61130 0.00000 0.00000 0.00002 0.00002 -0.61129 D19 -2.65184 0.00000 0.00000 0.00002 0.00002 -2.65182 D20 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D25 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D26 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01353 0.00000 0.00000 0.00000 0.00000 0.01353 D29 3.14110 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.269404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975533 6.693351 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117577 10.929014 5.949306 7 7 0 2.699227 12.613272 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213640 11.972958 10 6 0 3.042221 11.800590 5.588987 11 6 0 1.476783 12.202167 4.271322 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277521 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694082 11.262085 20 6 0 0.123378 6.438856 8.679762 21 6 0 -0.114984 6.362633 10.059541 22 6 0 0.815617 5.789151 10.909370 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268882 5.361902 9.013072 25 6 0 1.328591 5.934731 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053112 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996890 11.854822 6.094992 33 1 0 0.828064 12.596900 3.501722 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211719 8.974568 4.140774 36 1 0 -2.733753 7.069967 8.956131 37 1 0 -1.028777 6.770037 10.479513 38 1 0 0.624094 5.737055 11.975685 39 1 0 3.197508 4.971210 8.610945 40 1 0 1.519674 5.988947 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453412 10.828087 -0.975815 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940588 11.085158 4.835919 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481165 6.499089 3.637249 47 1 0 -2.256676 6.513196 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924576 5.184266 6.195305 3.083099 1.348469 7 N 7.625229 5.329495 5.637039 4.488333 2.190217 8 N 2.553774 5.260562 7.404807 2.760861 4.371711 9 N 9.343262 12.684792 13.144406 9.009733 10.158721 10 C 7.206051 5.845273 6.167902 4.057590 2.080651 11 C 6.591854 4.021892 5.238930 3.800818 1.344810 12 C 4.083773 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072118 5.333788 19 C 8.183772 11.568647 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042194 22 C 6.069738 9.945700 11.625137 6.959511 7.950906 23 C 6.759702 10.211072 11.205365 6.762099 7.992362 24 C 6.292598 9.302077 9.900030 5.603864 7.127845 25 C 4.977783 7.982730 8.962368 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146142 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679084 32 H 7.991432 6.920445 6.814202 4.782423 3.122707 33 H 6.776755 3.415750 5.039143 4.288995 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732403 11.359610 6.576973 7.296813 38 H 6.766781 10.808870 12.674547 7.981885 8.802095 39 H 7.118225 9.741432 9.737791 5.790574 7.452477 40 H 4.921525 7.361531 7.951040 3.614003 5.602432 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115125 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472431 2.619522 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469747 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424529 0.000000 9 N 9.170166 11.255058 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329783 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295079 4.407249 2.966599 10.004532 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923214 3.169514 10.357368 6.774981 16 C 4.705469 6.423626 1.304161 8.888376 5.976507 17 C 6.020394 8.031611 2.305366 7.756216 7.336379 18 C 5.232960 7.358981 1.377499 6.858758 6.538024 19 C 8.236733 10.379946 6.482613 1.162374 9.093424 20 C 5.620830 7.858186 2.461103 5.390008 6.842566 21 C 6.536834 8.789894 3.730628 4.829831 7.715255 22 C 7.260546 9.511168 4.874978 3.508204 8.330764 23 C 7.182154 9.390762 5.085882 2.591265 8.158192 24 C 6.356280 8.521696 4.248215 3.509325 7.333424 25 C 5.523121 7.716504 2.867578 4.831462 6.634438 26 C 4.024337 4.365368 4.423073 11.339430 4.652798 27 C 4.398179 4.471400 5.180076 11.507105 4.775496 28 C 5.483727 5.047998 6.529368 12.820883 5.623637 29 C 6.175321 5.506983 7.203679 13.910732 6.298112 30 C 5.915782 5.416890 6.684519 13.782176 6.205059 31 C 4.908995 4.866021 5.359353 12.562634 5.432099 32 H 2.100039 2.150098 6.347624 9.643252 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243615 5.022892 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889749 8.921495 3.349247 7.712523 8.190136 37 H 6.907924 9.116531 4.071846 5.633649 8.111518 38 H 8.093465 10.325568 5.833746 3.490123 9.132563 39 H 6.614076 8.664840 4.888201 3.492588 7.469723 40 H 5.108768 7.194946 2.520197 5.646024 6.196323 41 H 4.187993 4.537494 4.923208 10.699308 4.577853 42 H 7.122987 6.232867 8.277094 14.912506 7.123505 43 H 6.712345 6.088901 7.445593 14.694863 6.974680 44 H 3.258280 3.957382 4.081752 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211190 3.746534 46 H 5.632345 6.953062 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538480 7.736456 48 H 6.078359 6.931866 4.176265 11.318949 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368306 8.960321 8.921260 8.914421 9.256573 20 C 7.381179 5.359474 5.277397 4.930074 5.474200 21 C 8.374805 6.405187 6.524093 6.142544 6.763528 22 C 9.253518 7.483962 7.589949 7.340133 7.878866 23 C 9.250478 7.671624 7.622057 7.537870 7.927694 24 C 8.360672 6.825201 6.589767 6.593713 6.867655 25 C 7.383528 5.626587 5.334350 5.232068 5.558025 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384357 2.658528 1.921933 2.474185 3.066788 35 H 4.903008 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621340 6.561114 6.817603 6.309314 7.040846 38 H 10.093660 8.347071 8.552879 8.271608 8.857404 39 H 8.606971 7.280587 6.930194 7.069575 7.210347 40 H 6.829414 5.136021 4.615315 4.607078 4.786765 41 H 4.007837 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172761 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722161 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722952 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761401 7.935459 7.048821 8.888708 7.142676 33 H 5.722139 7.618951 7.213452 11.283110 8.076520 34 H 2.428648 4.176598 3.161359 7.096284 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623496 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135195 5.003139 9.874839 6.123339 45 H 2.552589 3.919489 3.531079 8.120778 4.475382 46 H 2.763942 4.792923 4.183515 8.565968 5.078979 47 H 2.689585 4.480677 4.392892 9.428876 5.578476 48 H 3.434301 5.703896 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133947 7.049410 28 C 10.079061 10.986584 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180202 9.137470 7.875343 32 H 7.923970 8.372043 8.095480 7.325245 6.817657 33 H 9.097275 10.060757 10.115151 9.208481 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248959 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918155 12.914320 12.740725 11.530523 10.411043 43 H 11.054327 12.213621 12.314746 11.265671 10.002675 44 H 7.090141 8.247348 8.556995 7.778494 6.542493 45 H 5.418989 6.518325 6.813467 6.092263 4.902043 46 H 6.434170 7.420875 7.299973 6.144544 4.914867 47 H 6.773751 7.929633 8.085246 7.122455 5.811281 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608465 6.429620 7.194195 7.206741 33 H 3.141599 3.657000 4.065583 4.061803 3.593027 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336208 9.142074 10.511759 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137897 8.171044 9.453988 10.588998 10.571222 40 H 5.884071 6.111607 7.450816 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430345 46 H 3.321329 3.651801 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960230 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739709 8.543073 5.218980 5.204583 37 H 9.141236 8.386680 9.278457 5.635001 6.814611 38 H 11.036375 9.131560 10.904454 7.023340 8.939192 39 H 9.432237 7.372458 9.479956 5.012390 8.078925 40 H 7.115645 6.447252 7.558678 2.743528 5.623995 41 H 3.368800 5.267271 4.217340 3.169807 4.519809 42 H 3.389592 7.975383 4.828810 6.929638 6.059533 43 H 2.135645 7.996775 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023853 46 H 4.246712 7.401172 6.238249 2.643507 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063952 7.871547 5.722866 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087213 7.322792 5.421513 42 H 11.087156 12.242924 13.917223 11.564559 9.479907 43 H 9.721110 11.165597 13.133866 11.535422 9.225514 44 H 6.026056 7.104802 9.056859 8.291864 6.097308 45 H 4.824826 5.524768 7.339113 6.661957 4.586996 46 H 5.804357 6.869488 8.445816 6.372181 4.036742 47 H 5.371368 6.958484 8.858192 7.542244 5.155838 48 H 6.700588 8.106203 9.917878 8.081843 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906835 4.821751 48 H 3.550199 5.130733 4.544281 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830383301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000032 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1317. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2433 611. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000036 0.000000243 -0.000000032 2 9 0.000000255 0.000000815 0.000000504 3 9 -0.000000022 0.000000741 0.000000118 4 8 -0.000000064 0.000000072 0.000000069 5 7 0.000000501 -0.000000213 0.000000472 6 7 0.000000233 -0.000000224 0.000000478 7 7 0.000000643 -0.000000241 0.000000734 8 7 -0.000000057 -0.000000044 -0.000000219 9 7 -0.000000453 -0.000001694 -0.000000891 10 6 0.000000449 -0.000000363 0.000000471 11 6 0.000000417 0.000000225 0.000000666 12 6 0.000000177 0.000000171 0.000000379 13 6 0.000000026 0.000000147 0.000000137 14 6 -0.000000030 0.000000464 0.000000012 15 6 -0.000000247 0.000000609 -0.000000244 16 6 -0.000000123 0.000000165 -0.000000032 17 6 -0.000000191 -0.000000165 -0.000000081 18 6 -0.000000162 -0.000000208 -0.000000435 19 6 -0.000000415 -0.000001391 -0.000000809 20 6 -0.000000178 -0.000000594 -0.000000394 21 6 -0.000000183 -0.000000819 -0.000000253 22 6 -0.000000288 -0.000001077 -0.000000511 23 6 -0.000000262 -0.000001191 -0.000000669 24 6 -0.000000307 -0.000000940 -0.000000564 25 6 -0.000000256 -0.000000634 -0.000000554 26 6 0.000000053 0.000000566 0.000000207 27 6 -0.000000010 0.000000549 0.000000153 28 6 0.000000103 0.000000755 0.000000157 29 6 0.000000118 0.000001008 0.000000380 30 6 0.000000197 0.000001028 0.000000479 31 6 0.000000243 0.000000750 0.000000403 32 1 0.000000455 -0.000000633 0.000000534 33 1 0.000000493 0.000000298 0.000000718 34 1 -0.000000081 0.000000011 -0.000000233 35 1 0.000000035 0.000000591 0.000000143 36 1 -0.000000160 -0.000000223 -0.000000194 37 1 -0.000000132 -0.000000764 -0.000000294 38 1 -0.000000238 -0.000001257 -0.000000534 39 1 -0.000000418 -0.000000971 -0.000000749 40 1 -0.000000299 -0.000000470 -0.000000493 41 1 -0.000000048 0.000000341 -0.000000010 42 1 0.000000161 0.000001188 0.000000416 43 1 0.000000288 0.000001211 0.000000592 44 1 0.000000342 0.000000303 0.000000536 45 1 0.000000256 -0.000000076 0.000000272 46 1 -0.000000326 0.000000447 -0.000000356 47 1 -0.000000306 0.000000704 -0.000000310 48 1 -0.000000226 0.000000791 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001694 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000030 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= -4.09D-12 DEPred=-1.27D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.42345459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 -0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.549573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975539 6.693355 2 9 0 -1.999296 10.813151 2.800567 3 9 0 2.382594 9.366905 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112732 11.201109 5.092206 6 7 0 2.117572 10.929023 5.949315 7 7 0 2.699238 12.613264 4.557539 8 7 0 -0.488849 7.381091 6.490151 9 7 0 3.764182 4.213633 11.972956 10 6 0 3.042222 11.800591 5.588993 11 6 0 1.476795 12.202161 4.271312 12 6 0 -0.110675 10.433588 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352211 8.341264 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474794 7.893217 5.807161 17 6 0 -2.183720 7.277525 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979997 4.694077 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114993 6.362611 10.059540 22 6 0 0.815608 5.789127 10.909367 23 6 0 2.015264 5.284082 10.388635 24 6 0 2.268892 5.361921 9.013074 25 6 0 1.328601 5.934753 8.171809 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996887 11.854825 6.095004 33 1 0 0.828082 12.596888 3.501704 34 1 0 0.904309 7.985731 5.327960 35 1 0 -2.211720 8.974573 4.140777 36 1 0 -2.733753 7.069971 8.956134 37 1 0 -1.028794 6.769997 10.479511 38 1 0 0.624077 5.737013 11.975680 39 1 0 3.197525 4.971246 8.610948 40 1 0 1.519692 5.988985 7.105927 41 1 0 1.957300 8.680199 2.419937 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 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6.331304 9.521314 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244535 7.975556 9.159450 20 C 3.979954 7.629230 9.471604 4.749109 6.043875 21 C 4.695788 8.720699 10.828843 6.073240 7.042214 22 C 6.069737 9.945710 11.625143 6.959519 7.950924 23 C 6.759702 10.211076 11.205364 6.762100 7.992367 24 C 6.292599 9.302074 9.900023 5.603859 7.127835 25 C 4.977784 7.982726 8.962360 4.465689 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991426 6.920449 6.814221 4.782424 3.122707 33 H 6.776762 3.415755 5.039123 4.288982 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840444 37 H 4.419718 8.732420 11.359622 6.576987 7.296845 38 H 6.766780 10.808884 12.674556 7.981895 8.802122 39 H 7.118227 9.741424 9.737779 5.790564 7.452456 40 H 4.921527 7.361520 7.951025 3.613986 5.602403 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839081 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472428 2.619524 5.173623 47 H 3.462973 4.387732 6.570560 3.938629 5.954220 48 H 4.608687 3.469745 4.877632 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170172 11.255058 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941738 0.000000 11 C 2.201628 1.321097 5.659480 11.329785 2.085211 12 C 2.430540 3.599551 3.369462 10.036997 3.469098 13 C 3.295083 4.407247 2.966600 10.004535 4.286285 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733299 6.923211 3.169514 10.357366 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976504 17 C 6.020390 8.031613 2.305366 7.756217 7.336377 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236737 10.379945 6.482613 1.162374 9.093424 20 C 5.620831 7.858186 2.461103 5.390009 6.842565 21 C 6.536850 8.789913 3.730631 4.829831 7.715272 22 C 7.260562 9.511185 4.874980 3.508204 8.330780 23 C 7.182157 9.390762 5.085883 2.591265 8.158192 24 C 6.356268 8.521676 4.248214 3.509325 7.333406 25 C 5.523105 7.716483 2.867576 4.831462 6.634417 26 C 4.024346 4.365369 4.423074 11.339433 4.652805 27 C 4.398192 4.471399 5.180075 11.507106 4.775505 28 C 5.483741 5.047999 6.529368 12.820884 5.623649 29 C 6.175333 5.506988 7.203679 13.910734 6.298124 30 C 5.915791 5.416896 6.684520 13.782179 6.205069 31 C 4.909002 4.866025 5.359353 12.562637 5.432107 32 H 2.100039 2.150098 6.347620 9.643251 1.081838 33 H 3.230380 2.148553 6.153833 12.274435 3.145358 34 H 3.243617 5.022885 1.912372 8.158650 4.380863 35 H 5.082662 6.126277 3.320697 10.941708 6.139024 36 H 6.889745 8.921498 3.349247 7.712525 8.190133 37 H 6.907952 9.116565 4.071851 5.633648 8.111548 38 H 8.093490 10.325597 5.833749 3.490123 9.132589 39 H 6.614053 8.664806 4.888199 3.492589 7.469691 40 H 5.108736 7.194907 2.520193 5.646024 6.196285 41 H 4.188007 4.537489 4.923207 10.699309 4.577861 42 H 7.122999 6.232873 8.277093 14.912508 7.123518 43 H 6.712352 6.088909 7.445593 14.694866 6.974689 44 H 3.258277 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953057 2.986136 9.629655 6.658037 47 H 6.632450 7.913462 3.468439 10.538476 7.736456 48 H 6.078365 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669649 18 C 6.666154 4.379554 4.264953 3.667700 4.343322 19 C 10.368308 8.960329 8.921264 8.914422 9.256571 20 C 7.381182 5.359480 5.277399 4.930074 5.474198 21 C 8.374826 6.405207 6.524103 6.142547 6.763524 22 C 9.253537 7.483979 7.589958 7.340136 7.878862 23 C 9.250481 7.671631 7.622060 7.537871 7.927692 24 C 8.360658 6.825198 6.589764 6.593712 6.867656 25 C 7.383511 5.626581 5.334345 5.232067 5.558026 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687503 5.081116 4.350621 5.121824 5.094373 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861184 5.902130 34 H 4.384350 2.658529 1.921932 2.474184 3.066788 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125000 5.740461 5.871530 4.948571 5.669216 37 H 8.621375 6.561143 6.817619 6.309320 7.040841 38 H 10.093689 8.347095 8.552891 8.271611 8.857398 39 H 8.606944 7.280576 6.930185 7.069572 7.210350 40 H 6.829380 5.136002 4.615302 4.607074 4.786770 41 H 4.007828 3.822480 2.724038 3.860046 3.813595 42 H 5.519767 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812213 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707806 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517682 7.363234 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902634 9.541018 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606905 11.482587 7.761152 32 H 6.761397 7.935454 7.048816 8.888706 7.142672 33 H 5.722140 7.618959 7.213457 11.283113 8.076524 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774740 8.661645 13.617505 9.866468 44 H 3.378940 5.135202 5.003146 9.874849 6.123347 45 H 2.552589 3.919494 3.531085 8.120787 4.475391 46 H 2.763942 4.792921 4.183513 8.565966 5.078977 47 H 2.689584 4.480672 4.392888 9.428872 5.578472 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072279 9.025012 7.915829 6.705350 27 C 8.696283 9.603539 9.356626 8.133941 7.049403 28 C 10.079068 10.986590 10.715479 9.471070 8.410977 29 C 10.840786 11.847959 11.703193 10.513520 9.372103 30 C 10.323628 11.430716 11.448784 10.353766 9.123390 31 C 8.969961 10.100847 10.180204 9.137466 7.875338 32 H 7.923984 8.372056 8.095478 7.325224 6.817634 33 H 9.097297 10.060777 10.115154 9.208467 8.151346 34 H 5.105031 5.998753 5.843248 4.725095 3.531857 35 H 6.800762 8.070043 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247978 9.040585 8.662396 7.387659 6.404433 42 H 11.918163 12.914328 12.740726 11.530517 10.411037 43 H 11.054337 12.213629 12.314748 11.265667 10.002670 44 H 7.090162 8.247368 8.557004 7.778492 6.542489 45 H 5.419010 6.518345 6.813476 6.092261 4.902038 46 H 6.434164 7.420870 7.299970 6.144545 4.914869 47 H 6.773742 7.929624 8.085243 7.122457 5.811285 48 H 7.826407 8.928558 8.928058 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608478 6.429637 7.194211 7.206753 33 H 3.141588 3.656982 4.065566 4.061790 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594867 10.024135 9.209194 37 H 8.336223 9.142087 10.511772 11.159773 10.518185 38 H 10.051643 10.628421 12.013638 12.845586 12.382242 39 H 8.137887 8.171033 9.453976 10.588987 10.571213 40 H 5.884057 6.111592 7.450802 8.461085 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651799 4.733614 5.439411 5.222376 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012213 4.960220 0.000000 35 H 2.828394 7.117700 4.771790 3.478053 0.000000 36 H 7.849494 8.739703 8.543084 5.218980 5.204583 37 H 9.141252 8.386707 9.278493 5.635013 6.814618 38 H 11.036388 9.131584 10.904484 7.023350 8.939197 39 H 9.432227 7.372423 9.479929 5.012381 8.078922 40 H 7.115633 6.447212 7.558645 2.743511 5.623991 41 H 3.368800 5.267284 4.217321 3.169807 4.519809 42 H 3.389592 7.975400 4.828798 6.929638 6.059533 43 H 2.135646 7.996786 4.100766 6.553034 4.571490 44 H 2.804011 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023850 46 H 4.246711 7.401175 6.238239 2.643508 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063950 7.871553 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804678 10.087222 7.322780 5.421497 42 H 11.087156 12.242938 13.917234 11.564548 9.479894 43 H 9.721111 11.165613 13.133879 11.535413 9.225503 44 H 6.026064 7.104833 9.056885 8.291855 6.097293 45 H 4.824831 5.524800 7.339139 6.661948 4.586978 46 H 5.804354 6.869481 8.445809 6.372184 4.036749 47 H 5.371363 6.958470 8.858180 7.542250 5.155848 48 H 6.700586 8.106200 9.917874 8.081845 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394840 6.057780 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550200 5.130731 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829080600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000061 0.000000201 -0.000000006 2 9 0.000000242 0.000000817 0.000000476 3 9 -0.000000017 0.000000749 0.000000108 4 8 -0.000000013 0.000000091 -0.000000100 5 7 0.000000254 0.000000057 0.000000483 6 7 0.000000411 -0.000000431 0.000000375 7 7 0.000000475 -0.000000142 0.000000746 8 7 -0.000000114 -0.000000133 -0.000000186 9 7 -0.000000387 -0.000001702 -0.000000848 10 6 0.000000473 -0.000000352 0.000000531 11 6 0.000000531 0.000000004 0.000000641 12 6 0.000000281 0.000000110 0.000000351 13 6 0.000000082 0.000000359 0.000000129 14 6 -0.000000049 0.000000412 -0.000000011 15 6 -0.000000238 0.000000606 -0.000000201 16 6 -0.000000136 0.000000219 -0.000000112 17 6 -0.000000072 -0.000000120 -0.000000248 18 6 -0.000000184 -0.000000282 -0.000000102 19 6 -0.000000549 -0.000001363 -0.000000920 20 6 -0.000000211 -0.000000560 -0.000000378 21 6 -0.000000185 -0.000000783 -0.000000432 22 6 -0.000000121 -0.000001119 -0.000000560 23 6 -0.000000292 -0.000001167 -0.000000573 24 6 -0.000000381 -0.000000943 -0.000000557 25 6 -0.000000285 -0.000000664 -0.000000485 26 6 0.000000101 0.000000535 0.000000227 27 6 0.000000054 0.000000522 0.000000095 28 6 0.000000016 0.000000774 0.000000216 29 6 0.000000161 0.000001005 0.000000376 30 6 0.000000226 0.000001019 0.000000449 31 6 0.000000140 0.000000823 0.000000365 32 1 0.000000476 -0.000000624 0.000000534 33 1 0.000000513 0.000000297 0.000000773 34 1 -0.000000073 -0.000000099 -0.000000036 35 1 0.000000024 0.000000600 0.000000147 36 1 -0.000000084 -0.000000234 -0.000000210 37 1 -0.000000112 -0.000000726 -0.000000298 38 1 -0.000000223 -0.000001230 -0.000000540 39 1 -0.000000434 -0.000000986 -0.000000733 40 1 -0.000000321 -0.000000479 -0.000000518 41 1 -0.000000054 0.000000344 -0.000000006 42 1 0.000000162 0.000001182 0.000000437 43 1 0.000000282 0.000001210 0.000000602 44 1 0.000000331 0.000000284 0.000000496 45 1 0.000000225 -0.000000038 0.000000338 46 1 -0.000000315 0.000000453 -0.000000358 47 1 -0.000000325 0.000000692 -0.000000314 48 1 -0.000000221 0.000000813 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001702 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000033 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 5.46D-12 DEPred=-4.55D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.39296872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 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0.01353 D29 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D30 0.92238 0.00000 0.00000 0.00001 0.00001 0.92239 D31 3.03908 0.00000 0.00000 0.00000 0.00000 3.03909 D32 -1.13062 0.00000 0.00000 0.00000 0.00000 -1.13062 D33 3.05158 0.00000 0.00000 0.00000 0.00000 3.05158 D34 -1.11491 0.00000 0.00000 0.00000 0.00000 -1.11490 D35 0.99857 0.00000 0.00000 0.00000 0.00000 0.99857 D36 -1.14310 0.00000 0.00000 0.00000 0.00000 -1.14310 D37 0.97360 -0.00000 0.00000 0.00000 0.00000 0.97361 D38 3.08708 0.00000 0.00000 0.00000 0.00000 3.08708 D39 -1.05210 -0.00000 0.00000 0.00000 0.00000 -1.05210 D40 1.07622 0.00000 0.00000 0.00000 0.00000 1.07622 D41 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D42 3.11992 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.03494 0.00000 0.00000 0.00000 0.00000 -1.03494 D44 1.02936 0.00000 0.00000 0.00000 0.00000 1.02936 D45 1.01390 0.00000 0.00000 0.00000 0.00000 1.01390 D46 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D47 -1.07667 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.471810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975531 6.693349 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382602 9.366919 -0.039967 4 8 0 1.081471 8.427443 4.474812 5 7 0 1.112727 11.201106 5.092210 6 7 0 2.117577 10.929012 5.949304 7 7 0 2.699221 12.613276 4.557547 8 7 0 -0.488850 7.381083 6.490147 9 7 0 3.764182 4.213641 11.972959 10 6 0 3.042220 11.800590 5.588987 11 6 0 1.476778 12.202171 4.271327 12 6 0 -0.110676 10.433579 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352210 8.341257 4.377537 15 6 0 -1.363537 7.116940 3.455189 16 6 0 -1.474794 7.893208 5.807155 17 6 0 -2.183720 7.277520 8.049443 18 6 0 -0.864190 7.032598 7.768889 19 6 0 2.979996 4.694083 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114978 6.362645 10.059542 22 6 0 0.815623 5.789163 10.909371 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268877 5.361890 9.013070 25 6 0 1.328586 5.934719 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296069 9.724357 0.662988 29 6 0 0.330579 10.509361 0.053113 30 6 0 -0.787956 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996890 11.854822 6.094989 33 1 0 0.828056 12.596905 3.501730 34 1 0 0.904311 7.985724 5.327958 35 1 0 -2.211719 8.974566 4.140772 36 1 0 -2.733752 7.069966 8.956130 37 1 0 -1.028766 6.770059 10.479515 38 1 0 0.624104 5.737078 11.975688 39 1 0 3.197498 4.971189 8.610942 40 1 0 1.519664 5.988926 7.105918 41 1 0 1.957304 8.680204 2.419939 42 1 0 0.453414 10.828091 -0.975813 43 1 0 -1.575995 11.482673 0.371983 44 1 0 -0.940590 11.085155 4.835920 45 1 0 -0.253852 10.109005 6.146637 46 1 0 -0.481164 6.499087 3.637248 47 1 0 -2.256675 6.513194 3.635039 48 1 0 -1.363552 7.424951 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439568 3.884176 5.596076 2.841719 0.000000 6 N 5.924575 5.184265 6.195300 3.083098 1.348469 7 N 7.625227 5.329493 5.637040 4.488336 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371711 9 N 9.343262 12.684791 13.144406 9.009732 10.158719 10 C 7.206050 5.845271 6.167898 4.057591 2.080651 11 C 6.591852 4.021890 5.238933 3.800822 1.344810 12 C 4.083770 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712792 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521315 4.976122 5.916614 18 C 2.540814 6.345489 8.773194 4.072117 5.333786 19 C 8.183771 11.568646 12.244535 7.975553 9.159443 20 C 3.979953 7.629226 9.471605 4.749107 6.043870 21 C 4.695789 8.720684 10.828834 6.073228 7.042184 22 C 6.069738 9.945696 11.625134 6.959508 7.950896 23 C 6.759701 10.211071 11.205365 6.762098 7.992360 24 C 6.292597 9.302080 9.900033 5.603868 7.127851 25 C 4.977782 7.982733 8.962372 4.465701 6.104532 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146141 30 C 6.920197 2.342378 3.607361 4.795110 4.708990 31 C 5.599936 1.353007 4.065834 3.683852 3.679083 32 H 7.991432 6.920443 6.814196 4.782422 3.122707 33 H 6.776751 3.415748 5.039151 4.289001 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241669 10.601077 6.039942 6.840439 37 H 4.419719 8.732394 11.359604 6.576966 7.296796 38 H 6.766782 10.808863 12.674542 7.981879 8.802081 39 H 7.118225 9.741437 9.737798 5.790581 7.452490 40 H 4.921524 7.361537 7.951048 3.614014 5.602449 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115124 43 H 7.361160 2.554501 4.507395 5.764526 5.439582 44 H 4.149048 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765770 2.721350 2.042557 46 H 4.205337 4.649288 5.472432 2.619522 5.173624 47 H 3.462978 4.387732 6.570563 3.938628 5.954221 48 H 4.608689 3.469748 4.877634 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424530 0.000000 9 N 9.170165 11.255058 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941736 0.000000 11 C 2.201628 1.321097 5.659483 11.329782 2.085210 12 C 2.430540 3.599550 3.369458 10.036986 3.469098 13 C 3.295078 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357368 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020393 8.031609 2.305366 7.756216 7.336379 18 C 5.232960 7.358980 1.377499 6.858757 6.538024 19 C 8.236731 10.379946 6.482612 1.162374 9.093424 20 C 5.620829 7.858185 2.461103 5.390008 6.842566 21 C 6.536824 8.789884 3.730627 4.829831 7.715245 22 C 7.260536 9.511158 4.874977 3.508204 8.330754 23 C 7.182153 9.390762 5.085882 2.591264 8.158192 24 C 6.356288 8.521706 4.248216 3.509324 7.333434 25 C 5.523130 7.716515 2.867580 4.831462 6.634449 26 C 4.024335 4.365369 4.423073 11.339429 4.652796 27 C 4.398175 4.471402 5.180076 11.507104 4.775493 28 C 5.483722 5.047998 6.529368 12.820882 5.623633 29 C 6.175317 5.506982 7.203679 13.910731 6.298108 30 C 5.915779 5.416888 6.684519 13.782175 6.205056 31 C 4.908993 4.866019 5.359352 12.562633 5.432097 32 H 2.100039 2.150098 6.347625 9.643253 1.081838 33 H 3.230380 2.148552 6.153835 12.274432 3.145358 34 H 3.243614 5.022895 1.912373 8.158646 4.380867 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921492 3.349247 7.712522 8.190135 37 H 6.907907 9.116511 4.071844 5.633649 8.111500 38 H 8.093450 10.325552 5.833745 3.490123 9.132547 39 H 6.614090 8.664859 4.888203 3.492588 7.469742 40 H 5.108787 7.194968 2.520200 5.646024 6.196345 41 H 4.187989 4.537496 4.923209 10.699308 4.577851 42 H 7.122982 6.232865 8.277094 14.912506 7.123501 43 H 6.712342 6.088899 7.445593 14.694862 6.974676 44 H 3.258280 3.957382 4.081750 10.967675 4.116033 45 H 2.516948 4.185358 2.759490 9.211186 3.746534 46 H 5.632343 6.953064 2.986136 9.629658 6.658036 47 H 6.632447 7.913466 3.468440 10.538481 7.736456 48 H 6.078357 6.931868 4.176265 11.318949 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519205 1.503191 2.479258 17 C 7.205941 4.782501 4.812230 3.912268 4.669653 18 C 6.666150 4.379546 4.264950 3.667700 4.343325 19 C 10.368305 8.960318 8.921259 8.914421 9.256573 20 C 7.381178 5.359471 5.277396 4.930074 5.474201 21 C 8.374795 6.405178 6.524088 6.142543 6.763531 22 C 9.253509 7.483954 7.589944 7.340132 7.878868 23 C 9.250477 7.671621 7.622056 7.537870 7.927694 24 C 8.360681 6.825205 6.589770 6.593714 6.867654 25 C 7.383537 5.626591 5.334354 5.232069 5.558024 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356187 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581289 4.861188 5.902141 34 H 4.384360 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621322 6.561100 6.817595 6.309312 7.040849 38 H 10.093645 8.347060 8.552872 8.271606 8.857406 39 H 8.606987 7.280595 6.930199 7.069577 7.210345 40 H 6.829433 5.136033 4.615324 4.607080 4.786762 41 H 4.007842 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004196 5.073351 4.697584 5.095393 5.348917 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959215 12.722951 9.089299 31 C 4.527306 6.851783 6.606902 11.482583 7.761149 32 H 6.761402 7.935459 7.048821 8.888708 7.142676 33 H 5.722139 7.618947 7.213450 11.283109 8.076518 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661643 13.617501 9.866465 44 H 3.378934 5.135191 5.003135 9.874836 6.123335 45 H 2.552588 3.919486 3.531076 8.120774 4.475379 46 H 2.763942 4.792924 4.183515 8.565968 5.078980 47 H 2.689585 4.480679 4.392893 9.428877 5.578477 48 H 3.434301 5.703897 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072267 9.025009 7.915837 6.705359 27 C 8.696272 9.603528 9.356625 8.133950 7.049414 28 C 10.079057 10.986580 10.715478 9.471079 8.410988 29 C 10.840774 11.847948 11.703191 10.513528 9.372112 30 C 10.323615 11.430703 11.448781 10.353773 9.123399 31 C 8.969946 10.100834 10.180201 9.137473 7.875346 32 H 7.923960 8.372033 8.095481 7.325257 6.817669 33 H 9.097264 10.060748 10.115150 9.208490 8.151370 34 H 5.105019 5.998743 5.843245 4.725102 3.531867 35 H 6.800756 8.070038 8.397786 7.540984 6.166331 36 H 2.928447 4.248961 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040576 8.662396 7.387670 6.404445 42 H 11.918152 12.914317 12.740724 11.530526 10.411047 43 H 11.054323 12.213616 12.314745 11.265674 10.002678 44 H 7.090131 8.247340 8.556992 7.778497 6.542497 45 H 5.418979 6.518316 6.813463 6.092266 4.902048 46 H 6.434172 7.420877 7.299973 6.144542 4.914865 47 H 6.773756 7.929637 8.085248 7.122453 5.811279 48 H 7.826411 8.928563 8.928060 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623580 5.608461 6.429615 7.194189 7.206736 33 H 3.141604 3.657007 4.065591 4.061808 3.593030 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336200 9.142067 10.511752 11.159751 10.518162 38 H 10.051625 10.628405 12.013622 12.845569 12.382223 39 H 8.137903 8.171051 9.453994 10.589004 10.571228 40 H 5.884079 6.111615 7.450825 8.461106 8.304418 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926234 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439416 5.222379 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187355 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012215 4.960234 0.000000 35 H 2.828393 7.117700 4.771787 3.478054 0.000000 36 H 7.849492 8.739709 8.543069 5.218980 5.204584 37 H 9.141228 8.386662 9.278438 5.634995 6.814608 38 H 11.036369 9.131544 10.904439 7.023335 8.939190 39 H 9.432242 7.372479 9.479971 5.012396 8.078927 40 H 7.115653 6.447275 7.558696 2.743538 5.623998 41 H 3.368800 5.267267 4.217348 3.169807 4.519809 42 H 3.389592 7.975377 4.828815 6.929638 6.059533 43 H 2.135645 7.996770 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682081 3.640361 2.559998 45 H 4.103362 4.595579 3.788892 2.553410 3.023853 46 H 4.246713 7.401172 6.238254 2.643507 3.062083 47 H 4.425518 8.584370 6.822381 3.876358 2.513193 48 H 3.063953 7.871545 5.722871 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305997 0.000000 38 H 4.708452 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804660 10.087208 7.322799 5.421522 42 H 11.087156 12.242917 13.917217 11.564565 9.479914 43 H 9.721109 11.165589 13.133859 11.535428 9.225521 44 H 6.026052 7.104786 9.056847 8.291872 6.097318 45 H 4.824823 5.524752 7.339100 6.661965 4.587007 46 H 5.804358 6.869491 8.445819 6.372178 4.036737 47 H 5.371370 6.958491 8.858198 7.542240 5.155831 48 H 6.700590 8.106205 9.917880 8.081842 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057783 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821752 48 H 3.550200 5.130734 4.544282 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830985203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000029 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2074 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2844 2415. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000032 0.000000259 -0.000000070 2 9 0.000000271 0.000000810 0.000000495 3 9 -0.000000024 0.000000741 0.000000116 4 8 -0.000000056 0.000000089 0.000000054 5 7 0.000000541 -0.000000113 0.000000427 6 7 0.000000222 -0.000000255 0.000000480 7 7 0.000000564 -0.000000192 0.000000647 8 7 -0.000000077 -0.000000062 -0.000000144 9 7 -0.000000440 -0.000001701 -0.000000881 10 6 0.000000455 -0.000000417 0.000000546 11 6 0.000000411 0.000000169 0.000000671 12 6 0.000000182 0.000000161 0.000000381 13 6 0.000000030 0.000000176 0.000000134 14 6 -0.000000040 0.000000449 0.000000024 15 6 -0.000000245 0.000000612 -0.000000247 16 6 -0.000000175 0.000000191 -0.000000055 17 6 -0.000000116 -0.000000174 -0.000000090 18 6 -0.000000104 -0.000000244 -0.000000392 19 6 -0.000000336 -0.000001440 -0.000000735 20 6 -0.000000202 -0.000000578 -0.000000430 21 6 -0.000000180 -0.000000808 -0.000000310 22 6 -0.000000358 -0.000001045 -0.000000490 23 6 -0.000000288 -0.000001175 -0.000000702 24 6 -0.000000317 -0.000000924 -0.000000655 25 6 -0.000000299 -0.000000620 -0.000000526 26 6 0.000000067 0.000000555 0.000000204 27 6 -0.000000007 0.000000548 0.000000148 28 6 0.000000104 0.000000749 0.000000167 29 6 0.000000122 0.000001007 0.000000372 30 6 0.000000188 0.000001032 0.000000484 31 6 0.000000214 0.000000764 0.000000411 32 1 0.000000478 -0.000000624 0.000000541 33 1 0.000000528 0.000000283 0.000000749 34 1 -0.000000087 -0.000000006 -0.000000208 35 1 0.000000040 0.000000587 0.000000142 36 1 -0.000000167 -0.000000227 -0.000000189 37 1 -0.000000132 -0.000000770 -0.000000292 38 1 -0.000000238 -0.000001266 -0.000000521 39 1 -0.000000405 -0.000000972 -0.000000746 40 1 -0.000000293 -0.000000468 -0.000000485 41 1 -0.000000051 0.000000343 -0.000000013 42 1 0.000000161 0.000001188 0.000000415 43 1 0.000000290 0.000001209 0.000000590 44 1 0.000000342 0.000000298 0.000000541 45 1 0.000000256 -0.000000079 0.000000272 46 1 -0.000000324 0.000000445 -0.000000357 47 1 -0.000000308 0.000000703 -0.000000311 48 1 -0.000000226 0.000000791 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001701 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000029 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 3.18D-12 DEPred=-9.47D-12 R=-3.36D-01 Trust test=-3.36D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.78205532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 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0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.769649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693354 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112731 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949313 7 7 0 2.699234 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764181 4.213631 11.972956 10 6 0 3.042220 11.800594 5.588992 11 6 0 1.476791 12.202163 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352211 8.341262 4.377541 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979996 4.694075 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114990 6.362617 10.059540 22 6 0 0.815611 5.789132 10.909368 23 6 0 2.015263 5.284081 10.388635 24 6 0 2.268889 5.361914 9.013073 25 6 0 1.328598 5.934746 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292705 1.975276 28 6 0 1.296064 9.724349 0.662984 29 6 0 0.330574 10.509351 0.053109 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854829 6.095002 33 1 0 0.828077 12.596890 3.501706 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028788 6.770008 10.479512 38 1 0 0.624081 5.737024 11.975682 39 1 0 3.197519 4.971233 8.610947 40 1 0 1.519686 5.988974 7.105925 41 1 0 1.957301 8.680200 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940587 11.085164 4.835915 45 1 0 -0.253852 10.109016 6.146634 46 1 0 -0.481166 6.499091 3.637254 47 1 0 -2.256677 6.513198 3.635048 48 1 0 -1.363556 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884178 5.596079 2.841716 0.000000 6 N 5.924570 5.184268 6.195318 3.083104 1.348469 7 N 7.625229 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371711 9 N 9.343262 12.684796 13.144407 9.009735 10.158729 10 C 7.206046 5.845276 6.167913 4.057590 2.080651 11 C 6.591856 4.021895 5.238925 3.800811 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331302 9.521314 4.976122 5.916618 18 C 2.540814 6.345492 8.773194 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159452 20 C 3.979954 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828842 6.073238 7.042210 22 C 6.069737 9.945708 11.625142 6.959517 7.950921 23 C 6.759702 10.211076 11.205365 6.762101 7.992368 24 C 6.292599 9.302076 9.900025 5.603861 7.127841 25 C 4.977783 7.982728 8.962363 4.465692 6.104518 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991426 6.920448 6.814218 4.782425 3.122707 33 H 6.776759 3.415753 5.039126 4.288985 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840443 37 H 4.419718 8.732415 11.359619 6.576983 7.296837 38 H 6.766780 10.808881 12.674554 7.981893 8.802116 39 H 7.118226 9.741427 9.737783 5.790568 7.452465 40 H 4.921526 7.361524 7.951030 3.613992 5.602414 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149053 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839081 6.765771 2.721349 2.042557 46 H 4.205335 4.649287 5.472429 2.619524 5.173623 47 H 3.462975 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469746 4.877632 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424527 0.000000 9 N 9.170175 11.255063 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941742 0.000000 11 C 2.201628 1.321097 5.659482 11.329789 2.085211 12 C 2.430540 3.599551 3.369462 10.036997 3.469098 13 C 3.295083 4.407248 2.966600 10.004535 4.286285 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020391 8.031612 2.305366 7.756216 7.336377 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236740 10.379950 6.482613 1.162374 9.093429 20 C 5.620833 7.858188 2.461103 5.390008 6.842567 21 C 6.536847 8.789910 3.730630 4.829831 7.715269 22 C 7.260560 9.511182 4.874979 3.508204 8.330778 23 C 7.182160 9.390765 5.085883 2.591265 8.158195 24 C 6.356275 8.521685 4.248215 3.509325 7.333415 25 C 5.523113 7.716492 2.867577 4.831462 6.634427 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398190 4.471400 5.180076 11.507107 4.775504 28 C 5.483739 5.047999 6.529368 12.820884 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298122 30 C 5.915789 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562637 5.432105 32 H 2.100039 2.150098 6.347622 9.643257 1.081838 33 H 3.230380 2.148552 6.153834 12.274438 3.145358 34 H 3.243618 5.022888 1.912373 8.158650 4.380865 35 H 5.082662 6.126277 3.320697 10.941708 6.139024 36 H 6.889745 8.921496 3.349247 7.712525 8.190133 37 H 6.907945 9.116556 4.071850 5.633648 8.111541 38 H 8.093485 10.325591 5.833748 3.490123 9.132584 39 H 6.614064 8.664819 4.888199 3.492589 7.469705 40 H 5.108749 7.194920 2.520195 5.646024 6.196300 41 H 4.188005 4.537491 4.923208 10.699310 4.577861 42 H 7.122997 6.232871 8.277094 14.912508 7.123516 43 H 6.712350 6.088907 7.445593 14.694866 6.974687 44 H 3.258278 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211199 3.746531 46 H 5.632350 6.953059 2.986135 9.629654 6.658038 47 H 6.632450 7.913463 3.468438 10.538475 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205948 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264953 3.667700 4.343322 19 C 10.368311 8.960329 8.921264 8.914422 9.256571 20 C 7.381182 5.359480 5.277399 4.930074 5.474198 21 C 8.374822 6.405203 6.524101 6.142546 6.763525 22 C 9.253534 7.483976 7.589956 7.340135 7.878862 23 C 9.250483 7.671631 7.622060 7.537870 7.927691 24 C 8.360665 6.825201 6.589766 6.593712 6.867655 25 C 7.383518 5.626584 5.334347 5.232067 5.558025 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581281 4.861184 5.902132 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740460 5.871529 4.948571 5.669217 37 H 8.621367 6.561136 6.817615 6.309318 7.040842 38 H 10.093683 8.347090 8.552889 8.271610 8.857399 39 H 8.606955 7.280582 6.930188 7.069573 7.210347 40 H 6.829392 5.136010 4.615306 4.607075 4.786767 41 H 4.007831 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222800 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959217 12.722954 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935455 7.048818 8.888711 7.142675 33 H 5.722140 7.618957 7.213456 11.283115 8.076525 34 H 2.428646 4.176597 3.161359 7.096286 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267911 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661644 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874848 6.123346 45 H 2.552588 3.919492 3.531084 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565964 5.078977 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915831 6.705352 27 C 8.696282 9.603537 9.356627 8.133943 7.049406 28 C 10.079066 10.986589 10.715479 9.471072 8.410980 29 C 10.840785 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969958 10.100845 10.180204 9.137468 7.875340 32 H 7.923982 8.372055 8.095483 7.325235 6.817644 33 H 9.097293 10.060774 10.115156 9.208474 8.151352 34 H 5.105029 5.998752 5.843249 4.725098 3.531859 35 H 6.800761 8.070042 8.397788 7.540983 6.166328 36 H 2.928442 4.248958 5.272059 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040584 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314748 11.265669 10.002672 44 H 7.090157 8.247364 8.557004 7.778495 6.542492 45 H 5.419006 6.518341 6.813476 6.092263 4.902042 46 H 6.434165 7.420870 7.299969 6.144543 4.914867 47 H 6.773743 7.929625 8.085242 7.122454 5.811282 48 H 7.826407 8.928558 8.928057 7.816282 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608476 6.429634 7.194208 7.206750 33 H 3.141590 3.656985 4.065569 4.061792 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336219 9.142083 10.511769 11.159769 10.518181 38 H 10.051641 10.628419 12.013636 12.845583 12.382239 39 H 8.137891 8.171037 9.453980 10.588990 10.571216 40 H 5.884062 6.111597 7.450807 8.461089 8.304402 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439412 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012215 4.960223 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739703 8.543081 5.218980 5.204583 37 H 9.141248 8.386700 9.278485 5.635010 6.814616 38 H 11.036385 9.131580 10.904478 7.023348 8.939196 39 H 9.432231 7.372439 9.479939 5.012385 8.078923 40 H 7.115637 6.447228 7.558656 2.743517 5.623992 41 H 3.368800 5.267283 4.217325 3.169807 4.519809 42 H 3.389592 7.975397 4.828799 6.929638 6.059533 43 H 2.135646 7.996783 4.100765 6.553033 4.571490 44 H 2.804012 5.153283 2.682089 3.640363 2.559999 45 H 4.103360 4.595575 3.788896 2.553411 3.023850 46 H 4.246711 7.401176 6.238241 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722860 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804675 10.087220 7.322784 5.421502 42 H 11.087156 12.242934 13.917231 11.564551 9.479898 43 H 9.721111 11.165609 13.133876 11.535417 9.225506 44 H 6.026061 7.104825 9.056879 8.291860 6.097299 45 H 4.824829 5.524792 7.339133 6.661953 4.586985 46 H 5.804355 6.869482 8.445810 6.372181 4.036745 47 H 5.371364 6.958473 8.858182 7.542246 5.155843 48 H 6.700586 8.106200 9.917874 8.081843 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906836 4.821750 48 H 3.550199 5.130731 4.544280 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828972256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000059 0.000000178 0.000000046 2 9 0.000000228 0.000000821 0.000000481 3 9 -0.000000033 0.000000753 0.000000121 4 8 0.000000017 0.000000099 -0.000000142 5 7 0.000000143 0.000000066 0.000000445 6 7 0.000000487 -0.000000460 0.000000430 7 7 0.000000429 -0.000000184 0.000000772 8 7 -0.000000022 -0.000000181 -0.000000138 9 7 -0.000000437 -0.000001668 -0.000000894 10 6 0.000000480 -0.000000304 0.000000490 11 6 0.000000644 0.000000034 0.000000642 12 6 0.000000286 0.000000081 0.000000337 13 6 0.000000105 0.000000382 0.000000157 14 6 -0.000000033 0.000000404 -0.000000049 15 6 -0.000000239 0.000000601 -0.000000201 16 6 -0.000000219 0.000000252 -0.000000147 17 6 -0.000000040 -0.000000116 -0.000000282 18 6 -0.000000264 -0.000000283 -0.000000034 19 6 -0.000000288 -0.000001528 -0.000000685 20 6 -0.000000225 -0.000000551 -0.000000371 21 6 -0.000000194 -0.000000769 -0.000000519 22 6 -0.000000271 -0.000001053 -0.000000512 23 6 -0.000000397 -0.000001104 -0.000000645 24 6 -0.000000356 -0.000000929 -0.000000735 25 6 -0.000000345 -0.000000637 -0.000000477 26 6 0.000000098 0.000000528 0.000000245 27 6 0.000000093 0.000000510 0.000000061 28 6 0.000000002 0.000000787 0.000000199 29 6 0.000000165 0.000000996 0.000000397 30 6 0.000000253 0.000001012 0.000000424 31 6 0.000000103 0.000000858 0.000000337 32 1 0.000000457 -0.000000629 0.000000529 33 1 0.000000499 0.000000295 0.000000768 34 1 -0.000000089 -0.000000117 -0.000000000 35 1 0.000000011 0.000000610 0.000000149 36 1 -0.000000059 -0.000000224 -0.000000246 37 1 -0.000000090 -0.000000735 -0.000000294 38 1 -0.000000203 -0.000001245 -0.000000507 39 1 -0.000000397 -0.000001004 -0.000000717 40 1 -0.000000311 -0.000000482 -0.000000515 41 1 -0.000000052 0.000000340 0.000000004 42 1 0.000000160 0.000001179 0.000000447 43 1 0.000000282 0.000001207 0.000000608 44 1 0.000000318 0.000000293 0.000000487 45 1 0.000000220 -0.000000044 0.000000363 46 1 -0.000000307 0.000000453 -0.000000353 47 1 -0.000000332 0.000000692 -0.000000310 48 1 -0.000000221 0.000000821 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000039 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -3.59D-11 DEPred=-6.77D-12 R= 5.31D+00 Trust test= 5.31D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.61191540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.242715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975532 6.693349 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382603 9.366921 -0.039966 4 8 0 1.081472 8.427442 4.474812 5 7 0 1.112726 11.201107 5.092210 6 7 0 2.117577 10.929013 5.949303 7 7 0 2.699218 12.613279 4.557547 8 7 0 -0.488850 7.381082 6.490146 9 7 0 3.764182 4.213639 11.972959 10 6 0 3.042218 11.800592 5.588985 11 6 0 1.476775 12.202173 4.271327 12 6 0 -0.110677 10.433578 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352210 8.341256 4.377536 15 6 0 -1.363535 7.116939 3.455188 16 6 0 -1.474794 7.893207 5.807155 17 6 0 -2.183720 7.277521 8.049443 18 6 0 -0.864190 7.032597 7.768889 19 6 0 2.979996 4.694081 11.262085 20 6 0 0.123378 6.438856 8.679761 21 6 0 -0.114976 6.362650 10.059542 22 6 0 0.815625 5.789168 10.909371 23 6 0 2.015262 5.284085 10.388635 24 6 0 2.268873 5.361884 9.013069 25 6 0 1.328583 5.934713 8.171802 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292710 1.975279 28 6 0 1.296070 9.724358 0.662988 29 6 0 0.330580 10.509362 0.053114 30 6 0 -0.787956 10.870534 0.796549 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996889 11.854825 6.094987 33 1 0 0.828052 12.596907 3.501732 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974564 4.140771 36 1 0 -2.733752 7.069968 8.956131 37 1 0 -1.028762 6.770068 10.479516 38 1 0 0.624108 5.737087 11.975689 39 1 0 3.197493 4.971178 8.610940 40 1 0 1.519659 5.988916 7.105916 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453415 10.828093 -0.975812 43 1 0 -1.575995 11.482673 0.371984 44 1 0 -0.940591 11.085153 4.835921 45 1 0 -0.253852 10.109004 6.146637 46 1 0 -0.481162 6.499087 3.637248 47 1 0 -2.256673 6.513192 3.635038 48 1 0 -1.363549 7.424950 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439567 3.884175 5.596075 2.841720 0.000000 6 N 5.924575 5.184264 6.195298 3.083098 1.348469 7 N 7.625226 5.329491 5.637039 4.488338 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371712 9 N 9.343262 12.684791 13.144407 9.009732 10.158721 10 C 7.206049 5.845270 6.167896 4.057592 2.080651 11 C 6.591850 4.021889 5.238934 3.800823 1.344810 12 C 4.083769 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521315 4.976122 5.916613 18 C 2.540814 6.345489 8.773195 4.072117 5.333786 19 C 8.183771 11.568646 12.244536 7.975554 9.159445 20 C 3.979953 7.629225 9.471605 4.749107 6.043870 21 C 4.695789 8.720682 10.828832 6.073226 7.042180 22 C 6.069738 9.945694 11.625133 6.959506 7.950894 23 C 6.759701 10.211071 11.205365 6.762098 7.992361 24 C 6.292597 9.302081 9.900035 5.603869 7.127856 25 C 4.977782 7.982734 8.962374 4.465703 6.104538 26 C 5.259927 2.372855 3.623704 2.356658 3.012483 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146140 30 C 6.920196 2.342378 3.607361 4.795110 4.708989 31 C 5.599935 1.353007 4.065834 3.683852 3.679082 32 H 7.991432 6.920441 6.814193 4.782423 3.122707 33 H 6.776748 3.415746 5.039154 4.289003 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241668 10.601077 6.039941 6.840437 37 H 4.419719 8.732391 11.359601 6.576963 7.296789 38 H 6.766782 10.808861 12.674540 7.981877 8.802076 39 H 7.118224 9.741439 9.737801 5.790584 7.452498 40 H 4.921523 7.361540 7.951051 3.614019 5.602458 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439581 44 H 4.149045 2.310304 6.145748 3.358953 2.072496 45 H 3.492321 3.839084 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472433 2.619522 5.173624 47 H 3.462980 4.387733 6.570563 3.938628 5.954221 48 H 4.608690 3.469749 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435515 6.424532 0.000000 9 N 9.170168 11.255062 7.627726 0.000000 10 C 1.320773 1.357193 5.728229 9.941741 0.000000 11 C 2.201628 1.321097 5.659484 11.329785 2.085210 12 C 2.430540 3.599550 3.369458 10.036987 3.469098 13 C 3.295078 4.407251 2.966599 10.004531 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722379 15 C 5.733294 6.923215 3.169514 10.357367 6.774980 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020393 8.031608 2.305366 7.756216 7.336379 18 C 5.232961 7.358981 1.377499 6.858757 6.538026 19 C 8.236734 10.379950 6.482612 1.162374 9.093428 20 C 5.620831 7.858187 2.461103 5.390008 6.842568 21 C 6.536821 8.789881 3.730626 4.829831 7.715243 22 C 7.260535 9.511156 4.874976 3.508204 8.330753 23 C 7.182155 9.390765 5.085882 2.591265 8.158195 24 C 6.356294 8.521714 4.248216 3.509325 7.333443 25 C 5.523137 7.716523 2.867580 4.831462 6.634457 26 C 4.024333 4.365368 4.423073 11.339429 4.652795 27 C 4.398174 4.471402 5.180076 11.507104 4.775491 28 C 5.483720 5.047997 6.529369 12.820883 5.623631 29 C 6.175315 5.506981 7.203679 13.910732 6.298106 30 C 5.915777 5.416886 6.684519 13.782175 6.205054 31 C 4.908991 4.866018 5.359353 12.562633 5.432095 32 H 2.100039 2.150098 6.347628 9.643258 1.081838 33 H 3.230380 2.148552 6.153835 12.274434 3.145358 34 H 3.243615 5.022897 1.912374 8.158647 4.380868 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889748 8.921491 3.349247 7.712523 8.190135 37 H 6.907901 9.116505 4.071843 5.633650 8.111494 38 H 8.093446 10.325548 5.833744 3.490123 9.132543 39 H 6.614100 8.664871 4.888203 3.492588 7.469754 40 H 5.108798 7.194980 2.520200 5.646024 6.196358 41 H 4.187987 4.537497 4.923209 10.699308 4.577850 42 H 7.122980 6.232863 8.277094 14.912506 7.123498 43 H 6.712340 6.088896 7.445593 14.694862 6.974674 44 H 3.258280 3.957381 4.081749 10.967675 4.116033 45 H 2.516949 4.185358 2.759490 9.211186 3.746535 46 H 5.632343 6.953065 2.986135 9.629657 6.658036 47 H 6.632448 7.913466 3.468440 10.538480 7.736457 48 H 6.078356 6.931867 4.176264 11.318948 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669654 18 C 6.666150 4.379545 4.264950 3.667700 4.343325 19 C 10.368308 8.960318 8.921259 8.914421 9.256573 20 C 7.381178 5.359470 5.277395 4.930074 5.474201 21 C 8.374791 6.405175 6.524086 6.142542 6.763531 22 C 9.253506 7.483951 7.589943 7.340132 7.878868 23 C 9.250479 7.671621 7.622056 7.537869 7.927693 24 C 8.360687 6.825207 6.589772 6.593714 6.867653 25 C 7.383543 5.626594 5.334355 5.232070 5.558022 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581290 4.861188 5.902141 34 H 4.384362 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621315 6.561093 6.817591 6.309311 7.040850 38 H 10.093640 8.347055 8.552870 8.271605 8.857407 39 H 8.606997 7.280600 6.930202 7.069577 7.210343 40 H 6.829443 5.136039 4.615328 4.607081 4.786759 41 H 4.007843 3.822478 2.724037 3.860047 3.813597 42 H 5.519767 6.129056 5.434472 6.172761 6.058691 43 H 5.004195 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123174 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213548 7.959215 12.722951 9.089298 31 C 4.527306 6.851782 6.606902 11.482583 7.761149 32 H 6.761403 7.935460 7.048823 8.888713 7.142679 33 H 5.722139 7.618944 7.213450 11.283112 8.076519 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939026 37 H 4.826110 2.738008 2.728278 4.581732 2.162463 38 H 6.863313 5.066779 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752878 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774737 8.661642 13.617501 9.866465 44 H 3.378933 5.135188 5.003134 9.874836 6.123334 45 H 2.552588 3.919484 3.531075 8.120774 4.475378 46 H 2.763942 4.792925 4.183515 8.565967 5.078980 47 H 2.689585 4.480680 4.392894 9.428876 5.578477 48 H 3.434301 5.703897 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031551 9.072265 9.025009 7.915839 6.705361 27 C 8.696271 9.603527 9.356625 8.133952 7.049416 28 C 10.079056 10.986579 10.715478 9.471081 8.410990 29 C 10.840773 11.847946 11.703191 10.513530 9.372114 30 C 10.323613 11.430702 11.448781 10.353775 9.123400 31 C 8.969944 10.100833 10.180201 9.137474 7.875347 32 H 7.923958 8.372033 8.095485 7.325266 6.817678 33 H 9.097260 10.060745 10.115151 9.208495 8.151375 34 H 5.105018 5.998741 5.843246 4.725104 3.531869 35 H 6.800756 8.070037 8.397786 7.540985 6.166331 36 H 2.928447 4.248961 5.272057 5.286497 4.290284 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040575 8.662396 7.387672 6.404447 42 H 11.918150 12.914316 12.740724 11.530528 10.411048 43 H 11.054321 12.213615 12.314745 11.265675 10.002680 44 H 7.090127 8.247336 8.556991 7.778499 6.542498 45 H 5.418974 6.518313 6.813463 6.092268 4.902050 46 H 6.434172 7.420877 7.299972 6.144540 4.914863 47 H 6.773757 7.929638 8.085247 7.122450 5.811276 48 H 7.826411 8.928562 8.928059 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623579 5.608459 6.429612 7.194186 7.206734 33 H 3.141605 3.657009 4.065593 4.061809 3.593030 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336197 9.142064 10.511750 11.159748 10.518159 38 H 10.051623 10.628403 12.013620 12.845566 12.382221 39 H 8.137906 8.171054 9.453998 10.589007 10.571231 40 H 5.884083 6.111619 7.450828 8.461109 8.304421 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233587 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471018 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012216 4.960236 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849491 8.739709 8.543066 5.218980 5.204584 37 H 9.141225 8.386656 9.278431 5.634992 6.814607 38 H 11.036366 9.131540 10.904434 7.023333 8.939190 39 H 9.432245 7.372493 9.479979 5.012398 8.078928 40 H 7.115656 6.447289 7.558705 2.743543 5.623999 41 H 3.368800 5.267266 4.217351 3.169807 4.519809 42 H 3.389592 7.975373 4.828815 6.929638 6.059532 43 H 2.135645 7.996767 4.100766 6.553034 4.571489 44 H 2.804013 5.153285 2.682081 3.640361 2.559997 45 H 4.103362 4.595579 3.788892 2.553409 3.023854 46 H 4.246714 7.401172 6.238255 2.643506 3.062083 47 H 4.425519 8.584371 6.822381 3.876358 2.513193 48 H 3.063953 7.871544 5.722871 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305999 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301090 4.958710 4.304702 0.000000 40 H 4.762717 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804657 10.087206 7.322803 5.421527 42 H 11.087156 12.242914 13.917215 11.564568 9.479918 43 H 9.721108 11.165586 13.133857 11.535430 9.225524 44 H 6.026049 7.104779 9.056842 8.291875 6.097323 45 H 4.824821 5.524745 7.339095 6.661968 4.587013 46 H 5.804359 6.869492 8.445819 6.372175 4.036734 47 H 5.371372 6.958493 8.858200 7.542237 5.155827 48 H 6.700590 8.106205 9.917880 8.081840 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871891 5.983860 4.906834 4.821752 48 H 3.550199 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830717607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000028 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3294 3011. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000016 0.000000271 -0.000000096 2 9 0.000000281 0.000000808 0.000000487 3 9 -0.000000008 0.000000737 0.000000102 4 8 -0.000000077 0.000000089 0.000000075 5 7 0.000000568 -0.000000140 0.000000475 6 7 0.000000200 -0.000000212 0.000000428 7 7 0.000000629 -0.000000158 0.000000647 8 7 -0.000000175 -0.000000003 -0.000000227 9 7 -0.000000452 -0.000001693 -0.000000892 10 6 0.000000434 -0.000000461 0.000000579 11 6 0.000000349 0.000000134 0.000000671 12 6 0.000000192 0.000000171 0.000000392 13 6 0.000000017 0.000000184 0.000000109 14 6 -0.000000063 0.000000452 0.000000052 15 6 -0.000000239 0.000000610 -0.000000246 16 6 -0.000000059 0.000000143 -0.000000004 17 6 -0.000000170 -0.000000169 -0.000000058 18 6 -0.000000041 -0.000000235 -0.000000483 19 6 -0.000000395 -0.000001405 -0.000000787 20 6 -0.000000177 -0.000000595 -0.000000402 21 6 -0.000000169 -0.000000821 -0.000000284 22 6 -0.000000288 -0.000001078 -0.000000502 23 6 -0.000000291 -0.000001173 -0.000000700 24 6 -0.000000324 -0.000000928 -0.000000589 25 6 -0.000000272 -0.000000632 -0.000000527 26 6 0.000000067 0.000000562 0.000000188 27 6 -0.000000049 0.000000558 0.000000186 28 6 0.000000118 0.000000734 0.000000184 29 6 0.000000115 0.000001018 0.000000354 30 6 0.000000166 0.000001036 0.000000504 31 6 0.000000254 0.000000730 0.000000439 32 1 0.000000484 -0.000000618 0.000000541 33 1 0.000000519 0.000000294 0.000000731 34 1 -0.000000071 -0.000000003 -0.000000222 35 1 0.000000049 0.000000575 0.000000144 36 1 -0.000000186 -0.000000234 -0.000000151 37 1 -0.000000146 -0.000000767 -0.000000289 38 1 -0.000000239 -0.000001268 -0.000000533 39 1 -0.000000416 -0.000000963 -0.000000740 40 1 -0.000000297 -0.000000464 -0.000000480 41 1 -0.000000052 0.000000347 -0.000000019 42 1 0.000000163 0.000001190 0.000000404 43 1 0.000000287 0.000001213 0.000000585 44 1 0.000000351 0.000000294 0.000000546 45 1 0.000000264 -0.000000064 0.000000247 46 1 -0.000000337 0.000000449 -0.000000362 47 1 -0.000000305 0.000000702 -0.000000315 48 1 -0.000000227 0.000000785 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001693 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000036 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 1.36D-11 DEPred=-9.24D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.46882050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 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0.00000 -0.00000 -0.00000 3.14110 D30 0.92239 -0.00000 0.00000 -0.00001 -0.00001 0.92238 D31 3.03909 -0.00000 0.00000 -0.00001 -0.00001 3.03908 D32 -1.13062 -0.00000 0.00000 -0.00001 -0.00001 -1.13062 D33 3.05158 -0.00000 0.00000 -0.00000 -0.00000 3.05158 D34 -1.11490 -0.00000 0.00000 -0.00000 -0.00000 -1.11491 D35 0.99858 -0.00000 0.00000 -0.00000 -0.00000 0.99857 D36 -1.14310 -0.00000 0.00000 -0.00000 -0.00000 -1.14310 D37 0.97361 0.00000 0.00000 -0.00000 -0.00000 0.97360 D38 3.08708 -0.00000 0.00000 -0.00000 -0.00000 3.08708 D39 -1.05210 -0.00000 0.00000 -0.00000 -0.00000 -1.05210 D40 1.07623 -0.00000 0.00000 -0.00000 -0.00000 1.07622 D41 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D42 3.11993 -0.00000 0.00000 -0.00000 -0.00000 3.11993 D43 -1.03494 -0.00000 0.00000 -0.00000 -0.00000 -1.03494 D44 1.02936 -0.00000 0.00000 -0.00000 -0.00000 1.02936 D45 1.01390 -0.00000 0.00000 -0.00000 -0.00000 1.01390 D46 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D47 -1.07666 0.00000 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-0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000019 0.000004 NO Predicted change in Energy=-9.205728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975541 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112730 11.201110 5.092206 6 7 0 2.117571 10.929025 5.949314 7 7 0 2.699234 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764181 4.213630 11.972956 10 6 0 3.042220 11.800595 5.588993 11 6 0 1.476791 12.202163 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183718 7.277527 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979996 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362617 10.059540 22 6 0 0.815611 5.789133 10.909368 23 6 0 2.015263 5.284081 10.388635 24 6 0 2.268888 5.361913 9.013073 25 6 0 1.328598 5.934745 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975276 28 6 0 1.296065 9.724349 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996885 11.854830 6.095003 33 1 0 0.828078 12.596890 3.501705 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069974 8.956135 37 1 0 -1.028787 6.770009 10.479512 38 1 0 0.624082 5.737024 11.975682 39 1 0 3.197518 4.971231 8.610946 40 1 0 1.519686 5.988972 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481165 6.499091 3.637254 47 1 0 -2.256676 6.513198 3.635048 48 1 0 -1.363555 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841715 0.000000 6 N 5.924569 5.184268 6.195319 3.083104 1.348469 7 N 7.625228 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009736 10.158730 10 C 7.206045 5.845276 6.167914 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800810 1.344810 12 C 4.083771 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521314 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159453 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828841 6.073238 7.042210 22 C 6.069737 9.945708 11.625141 6.959517 7.950921 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900025 5.603862 7.127842 25 C 4.977783 7.982728 8.962363 4.465692 6.104519 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991425 6.920448 6.814220 4.782425 3.122707 33 H 6.776759 3.415753 5.039125 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732415 11.359618 6.576983 7.296836 38 H 6.766780 10.808881 12.674554 7.981892 8.802116 39 H 7.118226 9.741427 9.737783 5.790569 7.452467 40 H 4.921526 7.361524 7.951030 3.613993 5.602416 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149052 2.310302 6.145748 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570560 3.938629 5.954220 48 H 4.608688 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170176 11.255063 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941743 0.000000 11 C 2.201628 1.321097 5.659482 11.329789 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966601 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020389 8.031611 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236741 10.379950 6.482613 1.162374 9.093429 20 C 5.620833 7.858187 2.461103 5.390009 6.842567 21 C 6.536847 8.789909 3.730630 4.829831 7.715268 22 C 7.260559 9.511182 4.874979 3.508204 8.330777 23 C 7.182161 9.390766 5.085883 2.591265 8.158196 24 C 6.356277 8.521686 4.248215 3.509325 7.333416 25 C 5.523114 7.716492 2.867577 4.831462 6.634428 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180075 11.507107 4.775505 28 C 5.483740 5.047999 6.529368 12.820885 5.623648 29 C 6.175332 5.506987 7.203679 13.910734 6.298123 30 C 5.915790 5.416894 6.684520 13.782179 6.205068 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643258 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243619 5.022888 1.912373 8.158650 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921495 3.349247 7.712525 8.190132 37 H 6.907943 9.116555 4.071849 5.633648 8.111539 38 H 8.093484 10.325591 5.833748 3.490123 9.132583 39 H 6.614067 8.664821 4.888200 3.492589 7.469707 40 H 5.108751 7.194922 2.520195 5.646024 6.196302 41 H 4.188006 4.537491 4.923208 10.699310 4.577862 42 H 7.122998 6.232872 8.277093 14.912509 7.123517 43 H 6.712351 6.088907 7.445593 14.694866 6.974687 44 H 3.258277 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986135 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538474 7.736457 48 H 6.078365 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368312 8.960330 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474198 21 C 8.374822 6.405202 6.524101 6.142546 6.763525 22 C 9.253534 7.483976 7.589956 7.340135 7.878862 23 C 9.250483 7.671632 7.622060 7.537870 7.927691 24 C 8.360666 6.825202 6.589766 6.593712 6.867654 25 C 7.383519 5.626585 5.334347 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626286 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621366 6.561136 6.817614 6.309318 7.040842 38 H 10.093683 8.347090 8.552888 8.271610 8.857399 39 H 8.606956 7.280583 6.930189 7.069573 7.210347 40 H 6.829393 5.136011 4.615307 4.607075 4.786767 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935453 7.048817 8.888712 7.142674 33 H 5.722140 7.618956 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773228 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874849 6.123346 45 H 2.552588 3.919491 3.531084 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705353 27 C 8.696282 9.603537 9.356627 8.133943 7.049406 28 C 10.079066 10.986589 10.715479 9.471072 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969958 10.100845 10.180205 9.137468 7.875340 32 H 7.923980 8.372054 8.095483 7.325236 6.817645 33 H 9.097292 10.060774 10.115156 9.208474 8.151353 34 H 5.105029 5.998751 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272059 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002673 44 H 7.090157 8.247364 8.557004 7.778496 6.542492 45 H 5.419006 6.518341 6.813476 6.092264 4.902042 46 H 6.434164 7.420869 7.299969 6.144542 4.914866 47 H 6.773743 7.929624 8.085241 7.122454 5.811281 48 H 7.826407 8.928558 8.928057 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429636 7.194209 7.206751 33 H 3.141589 3.656984 4.065568 4.061791 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336219 9.142083 10.511768 11.159769 10.518181 38 H 10.051641 10.628418 12.013635 12.845583 12.382239 39 H 8.137891 8.171037 9.453981 10.588991 10.571217 40 H 5.884063 6.111597 7.450807 8.461089 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439412 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012215 4.960222 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739702 8.543080 5.218980 5.204583 37 H 9.141247 8.386698 9.278484 5.635009 6.814616 38 H 11.036385 9.131578 10.904478 7.023347 8.939196 39 H 9.432231 7.372441 9.479940 5.012386 8.078923 40 H 7.115638 6.447230 7.558657 2.743518 5.623993 41 H 3.368800 5.267284 4.217324 3.169807 4.519809 42 H 3.389592 7.975398 4.828798 6.929638 6.059532 43 H 2.135646 7.996784 4.100765 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595574 3.788897 2.553411 3.023851 46 H 4.246711 7.401176 6.238240 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871553 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708446 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804675 10.087220 7.322785 5.421503 42 H 11.087156 12.242934 13.917231 11.564552 9.479898 43 H 9.721110 11.165609 13.133876 11.535417 9.225507 44 H 6.026060 7.104824 9.056879 8.291861 6.097300 45 H 4.824828 5.524792 7.339133 6.661954 4.586986 46 H 5.804355 6.869482 8.445809 6.372180 4.036744 47 H 5.371365 6.958473 8.858182 7.542245 5.155842 48 H 6.700587 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828942776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000029 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000101 0.000000198 -0.000000000 2 9 0.000000242 0.000000817 0.000000467 3 9 -0.000000018 0.000000749 0.000000107 4 8 -0.000000004 0.000000097 -0.000000130 5 7 0.000000213 0.000000093 0.000000490 6 7 0.000000435 -0.000000430 0.000000350 7 7 0.000000456 -0.000000096 0.000000699 8 7 -0.000000153 -0.000000138 -0.000000159 9 7 -0.000000413 -0.000001679 -0.000000874 10 6 0.000000459 -0.000000399 0.000000588 11 6 0.000000551 -0.000000062 0.000000653 12 6 0.000000320 0.000000090 0.000000349 13 6 0.000000099 0.000000412 0.000000138 14 6 -0.000000063 0.000000404 -0.000000009 15 6 -0.000000236 0.000000607 -0.000000201 16 6 -0.000000094 0.000000214 -0.000000115 17 6 -0.000000039 -0.000000117 -0.000000258 18 6 -0.000000169 -0.000000295 -0.000000084 19 6 -0.000000404 -0.000001462 -0.000000789 20 6 -0.000000238 -0.000000549 -0.000000380 21 6 -0.000000188 -0.000000780 -0.000000491 22 6 -0.000000181 -0.000001098 -0.000000533 23 6 -0.000000369 -0.000001121 -0.000000612 24 6 -0.000000376 -0.000000927 -0.000000661 25 6 -0.000000308 -0.000000653 -0.000000468 26 6 0.000000113 0.000000526 0.000000230 27 6 0.000000063 0.000000516 0.000000086 28 6 0.000000005 0.000000774 0.000000225 29 6 0.000000163 0.000001006 0.000000372 30 6 0.000000228 0.000001017 0.000000446 31 6 0.000000118 0.000000843 0.000000359 32 1 0.000000481 -0.000000612 0.000000531 33 1 0.000000520 0.000000298 0.000000769 34 1 -0.000000076 -0.000000118 -0.000000003 35 1 0.000000023 0.000000601 0.000000146 36 1 -0.000000072 -0.000000235 -0.000000215 37 1 -0.000000111 -0.000000734 -0.000000296 38 1 -0.000000216 -0.000001249 -0.000000529 39 1 -0.000000413 -0.000000984 -0.000000715 40 1 -0.000000315 -0.000000468 -0.000000516 41 1 -0.000000053 0.000000345 -0.000000005 42 1 0.000000162 0.000001178 0.000000440 43 1 0.000000282 0.000001208 0.000000603 44 1 0.000000325 0.000000283 0.000000487 45 1 0.000000215 -0.000000028 0.000000346 46 1 -0.000000312 0.000000454 -0.000000358 47 1 -0.000000331 0.000000688 -0.000000314 48 1 -0.000000221 0.000000814 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001679 RMS 0.000000509 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 0.000000026 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= 6.37D-12 DEPred=-9.21D-12 R=-6.92D-01 Trust test=-6.92D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.10735639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.496639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382600 9.366915 -0.039968 4 8 0 1.081472 8.427445 4.474813 5 7 0 1.112728 11.201108 5.092209 6 7 0 2.117575 10.929017 5.949308 7 7 0 2.699224 12.613274 4.557544 8 7 0 -0.488850 7.381085 6.490148 9 7 0 3.764182 4.213636 11.972958 10 6 0 3.042219 11.800593 5.588989 11 6 0 1.476782 12.202168 4.271322 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341258 4.377538 15 6 0 -1.363537 7.116941 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183719 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694079 11.262084 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114981 6.362637 10.059541 22 6 0 0.815619 5.789154 10.909370 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268879 5.361896 9.013070 25 6 0 1.328589 5.934726 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296068 9.724354 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996887 11.854826 6.094994 33 1 0 0.828062 12.596900 3.501721 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974567 4.140773 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028772 6.770045 10.479514 38 1 0 0.624098 5.737062 11.975686 39 1 0 3.197503 4.971200 8.610943 40 1 0 1.519670 5.988939 7.105920 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453412 10.828087 -0.975815 43 1 0 -1.575996 11.482670 0.371982 44 1 0 -0.940589 11.085157 4.835919 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481163 6.499088 3.637250 47 1 0 -2.256674 6.513194 3.635042 48 1 0 -1.363552 7.424951 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439567 3.884176 5.596077 2.841718 0.000000 6 N 5.924573 5.184266 6.195306 3.083100 1.348469 7 N 7.625227 5.329495 5.637040 4.488333 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371712 9 N 9.343262 12.684793 13.144407 9.009733 10.158724 10 C 7.206048 5.845272 6.167903 4.057591 2.080651 11 C 6.591852 4.021891 5.238930 3.800818 1.344810 12 C 4.083770 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712792 3.807187 5.595718 2.955523 5.048973 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244536 7.975554 9.159447 20 C 3.979953 7.629227 9.471604 4.749108 6.043872 21 C 4.695788 8.720687 10.828836 6.073230 7.042192 22 C 6.069738 9.945699 11.625136 6.959510 7.950904 23 C 6.759701 10.211072 11.205365 6.762099 7.992363 24 C 6.292598 9.302079 9.900031 5.603866 7.127850 25 C 4.977782 7.982732 8.962369 4.465698 6.104530 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833789 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599935 1.353007 4.065834 3.683852 3.679084 32 H 7.991429 6.920444 6.814204 4.782424 3.122707 33 H 6.776752 3.415749 5.039142 4.288995 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840439 37 H 4.419719 8.732400 11.359608 6.576971 7.296807 38 H 6.766781 10.808868 12.674545 7.981883 8.802091 39 H 7.118225 9.741434 9.737794 5.790578 7.452485 40 H 4.921524 7.361533 7.951043 3.614008 5.602441 41 H 6.555860 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149047 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839083 6.765770 2.721349 2.042557 46 H 4.205337 4.649288 5.472431 2.619522 5.173624 47 H 3.462978 4.387733 6.570562 3.938628 5.954221 48 H 4.608690 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170170 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941740 0.000000 11 C 2.201628 1.321097 5.659483 11.329785 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407250 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722379 15 C 5.733296 6.923214 3.169513 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031609 2.305366 7.756216 7.336377 18 C 5.232960 7.358981 1.377499 6.858758 6.538024 19 C 8.236736 10.379949 6.482612 1.162374 9.093427 20 C 5.620831 7.858187 2.461103 5.390008 6.842567 21 C 6.536831 8.789892 3.730628 4.829831 7.715252 22 C 7.260544 9.511166 4.874977 3.508204 8.330762 23 C 7.182156 9.390765 5.085882 2.591265 8.158194 24 C 6.356286 8.521702 4.248215 3.509325 7.333431 25 C 5.523127 7.716510 2.867579 4.831462 6.634445 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398180 4.471401 5.180076 11.507105 4.775497 28 C 5.483728 5.047998 6.529368 12.820883 5.623638 29 C 6.175322 5.506983 7.203679 13.910732 6.298112 30 C 5.915782 5.416889 6.684519 13.782176 6.205059 31 C 4.908995 4.866020 5.359353 12.562634 5.432099 32 H 2.100039 2.150098 6.347626 9.643257 1.081838 33 H 3.230380 2.148552 6.153835 12.274435 3.145358 34 H 3.243616 5.022893 1.912373 8.158648 4.380867 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921492 3.349247 7.712523 8.190133 37 H 6.907917 9.116524 4.071846 5.633649 8.111512 38 H 8.093461 10.325564 5.833746 3.490123 9.132558 39 H 6.614086 8.664850 4.888201 3.492588 7.469734 40 H 5.108778 7.194956 2.520198 5.646024 6.196334 41 H 4.187995 4.537495 4.923208 10.699308 4.577855 42 H 7.122987 6.232867 8.277094 14.912507 7.123506 43 H 6.712344 6.088901 7.445593 14.694863 6.974679 44 H 3.258279 3.957383 4.081752 10.967680 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632346 6.953062 2.986135 9.629655 6.658037 47 H 6.632449 7.913464 3.468439 10.538478 7.736457 48 H 6.078359 6.931867 4.176264 11.318947 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479257 17 C 7.205943 4.782502 4.812231 3.912268 4.669652 18 C 6.666152 4.379548 4.264951 3.667700 4.343324 19 C 10.368308 8.960322 8.921261 8.914421 9.256572 20 C 7.381179 5.359474 5.277397 4.930074 5.474199 21 C 8.374803 6.405185 6.524092 6.142544 6.763528 22 C 9.253517 7.483960 7.589947 7.340133 7.878866 23 C 9.250480 7.671625 7.622057 7.537870 7.927692 24 C 8.360678 6.825204 6.589769 6.593713 6.867653 25 C 7.383533 5.626590 5.334352 5.232068 5.558023 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384358 2.658529 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124992 5.740454 5.871528 4.948571 5.669220 37 H 8.621335 6.561110 6.817600 6.309314 7.040847 38 H 10.093656 8.347069 8.552877 8.271607 8.857404 39 H 8.606980 7.280592 6.930196 7.069576 7.210345 40 H 6.829422 5.136027 4.615319 4.607078 4.786762 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517682 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761401 7.935457 7.048821 8.888712 7.142677 33 H 5.722139 7.618949 7.213452 11.283112 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135192 5.003138 9.874840 6.123338 45 H 2.552588 3.919487 3.531078 8.120778 4.475382 46 H 2.763942 4.792924 4.183514 8.565966 5.078978 47 H 2.689585 4.480678 4.392892 9.428874 5.578475 48 H 3.434301 5.703896 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031556 9.072270 9.025010 7.915835 6.705357 27 C 8.696275 9.603531 9.356625 8.133948 7.049412 28 C 10.079060 10.986583 10.715478 9.471077 8.410986 29 C 10.840777 11.847950 11.703192 10.513526 9.372110 30 C 10.323618 11.430706 11.448782 10.353772 9.123397 31 C 8.969950 10.100837 10.180202 9.137471 7.875344 32 H 7.923967 8.372041 8.095484 7.325253 6.817664 33 H 9.097273 10.060756 10.115152 9.208486 8.151366 34 H 5.105022 5.998745 5.843246 4.725101 3.531865 35 H 6.800758 8.070039 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662396 7.387667 6.404443 42 H 11.918154 12.914319 12.740725 11.530524 10.411044 43 H 11.054326 12.213620 12.314746 11.265672 10.002677 44 H 7.090138 8.247347 8.556996 7.778497 6.542495 45 H 5.418986 6.518324 6.813467 6.092266 4.902047 46 H 6.434169 7.420874 7.299971 6.144541 4.914864 47 H 6.773752 7.929633 8.085245 7.122452 5.811278 48 H 7.826410 8.928561 8.928058 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608467 6.429622 7.194196 7.206741 33 H 3.141598 3.656999 4.065583 4.061802 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336205 9.142071 10.511757 11.159756 10.518167 38 H 10.051630 10.628409 12.013626 12.845573 12.382228 39 H 8.137900 8.171047 9.453990 10.589000 10.571225 40 H 5.884074 6.111610 7.450819 8.461101 8.304413 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486748 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733617 5.439415 5.222379 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012216 4.960230 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849492 8.739706 8.543071 5.218979 5.204583 37 H 9.141233 8.386673 9.278452 5.634999 6.814611 38 H 11.036373 9.131555 10.904451 7.023339 8.939192 39 H 9.432239 7.372471 9.479963 5.012393 8.078926 40 H 7.115648 6.447264 7.558685 2.743532 5.623996 41 H 3.368800 5.267273 4.217340 3.169807 4.519809 42 H 3.389592 7.975383 4.828809 6.929638 6.059532 43 H 2.135645 7.996774 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559998 45 H 4.103361 4.595577 3.788894 2.553410 3.023853 46 H 4.246713 7.401173 6.238249 2.643506 3.062083 47 H 4.425518 8.584371 6.822379 3.876357 2.513193 48 H 3.063952 7.871547 5.722866 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305993 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804664 10.087211 7.322795 5.421517 42 H 11.087156 12.242922 13.917221 11.564561 9.479910 43 H 9.721109 11.165595 13.133864 11.535425 9.225517 44 H 6.026053 7.104797 9.056856 8.291869 6.097313 45 H 4.824824 5.524763 7.339110 6.661962 4.587001 46 H 5.804358 6.869488 8.445815 6.372177 4.036738 47 H 5.371369 6.958485 8.858193 7.542240 5.155833 48 H 6.700589 8.106203 9.917877 8.081840 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891831 6.871889 5.983860 4.906835 4.821751 48 H 3.550199 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830358675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000017 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000006 0.000000240 -0.000000048 2 9 0.000000261 0.000000813 0.000000487 3 9 -0.000000016 0.000000742 0.000000108 4 8 -0.000000056 0.000000081 0.000000016 5 7 0.000000456 -0.000000098 0.000000459 6 7 0.000000283 -0.000000263 0.000000448 7 7 0.000000573 -0.000000174 0.000000666 8 7 -0.000000129 -0.000000019 -0.000000223 9 7 -0.000000419 -0.000001705 -0.000000866 10 6 0.000000440 -0.000000431 0.000000561 11 6 0.000000430 0.000000123 0.000000668 12 6 0.000000222 0.000000137 0.000000381 13 6 0.000000043 0.000000230 0.000000137 14 6 -0.000000054 0.000000445 0.000000029 15 6 -0.000000242 0.000000606 -0.000000241 16 6 -0.000000066 0.000000166 -0.000000054 17 6 -0.000000159 -0.000000144 -0.000000109 18 6 -0.000000131 -0.000000264 -0.000000363 19 6 -0.000000531 -0.000001338 -0.000000911 20 6 -0.000000199 -0.000000580 -0.000000397 21 6 -0.000000173 -0.000000822 -0.000000287 22 6 -0.000000179 -0.000001124 -0.000000545 23 6 -0.000000258 -0.000001192 -0.000000622 24 6 -0.000000342 -0.000000931 -0.000000509 25 6 -0.000000229 -0.000000655 -0.000000519 26 6 0.000000080 0.000000553 0.000000204 27 6 -0.000000008 0.000000545 0.000000149 28 6 0.000000083 0.000000749 0.000000189 29 6 0.000000126 0.000001011 0.000000365 30 6 0.000000195 0.000001028 0.000000478 31 6 0.000000218 0.000000767 0.000000411 32 1 0.000000469 -0.000000618 0.000000535 33 1 0.000000514 0.000000293 0.000000733 34 1 -0.000000082 -0.000000016 -0.000000178 35 1 0.000000039 0.000000587 0.000000145 36 1 -0.000000147 -0.000000232 -0.000000177 37 1 -0.000000145 -0.000000760 -0.000000296 38 1 -0.000000248 -0.000001261 -0.000000550 39 1 -0.000000429 -0.000000954 -0.000000743 40 1 -0.000000305 -0.000000456 -0.000000501 41 1 -0.000000051 0.000000346 -0.000000013 42 1 0.000000162 0.000001185 0.000000417 43 1 0.000000285 0.000001211 0.000000593 44 1 0.000000343 0.000000296 0.000000522 45 1 0.000000245 -0.000000057 0.000000284 46 1 -0.000000327 0.000000450 -0.000000359 47 1 -0.000000312 0.000000699 -0.000000313 48 1 -0.000000225 0.000000792 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001705 RMS 0.000000508 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 0.000000031 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.41D-11 DEPred=-3.50D-12 R= 4.03D+00 Trust test= 4.03D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.91718817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.363165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975543 6.693356 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382594 9.366903 -0.039971 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112732 11.201111 5.092205 6 7 0 2.117570 10.929028 5.949316 7 7 0 2.699238 12.613265 4.557536 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764181 4.213628 11.972955 10 6 0 3.042221 11.800595 5.588994 11 6 0 1.476796 12.202161 4.271309 12 6 0 -0.110676 10.433589 5.114461 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341264 4.377542 15 6 0 -1.363540 7.116946 3.455197 16 6 0 -1.474793 7.893219 5.807162 17 6 0 -2.183719 7.277528 8.049448 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979996 4.694073 11.262082 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114994 6.362607 10.059540 22 6 0 0.815606 5.789121 10.909366 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268893 5.361923 9.013074 25 6 0 1.328603 5.934755 8.171809 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724346 0.662983 29 6 0 0.330573 10.509348 0.053107 30 6 0 -0.787961 10.870526 0.796543 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996885 11.854831 6.095006 33 1 0 0.828085 12.596885 3.501698 34 1 0 0.904310 7.985733 5.327961 35 1 0 -2.211719 8.974573 4.140777 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028796 6.769990 10.479511 38 1 0 0.624074 5.737004 11.975679 39 1 0 3.197527 4.971249 8.610948 40 1 0 1.519694 5.988991 7.105928 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453406 10.828074 -0.975821 43 1 0 -1.576000 11.482664 0.371977 44 1 0 -0.940587 11.085167 4.835913 45 1 0 -0.253853 10.109019 6.146633 46 1 0 -0.481167 6.499092 3.637256 47 1 0 -2.256678 6.513200 3.635051 48 1 0 -1.363557 7.424953 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439569 3.884178 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195324 3.083106 1.348469 7 N 7.625229 5.329501 5.637039 4.488324 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684797 13.144406 9.009736 10.158731 10 C 7.206045 5.845277 6.167918 4.057590 2.080651 11 C 6.591857 4.021896 5.238921 3.800806 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712790 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260118 17 C 1.713265 6.331303 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333792 19 C 8.183772 11.568652 12.244535 7.975556 9.159454 20 C 3.979954 7.629230 9.471604 4.749109 6.043878 21 C 4.695788 8.720701 10.828844 6.073241 7.042219 22 C 6.069737 9.945712 11.625144 6.959520 7.950930 23 C 6.759702 10.211077 11.205364 6.762101 7.992371 24 C 6.292599 9.302074 9.900022 5.603859 7.127836 25 C 4.977784 7.982726 8.962359 4.465689 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032127 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991424 6.920450 6.814226 4.782425 3.122707 33 H 6.776762 3.415754 5.039118 4.288979 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448122 7.241672 10.601076 6.039942 6.840444 37 H 4.419718 8.732423 11.359624 6.576989 7.296851 38 H 6.766780 10.808887 12.674558 7.981897 8.802128 39 H 7.118227 9.741423 9.737777 5.790563 7.452456 40 H 4.921527 7.361518 7.951023 3.613984 5.602401 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115129 43 H 7.361161 2.554501 4.507395 5.764526 5.439587 44 H 4.149054 2.310302 6.145748 3.358953 2.072497 45 H 3.492323 3.839081 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424526 0.000000 9 N 9.170177 11.255063 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941743 0.000000 11 C 2.201628 1.321097 5.659481 11.329790 2.085211 12 C 2.430539 3.599551 3.369463 10.037000 3.469098 13 C 3.295085 4.407247 2.966601 10.004536 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733300 6.923210 3.169513 10.357363 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020389 8.031613 2.305366 7.756216 7.336376 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236742 10.379950 6.482613 1.162374 9.093430 20 C 5.620834 7.858188 2.461103 5.390008 6.842567 21 C 6.536855 8.789919 3.730631 4.829831 7.715277 22 C 7.260568 9.511191 4.874980 3.508203 8.330786 23 C 7.182162 9.390766 5.085883 2.591264 8.158196 24 C 6.356270 8.521677 4.248214 3.509325 7.333408 25 C 5.523107 7.716483 2.867576 4.831462 6.634418 26 C 4.024348 4.365369 4.423074 11.339433 4.652806 27 C 4.398195 4.471399 5.180075 11.507106 4.775507 28 C 5.483744 5.047999 6.529368 12.820884 5.623651 29 C 6.175336 5.506988 7.203679 13.910734 6.298126 30 C 5.915793 5.416896 6.684520 13.782180 6.205071 31 C 4.909003 4.866025 5.359354 12.562638 5.432108 32 H 2.100039 2.150098 6.347621 9.643258 1.081838 33 H 3.230380 2.148552 6.153833 12.274439 3.145358 34 H 3.243620 5.022885 1.912373 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921497 3.349247 7.712525 8.190132 37 H 6.907958 9.116572 4.071851 5.633648 8.111555 38 H 8.093497 10.325605 5.833749 3.490123 9.132597 39 H 6.614055 8.664805 4.888198 3.492589 7.469692 40 H 5.108735 7.194903 2.520193 5.646024 6.196283 41 H 4.188010 4.537489 4.923207 10.699309 4.577864 42 H 7.123002 6.232873 8.277093 14.912508 7.123521 43 H 6.712353 6.088910 7.445594 14.694867 6.974690 44 H 3.258277 3.957386 4.081757 10.967691 4.116032 45 H 2.516941 4.185358 2.759496 9.211203 3.746530 46 H 5.632352 6.953056 2.986134 9.629652 6.658038 47 H 6.632451 7.913462 3.468437 10.538473 7.736457 48 H 6.078366 6.931865 4.176264 11.318945 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669649 18 C 6.666155 4.379555 4.264953 3.667700 4.343322 19 C 10.368312 8.960332 8.921264 8.914421 9.256569 20 C 7.381184 5.359482 5.277400 4.930074 5.474197 21 C 8.374831 6.405211 6.524105 6.142548 6.763523 22 C 9.253542 7.483984 7.589959 7.340136 7.878860 23 C 9.250484 7.671634 7.622061 7.537870 7.927690 24 C 8.360659 6.825199 6.589764 6.593711 6.867654 25 C 7.383511 5.626581 5.334344 5.232066 5.558025 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856943 3.581277 4.861182 5.902128 34 H 4.384349 2.658529 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125000 5.740461 5.871530 4.948571 5.669216 37 H 8.621383 6.561149 6.817622 6.309321 7.040840 38 H 10.093696 8.347101 8.552894 8.271612 8.857396 39 H 8.606943 7.280576 6.930184 7.069571 7.210347 40 H 6.829377 5.136001 4.615300 4.607073 4.786769 41 H 4.007826 3.822480 2.724038 3.860046 3.813595 42 H 5.519765 6.129056 5.434472 6.172760 6.058686 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761397 7.935453 7.048817 8.888712 7.142674 33 H 5.722140 7.618960 7.213458 11.283116 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673442 3.406810 39 H 6.183017 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033091 2.685433 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866469 44 H 3.378940 5.135202 5.003147 9.874851 6.123349 45 H 2.552589 3.919493 3.531086 8.120790 4.475393 46 H 2.763942 4.792920 4.183511 8.565962 5.078975 47 H 2.689584 4.480672 4.392887 9.428869 5.578470 48 H 3.434301 5.703894 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031568 9.072281 9.025013 7.915829 6.705349 27 C 8.696285 9.603540 9.356626 8.133940 7.049402 28 C 10.079069 10.986591 10.715479 9.471069 8.410976 29 C 10.840788 11.847960 11.703193 10.513519 9.372102 30 C 10.323630 11.430717 11.448784 10.353765 9.123389 31 C 8.969962 10.100849 10.180205 9.137466 7.875337 32 H 7.923989 8.372063 8.095483 7.325226 6.817635 33 H 9.097302 10.060783 10.115157 9.208467 8.151345 34 H 5.105032 5.998754 5.843249 4.725095 3.531856 35 H 6.800763 8.070043 8.397788 7.540982 6.166327 36 H 2.928440 4.248958 5.272060 5.286506 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662396 7.387658 6.404432 42 H 11.918165 12.914329 12.740726 11.530517 10.411036 43 H 11.054339 12.213631 12.314749 11.265667 10.002670 44 H 7.090166 8.247372 8.557007 7.778493 6.542489 45 H 5.419015 6.518350 6.813479 6.092262 4.902039 46 H 6.434162 7.420867 7.299968 6.144543 4.914867 47 H 6.773739 7.929621 8.085240 7.122455 5.811283 48 H 7.826406 8.928557 8.928056 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608481 6.429641 7.194214 7.206755 33 H 3.141584 3.656977 4.065561 4.061786 3.593018 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336226 9.142089 10.511774 11.159775 10.518188 38 H 10.051646 10.628423 12.013640 12.845588 12.382244 39 H 8.137886 8.171031 9.453974 10.588985 10.571211 40 H 5.884055 6.111589 7.450800 8.461082 8.304396 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471033 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012216 4.960219 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849494 8.739701 8.543084 5.218980 5.204583 37 H 9.141255 8.386714 9.278501 5.635015 6.814620 38 H 11.036391 9.131592 10.904492 7.023351 8.939198 39 H 9.432226 7.372424 9.479927 5.012380 8.078921 40 H 7.115631 6.447211 7.558641 2.743509 5.623990 41 H 3.368800 5.267288 4.217316 3.169807 4.519809 42 H 3.389592 7.975404 4.828794 6.929638 6.059532 43 H 2.135646 7.996788 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682092 3.640363 2.560000 45 H 4.103360 4.595574 3.788898 2.553411 3.023850 46 H 4.246711 7.401177 6.238236 2.643507 3.062083 47 H 4.425517 8.584373 6.822372 3.876356 2.513193 48 H 3.063950 7.871554 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305979 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804680 10.087224 7.322778 5.421495 42 H 11.087156 12.242940 13.917236 11.564546 9.479892 43 H 9.721111 11.165616 13.133882 11.535412 9.225501 44 H 6.026063 7.104838 9.056890 8.291855 6.097291 45 H 4.824830 5.524806 7.339145 6.661948 4.586976 46 H 5.804354 6.869479 8.445806 6.372182 4.036748 47 H 5.371363 6.958468 8.858176 7.542248 5.155847 48 H 6.700586 8.106199 9.917872 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550199 5.130730 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828780820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 0.000000192 0.000000019 2 9 0.000000232 0.000000821 0.000000471 3 9 -0.000000009 0.000000748 0.000000101 4 8 -0.000000017 0.000000078 -0.000000112 5 7 0.000000194 0.000000016 0.000000538 6 7 0.000000446 -0.000000400 0.000000334 7 7 0.000000532 -0.000000120 0.000000763 8 7 -0.000000181 -0.000000102 -0.000000231 9 7 -0.000000451 -0.000001657 -0.000000907 10 6 0.000000442 -0.000000376 0.000000544 11 6 0.000000536 -0.000000028 0.000000647 12 6 0.000000313 0.000000094 0.000000354 13 6 0.000000089 0.000000396 0.000000131 14 6 -0.000000060 0.000000422 -0.000000010 15 6 -0.000000236 0.000000601 -0.000000199 16 6 0.000000009 0.000000169 -0.000000074 17 6 -0.000000098 -0.000000111 -0.000000244 18 6 -0.000000182 -0.000000277 -0.000000133 19 6 -0.000000290 -0.000001533 -0.000000687 20 6 -0.000000220 -0.000000565 -0.000000342 21 6 -0.000000215 -0.000000771 -0.000000481 22 6 -0.000000248 -0.000001067 -0.000000522 23 6 -0.000000375 -0.000001117 -0.000000607 24 6 -0.000000369 -0.000000918 -0.000000732 25 6 -0.000000303 -0.000000647 -0.000000514 26 6 0.000000106 0.000000536 0.000000226 27 6 0.000000048 0.000000520 0.000000102 28 6 0.000000003 0.000000774 0.000000230 29 6 0.000000159 0.000001010 0.000000368 30 6 0.000000230 0.000001015 0.000000448 31 6 0.000000156 0.000000822 0.000000364 32 1 0.000000466 -0.000000616 0.000000525 33 1 0.000000493 0.000000312 0.000000741 34 1 -0.000000067 -0.000000098 -0.000000029 35 1 0.000000020 0.000000601 0.000000146 36 1 -0.000000068 -0.000000234 -0.000000210 37 1 -0.000000100 -0.000000734 -0.000000300 38 1 -0.000000214 -0.000001247 -0.000000510 39 1 -0.000000398 -0.000000995 -0.000000720 40 1 -0.000000322 -0.000000471 -0.000000504 41 1 -0.000000051 0.000000345 -0.000000007 42 1 0.000000163 0.000001180 0.000000437 43 1 0.000000278 0.000001211 0.000000603 44 1 0.000000329 0.000000286 0.000000481 45 1 0.000000216 -0.000000022 0.000000340 46 1 -0.000000319 0.000000458 -0.000000359 47 1 -0.000000329 0.000000689 -0.000000315 48 1 -0.000000221 0.000000812 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001657 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000027 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= -5.46D-12 DEPred=-7.36D-12 R= 7.41D-01 Trust test= 7.41D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.47623840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.387255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693352 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366913 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112729 11.201108 5.092209 6 7 0 2.117575 10.929017 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213638 11.972957 10 6 0 3.042220 11.800591 5.588990 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277523 8.049445 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694080 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268882 5.361901 9.013071 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732748 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509356 0.053111 30 6 0 -0.787958 10.870531 0.796546 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996888 11.854824 6.094996 33 1 0 0.828067 12.596898 3.501719 34 1 0 0.904310 7.985727 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028776 6.770036 10.479513 38 1 0 0.624094 5.737054 11.975685 39 1 0 3.197508 4.971210 8.610944 40 1 0 1.519674 5.988948 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828085 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940589 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513195 3.635042 48 1 0 -1.363553 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884177 5.596077 2.841717 0.000000 6 N 5.924573 5.184267 6.195308 3.083101 1.348469 7 N 7.625228 5.329496 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684793 13.144406 9.009733 10.158722 10 C 7.206048 5.845274 6.167905 4.057590 2.080651 11 C 6.591853 4.021893 5.238928 3.800816 1.344810 12 C 4.083771 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345491 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244535 7.975554 9.159446 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042195 22 C 6.069738 9.945701 11.625137 6.959511 7.950906 23 C 6.759702 10.211073 11.205364 6.762099 7.992362 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991429 6.920446 6.814206 4.782423 3.122707 33 H 6.776755 3.415751 5.039138 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039942 6.840440 37 H 4.419719 8.732404 11.359610 6.576973 7.296813 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118225 9.741432 9.737790 5.790574 7.452477 40 H 4.921525 7.361531 7.951039 3.614003 5.602432 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149050 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472430 2.619523 5.173623 47 H 3.462977 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424529 0.000000 9 N 9.170167 11.255058 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941737 0.000000 11 C 2.201628 1.321097 5.659482 11.329783 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169513 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020391 8.031610 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236733 10.379946 6.482612 1.162374 9.093424 20 C 5.620830 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789894 3.730628 4.829831 7.715254 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182154 9.390762 5.085882 2.591265 8.158191 24 C 6.356281 8.521695 4.248215 3.509325 7.333424 25 C 5.523121 7.716503 2.867578 4.831462 6.634437 26 C 4.024339 4.365369 4.423073 11.339430 4.652800 27 C 4.398182 4.471400 5.180076 11.507104 4.775498 28 C 5.483730 5.047998 6.529368 12.820882 5.623640 29 C 6.175324 5.506984 7.203679 13.910732 6.298115 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908997 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643252 1.081838 33 H 3.230380 2.148552 6.153834 12.274433 3.145358 34 H 3.243616 5.022891 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921493 3.349247 7.712524 8.190133 37 H 6.907923 9.116531 4.071847 5.633649 8.111517 38 H 8.093465 10.325568 5.833746 3.490123 9.132562 39 H 6.614077 8.664839 4.888201 3.492588 7.469723 40 H 5.108768 7.194945 2.520197 5.646024 6.196323 41 H 4.187996 4.537493 4.923208 10.699307 4.577855 42 H 7.122989 6.232868 8.277094 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081753 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986135 9.629656 6.658036 47 H 6.632449 7.913464 3.468439 10.538478 7.736456 48 H 6.078360 6.931866 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368306 8.960322 8.921260 8.914421 9.256572 20 C 7.381179 5.359474 5.277397 4.930074 5.474199 21 C 8.374806 6.405189 6.524094 6.142544 6.763528 22 C 9.253519 7.483963 7.589949 7.340133 7.878865 23 C 9.250478 7.671625 7.622057 7.537870 7.927692 24 C 8.360672 6.825202 6.589768 6.593713 6.867654 25 C 7.383527 5.626587 5.334350 5.232068 5.558024 26 C 3.298779 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081116 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124993 5.740456 5.871528 4.948571 5.669219 37 H 8.621342 6.561116 6.817603 6.309315 7.040846 38 H 10.093661 8.347073 8.552879 8.271608 8.857403 39 H 8.606971 7.280588 6.930194 7.069575 7.210346 40 H 6.829413 5.136022 4.615315 4.607077 4.786764 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722163 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935456 7.048819 8.888707 7.142674 33 H 5.722139 7.618951 7.213452 11.283111 8.076520 34 H 2.428647 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874841 6.123339 45 H 2.552588 3.919488 3.531079 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565966 5.078978 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986583 10.715478 9.471075 8.410984 29 C 10.840779 11.847951 11.703191 10.513525 9.372108 30 C 10.323619 11.430708 11.448782 10.353770 9.123395 31 C 8.969951 10.100839 10.180202 9.137470 7.875343 32 H 7.923968 8.372041 8.095480 7.325245 6.817656 33 H 9.097276 10.060759 10.115151 9.208481 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070040 8.397787 7.540983 6.166330 36 H 2.928444 4.248960 5.272058 5.286501 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265671 10.002675 44 H 7.090142 8.247350 8.556997 7.778495 6.542494 45 H 5.418990 6.518327 6.813468 6.092264 4.902044 46 H 6.434169 7.420874 7.299971 6.144542 4.914865 47 H 6.773751 7.929632 8.085245 7.122454 5.811280 48 H 7.826409 8.928560 8.928058 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141596 3.656996 4.065580 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209192 37 H 8.336208 9.142074 10.511759 11.159759 10.518170 38 H 10.051632 10.628410 12.013628 12.845575 12.382230 39 H 8.137897 8.171044 9.453987 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012215 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739705 8.543074 5.218980 5.204583 37 H 9.141237 8.386678 9.278459 5.635001 6.814612 38 H 11.036376 9.131558 10.904456 7.023340 8.939193 39 H 9.432236 7.372459 9.479955 5.012390 8.078925 40 H 7.115645 6.447252 7.558676 2.743528 5.623995 41 H 3.368800 5.267274 4.217336 3.169807 4.519809 42 H 3.389592 7.975386 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876357 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087213 7.322792 5.421512 42 H 11.087156 12.242924 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133867 11.535422 9.225514 44 H 6.026055 7.104803 9.056861 8.291865 6.097308 45 H 4.824825 5.524770 7.339115 6.661958 4.586996 46 H 5.804357 6.869487 8.445815 6.372179 4.036740 47 H 5.371368 6.958483 8.858191 7.542243 5.155836 48 H 6.700588 8.106203 9.917877 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830566899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000023 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2452 580. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000034 0.000000265 -0.000000093 2 9 0.000000271 0.000000811 0.000000484 3 9 -0.000000000 0.000000737 0.000000096 4 8 -0.000000087 0.000000068 0.000000060 5 7 0.000000555 -0.000000118 0.000000504 6 7 0.000000207 -0.000000228 0.000000387 7 7 0.000000627 -0.000000130 0.000000642 8 7 -0.000000239 0.000000014 -0.000000235 9 7 -0.000000472 -0.000001675 -0.000000913 10 6 0.000000434 -0.000000477 0.000000600 11 6 0.000000322 0.000000089 0.000000673 12 6 0.000000223 0.000000168 0.000000394 13 6 0.000000025 0.000000209 0.000000111 14 6 -0.000000072 0.000000454 0.000000058 15 6 -0.000000241 0.000000613 -0.000000241 16 6 0.000000047 0.000000126 -0.000000013 17 6 -0.000000164 -0.000000158 -0.000000069 18 6 -0.000000029 -0.000000258 -0.000000445 19 6 -0.000000318 -0.000001464 -0.000000718 20 6 -0.000000196 -0.000000590 -0.000000396 21 6 -0.000000181 -0.000000813 -0.000000313 22 6 -0.000000290 -0.000001077 -0.000000505 23 6 -0.000000331 -0.000001147 -0.000000708 24 6 -0.000000335 -0.000000916 -0.000000627 25 6 -0.000000272 -0.000000633 -0.000000527 26 6 0.000000081 0.000000561 0.000000187 27 6 -0.000000047 0.000000556 0.000000181 28 6 0.000000095 0.000000739 0.000000204 29 6 0.000000124 0.000001020 0.000000345 30 6 0.000000168 0.000001035 0.000000503 31 6 0.000000255 0.000000732 0.000000434 32 1 0.000000486 -0.000000612 0.000000539 33 1 0.000000526 0.000000298 0.000000735 34 1 -0.000000066 0.000000002 -0.000000216 35 1 0.000000049 0.000000580 0.000000142 36 1 -0.000000170 -0.000000239 -0.000000151 37 1 -0.000000143 -0.000000764 -0.000000290 38 1 -0.000000236 -0.000001269 -0.000000524 39 1 -0.000000405 -0.000000969 -0.000000735 40 1 -0.000000301 -0.000000462 -0.000000482 41 1 -0.000000051 0.000000349 -0.000000022 42 1 0.000000164 0.000001188 0.000000407 43 1 0.000000285 0.000001213 0.000000587 44 1 0.000000354 0.000000288 0.000000530 45 1 0.000000247 -0.000000049 0.000000261 46 1 -0.000000334 0.000000450 -0.000000363 47 1 -0.000000307 0.000000698 -0.000000316 48 1 -0.000000226 0.000000784 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001675 RMS 0.000000509 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 0.000000034 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= 1.00D-11 DEPred=-5.39D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.94820843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 -0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11761 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 -3.13508 0.00000 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0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.871718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975542 6.693356 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366901 -0.039972 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112733 11.201111 5.092206 6 7 0 2.117570 10.929027 5.949318 7 7 0 2.699241 12.613262 4.557536 8 7 0 -0.488849 7.381093 6.490152 9 7 0 3.764182 4.213629 11.972955 10 6 0 3.042222 11.800593 5.588995 11 6 0 1.476798 12.202159 4.271309 12 6 0 -0.110675 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363541 7.116946 3.455197 16 6 0 -1.474793 7.893219 5.807162 17 6 0 -2.183719 7.277527 8.049448 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979996 4.694074 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114995 6.362604 10.059539 22 6 0 0.815605 5.789119 10.909366 23 6 0 2.015264 5.284081 10.388634 24 6 0 2.268895 5.361927 9.013075 25 6 0 1.328605 5.934759 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724345 0.662983 29 6 0 0.330572 10.509347 0.053107 30 6 0 -0.787961 10.870526 0.796543 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996886 11.854828 6.095008 33 1 0 0.828088 12.596883 3.501697 34 1 0 0.904309 7.985733 5.327961 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733752 7.069974 8.956135 37 1 0 -1.028799 6.769984 10.479510 38 1 0 0.624071 5.736999 11.975678 39 1 0 3.197530 4.971257 8.610949 40 1 0 1.519697 5.988997 7.105929 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453405 10.828073 -0.975821 43 1 0 -1.576000 11.482664 0.371976 44 1 0 -0.940586 11.085168 4.835913 45 1 0 -0.253853 10.109020 6.146633 46 1 0 -0.481168 6.499093 3.637255 47 1 0 -2.256679 6.513201 3.635051 48 1 0 -1.363559 7.424954 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439570 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184270 6.195326 3.083106 1.348469 7 N 7.625230 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158730 10 C 7.206045 5.845279 6.167920 4.057589 2.080651 11 C 6.591858 4.021898 5.238920 3.800805 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568652 12.244535 7.975557 9.159453 20 C 3.979954 7.629231 9.471604 4.749109 6.043877 21 C 4.695788 8.720703 10.828845 6.073242 7.042221 22 C 6.069737 9.945713 11.625144 6.959521 7.950931 23 C 6.759702 10.211077 11.205364 6.762101 7.992369 24 C 6.292599 9.302073 9.900020 5.603857 7.127832 25 C 4.977784 7.982725 8.962358 4.465687 6.104508 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814228 4.782425 3.122707 33 H 6.776764 3.415756 5.039115 4.288977 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840445 37 H 4.419718 8.732425 11.359625 6.576991 7.296855 38 H 6.766780 10.808888 12.674559 7.981899 8.802131 39 H 7.118227 9.741421 9.737774 5.790561 7.452451 40 H 4.921528 7.361516 7.951020 3.613981 5.602395 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472427 2.619525 5.173623 47 H 3.462973 4.387731 6.570559 3.938629 5.954220 48 H 4.608687 3.469745 4.877631 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170175 11.255059 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430539 3.599551 3.369463 10.037000 3.469098 13 C 3.295085 4.407246 2.966601 10.004536 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733300 6.923210 3.169513 10.357364 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538021 19 C 8.236740 10.379947 6.482613 1.162374 9.093426 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536856 8.789920 3.730631 4.829831 7.715278 22 C 7.260568 9.511191 4.874980 3.508204 8.330786 23 C 7.182160 9.390763 5.085883 2.591265 8.158193 24 C 6.356265 8.521671 4.248214 3.509325 7.333401 25 C 5.523101 7.716477 2.867576 4.831462 6.634412 26 C 4.024349 4.365369 4.423074 11.339434 4.652807 27 C 4.398196 4.471399 5.180075 11.507106 4.775508 28 C 5.483746 5.047999 6.529367 12.820884 5.623653 29 C 6.175338 5.506990 7.203678 13.910734 6.298128 30 C 5.915794 5.416898 6.684520 13.782180 6.205073 31 C 4.909004 4.866026 5.359354 12.562638 5.432109 32 H 2.100039 2.150098 6.347619 9.643253 1.081838 33 H 3.230380 2.148552 6.153833 12.274437 3.145358 34 H 3.243619 5.022883 1.912372 8.158651 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889743 8.921498 3.349247 7.712525 8.190132 37 H 6.907961 9.116576 4.071852 5.633648 8.111558 38 H 8.093499 10.325607 5.833750 3.490123 9.132598 39 H 6.614047 8.664796 4.888198 3.492589 7.469683 40 H 5.108727 7.194895 2.520192 5.646024 6.196274 41 H 4.188011 4.537488 4.923207 10.699309 4.577865 42 H 7.123004 6.232874 8.277093 14.912508 7.123523 43 H 6.712355 6.088912 7.445593 14.694867 6.974693 44 H 3.258277 3.957386 4.081758 10.967692 4.116032 45 H 2.516941 4.185358 2.759496 9.211203 3.746530 46 H 5.632352 6.953056 2.986135 9.629653 6.658038 47 H 6.632451 7.913461 3.468438 10.538474 7.736457 48 H 6.078367 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666155 4.379555 4.264953 3.667700 4.343322 19 C 10.368310 8.960332 8.921265 8.914422 9.256570 20 C 7.381183 5.359483 5.277400 4.930074 5.474197 21 C 8.374833 6.405213 6.524107 6.142548 6.763522 22 C 9.253543 7.483986 7.589961 7.340136 7.878860 23 C 9.250482 7.671634 7.622061 7.537871 7.927690 24 C 8.360654 6.825197 6.589763 6.593711 6.867656 25 C 7.383507 5.626579 5.334343 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902127 34 H 4.384348 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125002 5.740462 5.871530 4.948571 5.669216 37 H 8.621387 6.561153 6.817624 6.309321 7.040839 38 H 10.093699 8.347103 8.552896 8.271612 8.857396 39 H 8.606936 7.280573 6.930182 7.069571 7.210349 40 H 6.829369 5.135997 4.615297 4.607072 4.786771 41 H 4.007825 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761396 7.935452 7.048815 8.888707 7.142671 33 H 5.722140 7.618961 7.213458 11.283115 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863317 5.066774 4.646563 2.673443 3.406810 39 H 6.183017 5.881497 4.632037 2.674446 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514261 8.774741 8.661645 13.617506 9.866469 44 H 3.378941 5.135204 5.003148 9.874852 6.123350 45 H 2.552589 3.919495 3.531087 8.120791 4.475394 46 H 2.763942 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480671 4.392887 9.428870 5.578470 48 H 3.434301 5.703893 5.399616 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031569 9.072281 9.025013 7.915828 6.705348 27 C 8.696286 9.603541 9.356626 8.133939 7.049401 28 C 10.079070 10.986592 10.715479 9.471068 8.410975 29 C 10.840789 11.847961 11.703193 10.513518 9.372100 30 C 10.323631 11.430718 11.448785 10.353764 9.123388 31 C 8.969964 10.100850 10.180205 9.137465 7.875336 32 H 7.923989 8.372062 8.095479 7.325219 6.817628 33 H 9.097304 10.060784 10.115156 9.208463 8.151341 34 H 5.105033 5.998755 5.843249 4.725094 3.531855 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247980 9.040587 8.662396 7.387657 6.404431 42 H 11.918165 12.914330 12.740726 11.530516 10.411035 43 H 11.054340 12.213632 12.314749 11.265666 10.002669 44 H 7.090168 8.247374 8.557008 7.778492 6.542488 45 H 5.419018 6.518352 6.813480 6.092261 4.902037 46 H 6.434162 7.420867 7.299969 6.144544 4.914869 47 H 6.773738 7.929620 8.085241 7.122457 5.811285 48 H 7.826406 8.928557 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429643 7.194216 7.206757 33 H 3.141583 3.656975 4.065559 4.061785 3.593019 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336228 9.142091 10.511776 11.159777 10.518190 38 H 10.051647 10.628424 12.013641 12.845590 12.382246 39 H 8.137884 8.171029 9.453972 10.588983 10.571209 40 H 5.884053 6.111587 7.450797 8.461080 8.304394 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439410 5.222375 47 H 4.004458 4.723488 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012214 4.960217 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849494 8.739700 8.543086 5.218980 5.204583 37 H 9.141257 8.386716 9.278506 5.635017 6.814620 38 H 11.036392 9.131593 10.904495 7.023353 8.939198 39 H 9.432224 7.372414 9.479920 5.012379 8.078921 40 H 7.115629 6.447201 7.558635 2.743506 5.623990 41 H 3.368800 5.267289 4.217314 3.169806 4.519809 42 H 3.389592 7.975407 4.828793 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682093 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246710 7.401177 6.238235 2.643508 3.062083 47 H 4.425517 8.584372 6.822372 3.876357 2.513193 48 H 3.063950 7.871555 5.722855 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305977 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762731 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804682 10.087225 7.322776 5.421492 42 H 11.087156 12.242942 13.917238 11.564544 9.479890 43 H 9.721112 11.165618 13.133883 11.535410 9.225499 44 H 6.026065 7.104843 9.056894 8.291852 6.097288 45 H 4.824832 5.524810 7.339148 6.661945 4.586972 46 H 5.804354 6.869478 8.445806 6.372184 4.036750 47 H 5.371362 6.958466 8.858175 7.542251 5.155851 48 H 6.700585 8.106198 9.917872 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762345 4.402297 47 H 4.891830 6.871886 5.983858 4.906838 4.821750 48 H 3.550199 5.130730 4.544278 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828801968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000025 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2433 611. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 0.000000182 0.000000039 2 9 0.000000224 0.000000822 0.000000478 3 9 -0.000000023 0.000000751 0.000000114 4 8 -0.000000003 0.000000078 -0.000000129 5 7 0.000000187 0.000000042 0.000000499 6 7 0.000000452 -0.000000432 0.000000372 7 7 0.000000473 -0.000000142 0.000000750 8 7 -0.000000099 -0.000000155 -0.000000146 9 7 -0.000000415 -0.000001679 -0.000000875 10 6 0.000000463 -0.000000351 0.000000528 11 6 0.000000574 -0.000000004 0.000000649 12 6 0.000000313 0.000000091 0.000000344 13 6 0.000000103 0.000000387 0.000000155 14 6 -0.000000042 0.000000416 -0.000000034 15 6 -0.000000241 0.000000604 -0.000000200 16 6 -0.000000094 0.000000216 -0.000000132 17 6 -0.000000044 -0.000000116 -0.000000267 18 6 -0.000000230 -0.000000288 -0.000000059 19 6 -0.000000371 -0.000001482 -0.000000762 20 6 -0.000000233 -0.000000553 -0.000000361 21 6 -0.000000193 -0.000000774 -0.000000512 22 6 -0.000000227 -0.000001076 -0.000000528 23 6 -0.000000371 -0.000001120 -0.000000609 24 6 -0.000000363 -0.000000927 -0.000000698 25 6 -0.000000329 -0.000000641 -0.000000475 26 6 0.000000107 0.000000530 0.000000240 27 6 0.000000083 0.000000512 0.000000070 28 6 -0.000000006 0.000000786 0.000000212 29 6 0.000000165 0.000001000 0.000000385 30 6 0.000000246 0.000001012 0.000000432 31 6 0.000000119 0.000000850 0.000000340 32 1 0.000000463 -0.000000620 0.000000526 33 1 0.000000504 0.000000304 0.000000759 34 1 -0.000000082 -0.000000099 -0.000000020 35 1 0.000000014 0.000000613 0.000000145 36 1 -0.000000056 -0.000000227 -0.000000241 37 1 -0.000000094 -0.000000736 -0.000000297 38 1 -0.000000208 -0.000001246 -0.000000520 39 1 -0.000000405 -0.000000995 -0.000000716 40 1 -0.000000314 -0.000000476 -0.000000515 41 1 -0.000000050 0.000000342 -0.000000001 42 1 0.000000161 0.000001178 0.000000446 43 1 0.000000282 0.000001208 0.000000608 44 1 0.000000322 0.000000288 0.000000477 45 1 0.000000207 -0.000000034 0.000000360 46 1 -0.000000307 0.000000454 -0.000000354 47 1 -0.000000332 0.000000689 -0.000000311 48 1 -0.000000221 0.000000817 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001679 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000032 Search for a local minimum. Step number 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= 6.37D-12 DEPred=-6.87D-12 R=-9.26D-01 Trust test=-9.26D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.83229399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.746189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975534 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366913 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929016 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213639 11.972958 10 6 0 3.042221 11.800590 5.588989 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789149 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268883 5.361903 9.013071 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732748 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796546 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854823 6.094995 33 1 0 0.828067 12.596898 3.501719 34 1 0 0.904310 7.985727 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069969 8.956132 37 1 0 -1.028777 6.770035 10.479513 38 1 0 0.624093 5.737053 11.975685 39 1 0 3.197508 4.971212 8.610944 40 1 0 1.519675 5.988949 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513196 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884177 5.596077 2.841717 0.000000 6 N 5.924574 5.184267 6.195308 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684793 13.144406 9.009733 10.158722 10 C 7.206049 5.845274 6.167905 4.057590 2.080651 11 C 6.591854 4.021893 5.238929 3.800816 1.344810 12 C 4.083772 3.010825 5.824291 2.419701 1.444407 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345491 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042195 22 C 6.069738 9.945701 11.625137 6.959512 7.950907 23 C 6.759702 10.211073 11.205364 6.762099 7.992362 24 C 6.292598 9.302077 9.900029 5.603864 7.127844 25 C 4.977783 7.982730 8.962367 4.465696 6.104524 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991430 6.920445 6.814206 4.782423 3.122707 33 H 6.776755 3.415751 5.039139 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732404 11.359611 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118225 9.741431 9.737790 5.790574 7.452476 40 H 4.921525 7.361530 7.951039 3.614003 5.602431 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954220 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170167 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329783 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031610 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236733 10.379945 6.482613 1.162374 9.093423 20 C 5.620830 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789895 3.730628 4.829831 7.715255 22 C 7.260546 9.511168 4.874978 3.508204 8.330764 23 C 7.182154 9.390761 5.085882 2.591265 8.158191 24 C 6.356279 8.521694 4.248215 3.509325 7.333423 25 C 5.523120 7.716502 2.867578 4.831462 6.634436 26 C 4.024339 4.365369 4.423073 11.339430 4.652799 27 C 4.398182 4.471400 5.180076 11.507104 4.775497 28 C 5.483730 5.047998 6.529368 12.820882 5.623639 29 C 6.175324 5.506984 7.203679 13.910732 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908997 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907924 9.116532 4.071847 5.633649 8.111518 38 H 8.093465 10.325569 5.833746 3.490123 9.132563 39 H 6.614075 8.664837 4.888201 3.492588 7.469721 40 H 5.108767 7.194943 2.520197 5.646024 6.196321 41 H 4.187996 4.537493 4.923208 10.699308 4.577855 42 H 7.122989 6.232868 8.277094 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468439 10.538479 7.736456 48 H 6.078360 6.931866 4.176265 11.318948 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368306 8.960322 8.921261 8.914421 9.256573 20 C 7.381179 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405189 6.524094 6.142544 6.763528 22 C 9.253519 7.483963 7.589949 7.340133 7.878866 23 C 9.250478 7.671625 7.622057 7.537870 7.927693 24 C 8.360671 6.825201 6.589767 6.593713 6.867655 25 C 7.383527 5.626587 5.334350 5.232068 5.558025 26 C 3.298779 2.514298 1.523581 2.534667 2.995184 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871528 4.948571 5.669219 37 H 8.621342 6.561116 6.817604 6.309315 7.040846 38 H 10.093661 8.347073 8.552880 8.271608 8.857403 39 H 8.606969 7.280587 6.930193 7.069575 7.210347 40 H 6.829412 5.136021 4.615315 4.607077 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722952 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761400 7.935457 7.048819 8.888707 7.142674 33 H 5.722139 7.618951 7.213453 11.283110 8.076520 34 H 2.428647 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003139 9.874841 6.123340 45 H 2.552588 3.919489 3.531080 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031558 9.072271 9.025010 7.915834 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410984 29 C 10.840779 11.847952 11.703191 10.513525 9.372108 30 C 10.323620 11.430708 11.448782 10.353770 9.123395 31 C 8.969952 10.100839 10.180202 9.137470 7.875342 32 H 7.923969 8.372042 8.095479 7.325243 6.817655 33 H 9.097276 10.060759 10.115151 9.208480 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070040 8.397787 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286501 4.290288 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265671 10.002675 44 H 7.090143 8.247350 8.556996 7.778495 6.542493 45 H 5.418991 6.518327 6.813468 6.092263 4.902044 46 H 6.434169 7.420874 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085246 7.122454 5.811281 48 H 7.826409 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141597 3.656996 4.065580 4.061801 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518171 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171044 9.453987 10.588997 10.571222 40 H 5.884070 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739706 8.543074 5.218980 5.204583 37 H 9.141237 8.386679 9.278459 5.635001 6.814612 38 H 11.036376 9.131559 10.904456 7.023341 8.939193 39 H 9.432236 7.372456 9.479954 5.012390 8.078925 40 H 7.115645 6.447250 7.558675 2.743527 5.623995 41 H 3.368800 5.267274 4.217337 3.169807 4.519809 42 H 3.389592 7.975386 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322792 5.421512 42 H 11.087156 12.242925 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133867 11.535422 9.225514 44 H 6.026056 7.104804 9.056861 8.291865 6.097308 45 H 4.824826 5.524770 7.339115 6.661958 4.586995 46 H 5.804357 6.869487 8.445815 6.372180 4.036741 47 H 5.371368 6.958483 8.858191 7.542244 5.155837 48 H 6.700588 8.106203 9.917877 8.081842 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830493224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000025 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1683. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000019 0.000000244 -0.000000055 2 9 0.000000263 0.000000812 0.000000494 3 9 -0.000000019 0.000000741 0.000000113 4 8 -0.000000061 0.000000078 0.000000031 5 7 0.000000484 -0.000000105 0.000000426 6 7 0.000000274 -0.000000266 0.000000494 7 7 0.000000549 -0.000000213 0.000000669 8 7 -0.000000102 -0.000000030 -0.000000213 9 7 -0.000000409 -0.000001715 -0.000000854 10 6 0.000000449 -0.000000404 0.000000533 11 6 0.000000438 0.000000179 0.000000662 12 6 0.000000195 0.000000142 0.000000383 13 6 0.000000028 0.000000192 0.000000141 14 6 -0.000000041 0.000000455 0.000000025 15 6 -0.000000246 0.000000606 -0.000000244 16 6 -0.000000106 0.000000177 -0.000000060 17 6 -0.000000156 -0.000000151 -0.000000110 18 6 -0.000000139 -0.000000251 -0.000000368 19 6 -0.000000592 -0.000001293 -0.000000967 20 6 -0.000000192 -0.000000579 -0.000000412 21 6 -0.000000160 -0.000000832 -0.000000256 22 6 -0.000000159 -0.000001135 -0.000000553 23 6 -0.000000232 -0.000001208 -0.000000623 24 6 -0.000000339 -0.000000939 -0.000000458 25 6 -0.000000219 -0.000000659 -0.000000514 26 6 0.000000072 0.000000559 0.000000208 27 6 -0.000000003 0.000000545 0.000000147 28 6 0.000000092 0.000000750 0.000000179 29 6 0.000000125 0.000001010 0.000000370 30 6 0.000000196 0.000001029 0.000000477 31 6 0.000000219 0.000000763 0.000000411 32 1 0.000000469 -0.000000624 0.000000542 33 1 0.000000519 0.000000283 0.000000742 34 1 -0.000000081 -0.000000006 -0.000000198 35 1 0.000000040 0.000000588 0.000000145 36 1 -0.000000159 -0.000000232 -0.000000174 37 1 -0.000000154 -0.000000763 -0.000000294 38 1 -0.000000253 -0.000001261 -0.000000560 39 1 -0.000000438 -0.000000947 -0.000000747 40 1 -0.000000300 -0.000000455 -0.000000504 41 1 -0.000000051 0.000000345 -0.000000012 42 1 0.000000161 0.000001186 0.000000416 43 1 0.000000286 0.000001210 0.000000593 44 1 0.000000343 0.000000300 0.000000526 45 1 0.000000250 -0.000000064 0.000000282 46 1 -0.000000326 0.000000448 -0.000000357 47 1 -0.000000309 0.000000701 -0.000000311 48 1 -0.000000225 0.000000791 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001715 RMS 0.000000509 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 0.000000037 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 1.14D-11 DEPred=-6.75D-12 R=-1.69D+00 Trust test=-1.69D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.68236437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 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0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12632 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.940031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693358 2 9 0 -1.999296 10.813152 2.800566 3 9 0 2.382592 9.366899 -0.039973 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112733 11.201112 5.092204 6 7 0 2.117570 10.929029 5.949318 7 7 0 2.699243 12.613261 4.557533 8 7 0 -0.488849 7.381094 6.490153 9 7 0 3.764181 4.213627 11.972954 10 6 0 3.042223 11.800594 5.588994 11 6 0 1.476800 12.202158 4.271306 12 6 0 -0.110675 10.433591 5.114460 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352211 8.341266 4.377543 15 6 0 -1.363542 7.116947 3.455198 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979996 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114999 6.362596 10.059539 22 6 0 0.815602 5.789111 10.909365 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268898 5.361933 9.013076 25 6 0 1.328607 5.934766 8.171811 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296061 9.724343 0.662982 29 6 0 0.330571 10.509345 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996886 11.854830 6.095008 33 1 0 0.828091 12.596881 3.501692 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211720 8.974576 4.140779 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028805 6.769971 10.479510 38 1 0 0.624065 5.736985 11.975677 39 1 0 3.197535 4.971268 8.610950 40 1 0 1.519703 5.989009 7.105931 41 1 0 1.957299 8.680198 2.419937 42 1 0 0.453404 10.828070 -0.975822 43 1 0 -1.576000 11.482663 0.371976 44 1 0 -0.940585 11.085169 4.835912 45 1 0 -0.253852 10.109022 6.146633 46 1 0 -0.481169 6.499094 3.637257 47 1 0 -2.256680 6.513202 3.635053 48 1 0 -1.363560 7.424954 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439571 3.884179 5.596081 2.841714 0.000000 6 N 5.924569 5.184270 6.195328 3.083107 1.348469 7 N 7.625231 5.329503 5.637038 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144406 9.009736 10.158732 10 C 7.206046 5.845279 6.167921 4.057589 2.080651 11 C 6.591860 4.021898 5.238919 3.800804 1.344810 12 C 4.083775 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712788 3.807185 5.595714 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260118 17 C 1.713265 6.331305 9.521313 4.976123 5.916621 18 C 2.540814 6.345494 8.773193 4.072118 5.333793 19 C 8.183772 11.568653 12.244535 7.975557 9.159455 20 C 3.979954 7.629231 9.471604 4.749110 6.043879 21 C 4.695788 8.720706 10.828847 6.073245 7.042227 22 C 6.069737 9.945716 11.625146 6.959523 7.950937 23 C 6.759702 10.211078 11.205364 6.762101 7.992371 24 C 6.292600 9.302072 9.900018 5.603855 7.127829 25 C 4.977784 7.982723 8.962355 4.465685 6.104505 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814231 4.782425 3.122707 33 H 6.776765 3.415756 5.039112 4.288975 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601076 6.039943 6.840446 37 H 4.419718 8.732431 11.359629 6.576995 7.296866 38 H 6.766780 10.808892 12.674562 7.981902 8.802140 39 H 7.118227 9.741418 9.737770 5.790557 7.452444 40 H 4.921528 7.361513 7.951016 3.613975 5.602386 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115131 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649286 5.472426 2.619525 5.173623 47 H 3.462972 4.387731 6.570559 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424525 0.000000 9 N 9.170177 11.255061 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941742 0.000000 11 C 2.201628 1.321097 5.659480 11.329789 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890383 2.475974 10.045155 5.722378 15 C 5.733301 6.923209 3.169513 10.357363 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020390 8.031615 2.305366 7.756217 7.336377 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236742 10.379949 6.482613 1.162374 9.093428 20 C 5.620834 7.858188 2.461103 5.390008 6.842567 21 C 6.536864 8.789928 3.730632 4.829830 7.715286 22 C 7.260575 9.511198 4.874981 3.508203 8.330793 23 C 7.182162 9.390765 5.085883 2.591264 8.158195 24 C 6.356262 8.521667 4.248213 3.509325 7.333397 25 C 5.523098 7.716472 2.867575 4.831462 6.634407 26 C 4.024350 4.365368 4.423074 11.339434 4.652808 27 C 4.398198 4.471398 5.180075 11.507106 4.775509 28 C 5.483748 5.047999 6.529368 12.820884 5.623654 29 C 6.175339 5.506989 7.203678 13.910734 6.298129 30 C 5.915795 5.416898 6.684520 13.782180 6.205074 31 C 4.909005 4.866026 5.359354 12.562639 5.432110 32 H 2.100039 2.150098 6.347620 9.643256 1.081838 33 H 3.230380 2.148552 6.153833 12.274438 3.145358 34 H 3.243620 5.022883 1.912372 8.158651 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921500 3.349247 7.712526 8.190133 37 H 6.907972 9.116588 4.071853 5.633648 8.111570 38 H 8.093509 10.325618 5.833750 3.490122 9.132609 39 H 6.614040 8.664787 4.888197 3.492589 7.469674 40 H 5.108717 7.194884 2.520191 5.646024 6.196263 41 H 4.188013 4.537487 4.923207 10.699309 4.577866 42 H 7.123005 6.232874 8.277093 14.912508 7.123524 43 H 6.712356 6.088912 7.445594 14.694867 6.974693 44 H 3.258276 3.957386 4.081759 10.967693 4.116032 45 H 2.516940 4.185358 2.759496 9.211205 3.746530 46 H 5.632353 6.953055 2.986135 9.629652 6.658038 47 H 6.632451 7.913461 3.468437 10.538472 7.736457 48 H 6.078368 6.931864 4.176264 11.318945 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205952 4.782511 4.812234 3.912267 4.669648 18 C 6.666156 4.379557 4.264954 3.667700 4.343321 19 C 10.368312 8.960333 8.921265 8.914422 9.256569 20 C 7.381185 5.359484 5.277401 4.930074 5.474197 21 C 8.374840 6.405219 6.524110 6.142549 6.763521 22 C 9.253550 7.483991 7.589963 7.340137 7.878859 23 C 9.250484 7.671636 7.622062 7.537871 7.927690 24 C 8.360650 6.825195 6.589761 6.593711 6.867656 25 C 7.383503 5.626576 5.334341 5.232065 5.558026 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356188 4.392498 3.848307 4.420305 4.635633 31 C 3.665466 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581275 4.861182 5.902126 34 H 4.384347 2.658529 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125004 5.740464 5.871531 4.948570 5.669215 37 H 8.621398 6.561161 6.817629 6.309323 7.040837 38 H 10.093709 8.347110 8.552899 8.271613 8.857394 39 H 8.606928 7.280568 6.930179 7.069570 7.210350 40 H 6.829360 5.135990 4.615292 4.607071 4.786772 41 H 4.007823 3.822480 2.724038 3.860046 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058685 43 H 5.004202 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063052 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975421 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750406 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213551 7.959218 12.722955 9.089302 31 C 4.527306 6.851786 6.606906 11.482588 7.761154 32 H 6.761396 7.935453 7.048816 8.888710 7.142673 33 H 5.722140 7.618963 7.213459 11.283116 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673442 3.406810 39 H 6.183016 5.881498 4.632037 2.674445 3.407197 40 H 3.778865 4.033093 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661646 13.617506 9.866469 44 H 3.378941 5.135205 5.003150 9.874853 6.123351 45 H 2.552589 3.919496 3.531089 8.120792 4.475395 46 H 2.763942 4.792919 4.183511 8.565963 5.078975 47 H 2.689583 4.480670 4.392886 9.428869 5.578469 48 H 3.434301 5.703892 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400911 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031572 9.072284 9.025013 7.915826 6.705346 27 C 8.696288 9.603543 9.356627 8.133937 7.049399 28 C 10.079073 10.986594 10.715479 9.471066 8.410973 29 C 10.840791 11.847963 11.703193 10.513516 9.372098 30 C 10.323634 11.430721 11.448785 10.353763 9.123386 31 C 8.969967 10.100853 10.180206 9.137463 7.875334 32 H 7.923997 8.372070 8.095481 7.325215 6.817623 33 H 9.097311 10.060790 10.115157 9.208460 8.151337 34 H 5.105035 5.998757 5.843249 4.725092 3.531852 35 H 6.800764 8.070045 8.397788 7.540981 6.166326 36 H 2.928439 4.248957 5.272061 5.286507 4.290295 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247982 9.040589 8.662396 7.387655 6.404428 42 H 11.918168 12.914332 12.740726 11.530514 10.411033 43 H 11.054343 12.213635 12.314750 11.265664 10.002667 44 H 7.090174 8.247379 8.557009 7.778490 6.542486 45 H 5.419024 6.518358 6.813482 6.092259 4.902035 46 H 6.434160 7.420866 7.299968 6.144545 4.914869 47 H 6.773736 7.929617 8.085239 7.122457 5.811286 48 H 7.826405 8.928556 8.928056 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608485 6.429645 7.194218 7.206758 33 H 3.141581 3.656972 4.065556 4.061783 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336232 9.142095 10.511780 11.159781 10.518195 38 H 10.051651 10.628428 12.013645 12.845593 12.382250 39 H 8.137880 8.171025 9.453968 10.588979 10.571206 40 H 5.884048 6.111582 7.450793 8.461076 8.304390 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321327 3.651797 4.733613 5.439410 5.222374 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187352 3.924476 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095803 4.161392 0.000000 34 H 4.431598 5.012215 4.960216 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849494 8.739701 8.543089 5.218980 5.204583 37 H 9.141262 8.386729 9.278517 5.635021 6.814622 38 H 11.036396 9.131605 10.904504 7.023356 8.939200 39 H 9.432221 7.372405 9.479913 5.012375 8.078920 40 H 7.115625 6.447190 7.558626 2.743500 5.623988 41 H 3.368800 5.267291 4.217311 3.169807 4.519809 42 H 3.389592 7.975408 4.828790 6.929638 6.059532 43 H 2.135646 7.996791 4.100764 6.553033 4.571490 44 H 2.804011 5.153283 2.682094 3.640363 2.560000 45 H 4.103360 4.595573 3.788899 2.553412 3.023849 46 H 4.246710 7.401177 6.238232 2.643507 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063949 7.871556 5.722853 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305974 0.000000 38 H 4.708442 2.457144 0.000000 39 H 6.301103 4.958709 4.304702 0.000000 40 H 4.762733 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804686 10.087228 7.322772 5.421487 42 H 11.087156 12.242947 13.917241 11.564540 9.479885 43 H 9.721112 11.165623 13.133887 11.535407 9.225495 44 H 6.026067 7.104852 9.056901 8.291848 6.097282 45 H 4.824833 5.524820 7.339155 6.661941 4.586966 46 H 5.804353 6.869476 8.445804 6.372185 4.036752 47 H 5.371361 6.958462 8.858172 7.542252 5.155854 48 H 6.700584 8.106197 9.917871 8.081844 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057779 4.762345 4.402297 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828450753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000031 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2792 367. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000000185 0.000000030 2 9 0.000000231 0.000000820 0.000000470 3 9 -0.000000009 0.000000750 0.000000102 4 8 -0.000000005 0.000000077 -0.000000130 5 7 0.000000166 0.000000039 0.000000529 6 7 0.000000460 -0.000000425 0.000000331 7 7 0.000000515 -0.000000113 0.000000766 8 7 -0.000000159 -0.000000118 -0.000000207 9 7 -0.000000449 -0.000001655 -0.000000907 10 6 0.000000448 -0.000000364 0.000000539 11 6 0.000000553 -0.000000045 0.000000655 12 6 0.000000320 0.000000087 0.000000350 13 6 0.000000090 0.000000418 0.000000135 14 6 -0.000000051 0.000000421 -0.000000022 15 6 -0.000000238 0.000000598 -0.000000196 16 6 -0.000000016 0.000000174 -0.000000089 17 6 -0.000000073 -0.000000110 -0.000000266 18 6 -0.000000200 -0.000000290 -0.000000088 19 6 -0.000000250 -0.000001561 -0.000000650 20 6 -0.000000227 -0.000000559 -0.000000347 21 6 -0.000000219 -0.000000763 -0.000000517 22 6 -0.000000277 -0.000001050 -0.000000512 23 6 -0.000000389 -0.000001109 -0.000000610 24 6 -0.000000369 -0.000000917 -0.000000777 25 6 -0.000000326 -0.000000639 -0.000000508 26 6 0.000000109 0.000000532 0.000000230 27 6 0.000000060 0.000000516 0.000000092 28 6 -0.000000008 0.000000779 0.000000233 29 6 0.000000164 0.000001008 0.000000371 30 6 0.000000238 0.000001013 0.000000441 31 6 0.000000140 0.000000833 0.000000359 32 1 0.000000468 -0.000000617 0.000000526 33 1 0.000000493 0.000000313 0.000000746 34 1 -0.000000072 -0.000000105 -0.000000010 35 1 0.000000016 0.000000605 0.000000146 36 1 -0.000000059 -0.000000231 -0.000000219 37 1 -0.000000091 -0.000000732 -0.000000299 38 1 -0.000000208 -0.000001244 -0.000000502 39 1 -0.000000393 -0.000001004 -0.000000719 40 1 -0.000000322 -0.000000477 -0.000000503 41 1 -0.000000051 0.000000345 -0.000000005 42 1 0.000000163 0.000001180 0.000000440 43 1 0.000000278 0.000001211 0.000000605 44 1 0.000000328 0.000000285 0.000000475 45 1 0.000000213 -0.000000023 0.000000347 46 1 -0.000000316 0.000000458 -0.000000358 47 1 -0.000000331 0.000000688 -0.000000314 48 1 -0.000000221 0.000000815 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001655 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000036 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= -3.77D-11 DEPred=-9.94D-12 R= 3.80D+00 Trust test= 3.80D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.64911405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. 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 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11761 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11044 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-9.959099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975533 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366913 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117576 10.929015 5.949308 7 7 0 2.699228 12.613270 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764183 4.213640 11.972958 10 6 0 3.042221 11.800589 5.588989 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694082 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789149 10.909369 23 6 0 2.015264 5.284086 10.388635 24 6 0 2.268883 5.361904 9.013071 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292707 1.975278 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854822 6.094994 33 1 0 0.828067 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974569 4.140774 36 1 0 -2.733753 7.069968 8.956132 37 1 0 -1.028778 6.770034 10.479513 38 1 0 0.624093 5.737052 11.975685 39 1 0 3.197509 4.971213 8.610944 40 1 0 1.519675 5.988950 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253852 10.109010 6.146636 46 1 0 -0.481166 6.499089 3.637250 47 1 0 -2.256677 6.513196 3.635042 48 1 0 -1.363555 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924574 5.184267 6.195307 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144405 9.009732 10.158721 10 C 7.206050 5.845274 6.167904 4.057590 2.080651 11 C 6.591855 4.021893 5.238929 3.800816 1.344810 12 C 4.083772 3.010826 5.824291 2.419701 1.444407 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345491 8.773194 4.072117 5.333788 19 C 8.183772 11.568647 12.244535 7.975554 9.159444 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042195 22 C 6.069738 9.945701 11.625137 6.959511 7.950906 23 C 6.759702 10.211072 11.205364 6.762098 7.992361 24 C 6.292598 9.302077 9.900028 5.603863 7.127843 25 C 4.977783 7.982730 8.962367 4.465695 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991431 6.920445 6.814205 4.782423 3.122707 33 H 6.776756 3.415751 5.039140 4.288994 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732404 11.359611 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118225 9.741431 9.737790 5.790573 7.452475 40 H 4.921525 7.361530 7.951038 3.614002 5.602429 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954220 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170165 11.255056 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941734 0.000000 11 C 2.201628 1.321097 5.659482 11.329781 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295080 4.407249 2.966600 10.004531 4.286283 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031611 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379944 6.482612 1.162374 9.093422 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536834 8.789895 3.730628 4.829831 7.715255 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182153 9.390761 5.085882 2.591265 8.158190 24 C 6.356278 8.521693 4.248215 3.509325 7.333421 25 C 5.523118 7.716501 2.867578 4.831462 6.634435 26 C 4.024339 4.365369 4.423073 11.339430 4.652799 27 C 4.398181 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623639 29 C 6.175323 5.506984 7.203679 13.910731 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347623 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907924 9.116532 4.071847 5.633649 8.111519 38 H 8.093465 10.325569 5.833746 3.490123 9.132563 39 H 6.614073 8.664836 4.888201 3.492588 7.469719 40 H 5.108765 7.194942 2.520197 5.646024 6.196319 41 H 4.187995 4.537493 4.923208 10.699307 4.577854 42 H 7.122988 6.232868 8.277094 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538480 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368305 8.960321 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405189 6.524094 6.142544 6.763528 22 C 9.253519 7.483963 7.589949 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360670 6.825200 6.589767 6.593713 6.867655 25 C 7.383526 5.626586 5.334349 5.232068 5.558025 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621343 6.561116 6.817604 6.309315 7.040846 38 H 10.093661 8.347073 8.552879 8.271608 8.857403 39 H 8.606968 7.280586 6.930193 7.069575 7.210347 40 H 6.829410 5.136019 4.615314 4.607077 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942049 3.762361 2.451474 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761400 7.935458 7.048819 8.888705 7.142674 33 H 5.722140 7.618951 7.213452 11.283109 8.076520 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003139 9.874840 6.123339 45 H 2.552589 3.919489 3.531080 8.120778 4.475383 46 H 2.763942 4.792923 4.183515 8.565968 5.078979 47 H 2.689585 4.480677 4.392892 9.428876 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031558 9.072271 9.025009 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410983 29 C 10.840779 11.847952 11.703191 10.513524 9.372108 30 C 10.323620 11.430708 11.448781 10.353769 9.123395 31 C 8.969952 10.100839 10.180202 9.137469 7.875342 32 H 7.923969 8.372042 8.095478 7.325242 6.817654 33 H 9.097276 10.060758 10.115150 9.208479 8.151359 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070040 8.397786 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286501 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662395 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530522 10.411042 43 H 11.054328 12.213621 12.314746 11.265670 10.002675 44 H 7.090142 8.247350 8.556996 7.778494 6.542492 45 H 5.418990 6.518327 6.813467 6.092262 4.902043 46 H 6.434169 7.420875 7.299973 6.144544 4.914867 47 H 6.773751 7.929632 8.085246 7.122455 5.811282 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608467 6.429623 7.194197 7.206742 33 H 3.141597 3.656997 4.065581 4.061801 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518171 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171043 9.453986 10.588996 10.571221 40 H 5.884070 6.111605 7.450815 8.461097 8.304409 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222377 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739707 8.543074 5.218980 5.204583 37 H 9.141237 8.386680 9.278459 5.635002 6.814612 38 H 11.036376 9.131559 10.904456 7.023340 8.939193 39 H 9.432235 7.372454 9.479952 5.012389 8.078925 40 H 7.115644 6.447248 7.558674 2.743526 5.623995 41 H 3.368800 5.267273 4.217338 3.169807 4.519809 42 H 3.389592 7.975385 4.828808 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063951 7.871547 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322791 5.421512 42 H 11.087156 12.242925 13.917223 11.564557 9.479906 43 H 9.721110 11.165598 13.133867 11.535421 9.225513 44 H 6.026056 7.104804 9.056861 8.291863 6.097307 45 H 4.824826 5.524771 7.339115 6.661956 4.586994 46 H 5.804357 6.869487 8.445815 6.372181 4.036742 47 H 5.371368 6.958483 8.858191 7.542245 5.155838 48 H 6.700588 8.106203 9.917878 8.081843 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830663164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000031 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000014 0.000000280 -0.000000121 2 9 0.000000280 0.000000809 0.000000484 3 9 0.000000004 0.000000734 0.000000093 4 8 -0.000000100 0.000000066 0.000000098 5 7 0.000000609 -0.000000149 0.000000504 6 7 0.000000175 -0.000000196 0.000000396 7 7 0.000000650 -0.000000136 0.000000632 8 7 -0.000000275 0.000000041 -0.000000274 9 7 -0.000000487 -0.000001671 -0.000000924 10 6 0.000000430 -0.000000488 0.000000603 11 6 0.000000294 0.000000118 0.000000674 12 6 0.000000199 0.000000176 0.000000401 13 6 0.000000006 0.000000174 0.000000099 14 6 -0.000000082 0.000000460 0.000000082 15 6 -0.000000239 0.000000617 -0.000000245 16 6 0.000000075 0.000000110 0.000000017 17 6 -0.000000200 -0.000000167 -0.000000029 18 6 0.000000015 -0.000000239 -0.000000523 19 6 -0.000000313 -0.000001457 -0.000000713 20 6 -0.000000183 -0.000000598 -0.000000404 21 6 -0.000000176 -0.000000824 -0.000000261 22 6 -0.000000288 -0.000001083 -0.000000504 23 6 -0.000000326 -0.000001150 -0.000000733 24 6 -0.000000332 -0.000000918 -0.000000596 25 6 -0.000000254 -0.000000636 -0.000000538 26 6 0.000000076 0.000000567 0.000000179 27 6 -0.000000071 0.000000564 0.000000203 28 6 0.000000115 0.000000731 0.000000200 29 6 0.000000116 0.000001025 0.000000339 30 6 0.000000151 0.000001039 0.000000518 31 6 0.000000279 0.000000712 0.000000449 32 1 0.000000486 -0.000000613 0.000000540 33 1 0.000000527 0.000000297 0.000000731 34 1 -0.000000058 0.000000017 -0.000000251 35 1 0.000000056 0.000000572 0.000000142 36 1 -0.000000194 -0.000000243 -0.000000133 37 1 -0.000000153 -0.000000767 -0.000000288 38 1 -0.000000241 -0.000001272 -0.000000527 39 1 -0.000000409 -0.000000964 -0.000000738 40 1 -0.000000299 -0.000000459 -0.000000478 41 1 -0.000000050 0.000000349 -0.000000026 42 1 0.000000164 0.000001190 0.000000401 43 1 0.000000286 0.000001214 0.000000583 44 1 0.000000359 0.000000290 0.000000542 45 1 0.000000256 -0.000000052 0.000000243 46 1 -0.000000340 0.000000450 -0.000000365 47 1 -0.000000302 0.000000700 -0.000000318 48 1 -0.000000226 0.000000779 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000511 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 0.000000044 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= 4.91D-11 DEPred=-9.96D-12 R=-4.93D+00 Trust test=-4.93D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.27914142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.150665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975543 6.693357 2 9 0 -1.999297 10.813152 2.800566 3 9 0 2.382591 9.366898 -0.039973 4 8 0 1.081470 8.427452 4.474815 5 7 0 1.112734 11.201111 5.092205 6 7 0 2.117570 10.929028 5.949319 7 7 0 2.699245 12.613259 4.557534 8 7 0 -0.488849 7.381095 6.490153 9 7 0 3.764182 4.213629 11.972955 10 6 0 3.042223 11.800592 5.588996 11 6 0 1.476803 12.202156 4.271306 12 6 0 -0.110675 10.433592 5.114459 13 6 0 -0.055621 9.193682 4.182002 14 6 0 -1.352212 8.341267 4.377543 15 6 0 -1.363543 7.116948 3.455198 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183719 7.277527 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979997 4.694074 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.115000 6.362594 10.059538 22 6 0 0.815601 5.789109 10.909365 23 6 0 2.015264 5.284081 10.388634 24 6 0 2.268900 5.361937 9.013076 25 6 0 1.328609 5.934769 8.171811 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182919 9.292702 1.975275 28 6 0 1.296061 9.724343 0.662982 29 6 0 0.330571 10.509345 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438701 2.107755 32 1 0 3.996887 11.854827 6.095010 33 1 0 0.828095 12.596879 3.501692 34 1 0 0.904309 7.985735 5.327962 35 1 0 -2.211720 8.974576 4.140780 36 1 0 -2.733752 7.069974 8.956136 37 1 0 -1.028807 6.769967 10.479509 38 1 0 0.624063 5.736982 11.975676 39 1 0 3.197538 4.971274 8.610951 40 1 0 1.519705 5.989014 7.105931 41 1 0 1.957298 8.680197 2.419937 42 1 0 0.453404 10.828070 -0.975822 43 1 0 -1.576001 11.482663 0.371975 44 1 0 -0.940584 11.085171 4.835911 45 1 0 -0.253853 10.109023 6.146632 46 1 0 -0.481170 6.499094 3.637256 47 1 0 -2.256681 6.513203 3.635054 48 1 0 -1.363562 7.424955 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439572 3.884180 5.596081 2.841713 0.000000 6 N 5.924569 5.184270 6.195330 3.083107 1.348469 7 N 7.625232 5.329504 5.637039 4.488320 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158730 10 C 7.206046 5.845280 6.167923 4.057589 2.080651 11 C 6.591861 4.021899 5.238919 3.800802 1.344810 12 C 4.083776 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712788 3.807184 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331305 9.521313 4.976123 5.916621 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159453 20 C 3.979954 7.629232 9.471603 4.749110 6.043878 21 C 4.695787 8.720707 10.828847 6.073246 7.042228 22 C 6.069737 9.945716 11.625147 6.959524 7.950937 23 C 6.759703 10.211078 11.205364 6.762101 7.992370 24 C 6.292600 9.302071 9.900017 5.603855 7.127826 25 C 4.977785 7.982723 8.962354 4.465684 6.104502 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672523 29 C 7.833790 3.615124 2.350454 4.944658 5.146148 30 C 6.920198 2.342378 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679089 32 H 7.991424 6.920452 6.814233 4.782425 3.122707 33 H 6.776767 3.415757 5.039110 4.288973 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601076 6.039943 6.840447 37 H 4.419717 8.732432 11.359630 6.576996 7.296868 38 H 6.766780 10.808893 12.674563 7.981903 8.802141 39 H 7.118228 9.741417 9.737769 5.790556 7.452440 40 H 4.921529 7.361511 7.951014 3.613973 5.602381 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115131 43 H 7.361163 2.554501 4.507395 5.764526 5.439589 44 H 4.149060 2.310302 6.145747 3.358953 2.072497 45 H 3.492326 3.839080 6.765772 2.721349 2.042556 46 H 4.205333 4.649286 5.472426 2.619525 5.173622 47 H 3.462971 4.387731 6.570559 3.938630 5.954220 48 H 4.608685 3.469744 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424523 0.000000 9 N 9.170175 11.255058 7.627728 0.000000 10 C 1.320773 1.357193 5.728221 9.941738 0.000000 11 C 2.201628 1.321097 5.659479 11.329787 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733301 6.923209 3.169513 10.357365 6.774983 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020389 8.031615 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538021 19 C 8.236740 10.379945 6.482614 1.162374 9.093425 20 C 5.620832 7.858186 2.461103 5.390009 6.842564 21 C 6.536864 8.789928 3.730632 4.829831 7.715285 22 C 7.260575 9.511198 4.874981 3.508204 8.330792 23 C 7.182160 9.390762 5.085883 2.591265 8.158192 24 C 6.356258 8.521662 4.248213 3.509325 7.333392 25 C 5.523093 7.716468 2.867575 4.831462 6.634402 26 C 4.024351 4.365369 4.423074 11.339434 4.652809 27 C 4.398199 4.471398 5.180075 11.507107 4.775510 28 C 5.483749 5.048000 6.529367 12.820884 5.623656 29 C 6.175341 5.506991 7.203678 13.910734 6.298131 30 C 5.915797 5.416900 6.684520 13.782180 6.205075 31 C 4.909006 4.866028 5.359354 12.562639 5.432111 32 H 2.100039 2.150098 6.347617 9.643251 1.081838 33 H 3.230380 2.148552 6.153832 12.274437 3.145358 34 H 3.243619 5.022881 1.912372 8.158651 4.380862 35 H 5.082662 6.126278 3.320697 10.941709 6.139024 36 H 6.889744 8.921500 3.349247 7.712526 8.190133 37 H 6.907974 9.116590 4.071854 5.633648 8.111572 38 H 8.093509 10.325618 5.833751 3.490123 9.132609 39 H 6.614035 8.664780 4.888197 3.492589 7.469667 40 H 5.108711 7.194877 2.520191 5.646024 6.196256 41 H 4.188015 4.537486 4.923207 10.699309 4.577866 42 H 7.123007 6.232876 8.277093 14.912509 7.123526 43 H 6.712357 6.088914 7.445594 14.694868 6.974695 44 H 3.258276 3.957386 4.081759 10.967693 4.116032 45 H 2.516940 4.185358 2.759496 9.211205 3.746530 46 H 5.632353 6.953054 2.986135 9.629654 6.658038 47 H 6.632451 7.913461 3.468438 10.538474 7.736457 48 H 6.078368 6.931864 4.176265 11.318947 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205953 4.782512 4.812234 3.912267 4.669648 18 C 6.666156 4.379557 4.264954 3.667700 4.343321 19 C 10.368310 8.960333 8.921265 8.914422 9.256570 20 C 7.381183 5.359485 5.277401 4.930074 5.474197 21 C 8.374841 6.405220 6.524110 6.142549 6.763521 22 C 9.253550 7.483992 7.589964 7.340137 7.878859 23 C 9.250482 7.671636 7.622062 7.537871 7.927691 24 C 8.360646 6.825194 6.589760 6.593711 6.867657 25 C 7.383499 5.626575 5.334340 5.232065 5.558028 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626285 7.625636 33 H 1.081173 2.856943 3.581274 4.861182 5.902126 34 H 4.384345 2.658529 1.921932 2.474183 3.066788 35 H 4.903011 2.737000 2.167596 1.093569 2.154114 36 H 8.125005 5.740465 5.871531 4.948570 5.669214 37 H 8.621401 6.561164 6.817630 6.309323 7.040837 38 H 10.093710 8.347112 8.552900 8.271614 8.857394 39 H 8.606923 7.280566 6.930178 7.069570 7.210352 40 H 6.829354 5.135987 4.615291 4.607071 4.786774 41 H 4.007822 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172759 6.058685 43 H 5.004204 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731488 4.174655 46 H 6.063052 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403456 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798746 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213552 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606906 11.482589 7.761154 32 H 6.761395 7.935452 7.048814 8.888705 7.142670 33 H 5.722141 7.618965 7.213459 11.283115 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737998 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673443 3.406810 39 H 6.183016 5.881498 4.632037 2.674446 3.407197 40 H 3.778865 4.033093 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774742 8.661646 13.617506 9.866469 44 H 3.378942 5.135207 5.003151 9.874854 6.123352 45 H 2.552589 3.919497 3.531089 8.120793 4.475396 46 H 2.763942 4.792919 4.183511 8.565964 5.078976 47 H 2.689583 4.480669 4.392886 9.428870 5.578469 48 H 3.434301 5.703892 5.399615 10.234307 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031572 9.072285 9.025013 7.915825 6.705345 27 C 8.696289 9.603543 9.356626 8.133936 7.049398 28 C 10.079073 10.986595 10.715479 9.471065 8.410972 29 C 10.840792 11.847964 11.703193 10.513515 9.372098 30 C 10.323634 11.430721 11.448785 10.353762 9.123386 31 C 8.969967 10.100853 10.180206 9.137463 7.875333 32 H 7.923996 8.372068 8.095477 7.325208 6.817617 33 H 9.097312 10.060791 10.115156 9.208457 8.151334 34 H 5.105036 5.998758 5.843249 4.725092 3.531851 35 H 6.800764 8.070045 8.397788 7.540981 6.166326 36 H 2.928438 4.248956 5.272061 5.286508 4.290296 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247982 9.040589 8.662396 7.387654 6.404427 42 H 11.918169 12.914333 12.740726 11.530513 10.411032 43 H 11.054343 12.213636 12.314750 11.265664 10.002666 44 H 7.090176 8.247381 8.557010 7.778489 6.542485 45 H 5.419026 6.518359 6.813482 6.092258 4.902033 46 H 6.434161 7.420866 7.299969 6.144546 4.914871 47 H 6.773735 7.929617 8.085240 7.122459 5.811288 48 H 7.826405 8.928556 8.928057 7.816284 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608486 6.429647 7.194221 7.206761 33 H 3.141580 3.656970 4.065554 4.061782 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294930 8.307421 9.594867 10.024136 9.209195 37 H 8.336234 9.142096 10.511781 11.159783 10.518196 38 H 10.051652 10.628429 12.013646 12.845594 12.382251 39 H 8.137879 8.171024 9.453967 10.588978 10.571205 40 H 5.884047 6.111580 7.450791 8.461074 8.304389 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321327 3.651797 4.733612 5.439409 5.222374 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187353 3.924477 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471037 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012213 4.960214 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849495 8.739700 8.543091 5.218980 5.204583 37 H 9.141263 8.386730 9.278520 5.635022 6.814622 38 H 11.036397 9.131605 10.904506 7.023357 8.939200 39 H 9.432220 7.372396 9.479908 5.012374 8.078920 40 H 7.115624 6.447182 7.558621 2.743498 5.623988 41 H 3.368800 5.267292 4.217308 3.169806 4.519809 42 H 3.389592 7.975411 4.828790 6.929638 6.059533 43 H 2.135646 7.996794 4.100765 6.553033 4.571491 44 H 2.804011 5.153283 2.682095 3.640364 2.560001 45 H 4.103360 4.595572 3.788899 2.553412 3.023848 46 H 4.246709 7.401177 6.238232 2.643508 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063949 7.871556 5.722852 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305973 0.000000 38 H 4.708442 2.457144 0.000000 39 H 6.301103 4.958710 4.304702 0.000000 40 H 4.762734 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804687 10.087229 7.322771 5.421485 42 H 11.087157 12.242948 13.917242 11.564539 9.479884 43 H 9.721112 11.165624 13.133888 11.535406 9.225494 44 H 6.026069 7.104855 9.056903 8.291847 6.097280 45 H 4.824834 5.524823 7.339158 6.661939 4.586963 46 H 5.804353 6.869476 8.445804 6.372187 4.036755 47 H 5.371360 6.958461 8.858171 7.542255 5.155857 48 H 6.700584 8.106197 9.917871 8.081846 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057778 4.762345 4.402298 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828455697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000032 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1361 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2602 479. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000123 0.000000175 0.000000049 2 9 0.000000222 0.000000821 0.000000476 3 9 -0.000000025 0.000000753 0.000000115 4 8 0.000000007 0.000000077 -0.000000152 5 7 0.000000157 0.000000078 0.000000502 6 7 0.000000466 -0.000000458 0.000000349 7 7 0.000000455 -0.000000119 0.000000746 8 7 -0.000000084 -0.000000178 -0.000000108 9 7 -0.000000401 -0.000001683 -0.000000865 10 6 0.000000468 -0.000000354 0.000000543 11 6 0.000000579 -0.000000048 0.000000653 12 6 0.000000335 0.000000088 0.000000338 13 6 0.000000115 0.000000421 0.000000159 14 6 -0.000000039 0.000000406 -0.000000045 15 6 -0.000000242 0.000000604 -0.000000196 16 6 -0.000000118 0.000000229 -0.000000154 17 6 -0.000000007 -0.000000113 -0.000000293 18 6 -0.000000243 -0.000000308 0.000000001 19 6 -0.000000367 -0.000001492 -0.000000758 20 6 -0.000000244 -0.000000546 -0.000000361 21 6 -0.000000195 -0.000000764 -0.000000563 22 6 -0.000000236 -0.000001068 -0.000000524 23 6 -0.000000379 -0.000001114 -0.000000601 24 6 -0.000000367 -0.000000926 -0.000000730 25 6 -0.000000356 -0.000000635 -0.000000461 26 6 0.000000114 0.000000524 0.000000243 27 6 0.000000097 0.000000507 0.000000056 28 6 -0.000000022 0.000000792 0.000000218 29 6 0.000000173 0.000000998 0.000000387 30 6 0.000000253 0.000001010 0.000000426 31 6 0.000000097 0.000000866 0.000000333 32 1 0.000000467 -0.000000617 0.000000526 33 1 0.000000507 0.000000306 0.000000765 34 1 -0.000000087 -0.000000111 0.000000006 35 1 0.000000011 0.000000618 0.000000144 36 1 -0.000000041 -0.000000226 -0.000000255 37 1 -0.000000084 -0.000000733 -0.000000297 38 1 -0.000000203 -0.000001243 -0.000000515 39 1 -0.000000401 -0.000001002 -0.000000712 40 1 -0.000000314 -0.000000480 -0.000000517 41 1 -0.000000051 0.000000343 -0.000000000 42 1 0.000000161 0.000001177 0.000000451 43 1 0.000000281 0.000001208 0.000000609 44 1 0.000000320 0.000000285 0.000000470 45 1 0.000000199 -0.000000032 0.000000372 46 1 -0.000000302 0.000000454 -0.000000353 47 1 -0.000000336 0.000000687 -0.000000311 48 1 -0.000000220 0.000000821 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001683 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000042 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.14D-11 DEPred=-1.15D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.19969541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.187619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975532 6.693351 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112730 11.201106 5.092209 6 7 0 2.117577 10.929014 5.949308 7 7 0 2.699228 12.613270 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764183 4.213641 11.972958 10 6 0 3.042222 11.800588 5.588989 11 6 0 1.476785 12.202166 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455190 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183721 7.277521 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694083 11.262085 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268883 5.361904 9.013072 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724354 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996890 11.854821 6.094993 33 1 0 0.828066 12.596899 3.501722 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974569 4.140774 36 1 0 -2.733753 7.069966 8.956131 37 1 0 -1.028778 6.770035 10.479513 38 1 0 0.624093 5.737054 11.975685 39 1 0 3.197509 4.971213 8.610945 40 1 0 1.519675 5.988950 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371982 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635042 48 1 0 -1.363555 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924575 5.184267 6.195306 3.083100 1.348469 7 N 7.625230 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260561 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144406 9.009733 10.158720 10 C 7.206050 5.845273 6.167903 4.057590 2.080651 11 C 6.591855 4.021893 5.238929 3.800817 1.344810 12 C 4.083773 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333788 19 C 8.183772 11.568647 12.244535 7.975554 9.159444 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042194 22 C 6.069737 9.945700 11.625138 6.959511 7.950905 23 C 6.759702 10.211072 11.205365 6.762098 7.992361 24 C 6.292598 9.302077 9.900029 5.603863 7.127843 25 C 4.977783 7.982730 8.962367 4.465696 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991432 6.920445 6.814204 4.782423 3.122707 33 H 6.776756 3.415751 5.039141 4.288994 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732403 11.359611 6.576974 7.296814 38 H 6.766781 10.808870 12.674547 7.981885 8.802095 39 H 7.118226 9.741431 9.737790 5.790574 7.452474 40 H 4.921525 7.361530 7.951039 3.614002 5.602430 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149052 2.310303 6.145747 3.358953 2.072496 45 H 3.492325 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649287 5.472430 2.619522 5.173623 47 H 3.462975 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469746 4.877633 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170165 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941734 0.000000 11 C 2.201628 1.321097 5.659481 11.329781 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357368 6.774980 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020393 8.031611 2.305366 7.756216 7.336379 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236731 10.379944 6.482613 1.162374 9.093421 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789894 3.730628 4.829831 7.715255 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182152 9.390760 5.085882 2.591265 8.158189 24 C 6.356277 8.521692 4.248215 3.509325 7.333421 25 C 5.523118 7.716501 2.867578 4.831462 6.634435 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398180 4.471400 5.180076 11.507104 4.775496 28 C 5.483728 5.047998 6.529368 12.820882 5.623638 29 C 6.175323 5.506984 7.203679 13.910732 6.298113 30 C 5.915783 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347623 9.643249 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243614 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921495 3.349247 7.712523 8.190135 37 H 6.907924 9.116531 4.071846 5.633649 8.111518 38 H 8.093465 10.325568 5.833746 3.490123 9.132562 39 H 6.614073 8.664836 4.888201 3.492588 7.469719 40 H 5.108764 7.194942 2.520197 5.646024 6.196320 41 H 4.187994 4.537493 4.923208 10.699308 4.577854 42 H 7.122988 6.232868 8.277094 14.912506 7.123507 43 H 6.712345 6.088903 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746534 46 H 5.632345 6.953061 2.986137 9.629658 6.658036 47 H 6.632448 7.913464 3.468440 10.538480 7.736456 48 H 6.078359 6.931866 4.176265 11.318949 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205945 4.782504 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368304 8.960321 8.921260 8.914421 9.256574 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374805 6.405188 6.524094 6.142544 6.763528 22 C 9.253518 7.483962 7.589949 7.340133 7.878866 23 C 9.250477 7.671623 7.622057 7.537870 7.927694 24 C 8.360670 6.825200 6.589767 6.593713 6.867656 25 C 7.383526 5.626586 5.334349 5.232068 5.558025 26 C 3.298780 2.514297 1.523581 2.534667 2.995184 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356188 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384356 2.658528 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124995 5.740457 5.871529 4.948571 5.669219 37 H 8.621342 6.561116 6.817604 6.309314 7.040846 38 H 10.093660 8.347072 8.552879 8.271608 8.857404 39 H 8.606968 7.280586 6.930193 7.069575 7.210348 40 H 6.829411 5.136020 4.615314 4.607078 4.786766 41 H 4.007837 3.822479 2.724037 3.860047 3.813596 42 H 5.519768 6.129056 5.434472 6.172761 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722952 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761401 7.935458 7.048820 8.888705 7.142674 33 H 5.722140 7.618951 7.213452 11.283109 8.076520 34 H 2.428648 4.176598 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623496 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003139 9.874839 6.123339 45 H 2.552589 3.919489 3.531080 8.120777 4.475383 46 H 2.763942 4.792923 4.183515 8.565968 5.078980 47 H 2.689585 4.480676 4.392892 9.428877 5.578476 48 H 3.434301 5.703895 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025009 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410984 29 C 10.840779 11.847952 11.703191 10.513525 9.372108 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180201 9.137469 7.875342 32 H 7.923969 8.372041 8.095478 7.325241 6.817654 33 H 9.097275 10.060758 10.115150 9.208479 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247972 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265670 10.002675 44 H 7.090142 8.247349 8.556995 7.778493 6.542492 45 H 5.418990 6.518326 6.813467 6.092262 4.902043 46 H 6.434170 7.420875 7.299973 6.144545 4.914868 47 H 6.773751 7.929633 8.085247 7.122456 5.811282 48 H 7.826410 8.928561 8.928060 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429622 7.194197 7.206742 33 H 3.141598 3.656998 4.065582 4.061802 3.593027 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171044 9.453987 10.588997 10.571222 40 H 5.884070 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439414 5.222377 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739708 8.543074 5.218980 5.204583 37 H 9.141237 8.386680 9.278458 5.635001 6.814611 38 H 11.036376 9.131559 10.904455 7.023340 8.939192 39 H 9.432236 7.372454 9.479953 5.012389 8.078925 40 H 7.115645 6.447248 7.558675 2.743527 5.623995 41 H 3.368800 5.267272 4.217339 3.169807 4.519809 42 H 3.389592 7.975385 4.828809 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401172 6.238248 2.643508 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722866 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322792 5.421512 42 H 11.087156 12.242925 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133866 11.535422 9.225513 44 H 6.026057 7.104803 9.056860 8.291863 6.097307 45 H 4.824826 5.524770 7.339114 6.661956 4.586994 46 H 5.804357 6.869488 8.445816 6.372182 4.036743 47 H 5.371367 6.958483 8.858192 7.542246 5.155839 48 H 6.700588 8.106203 9.917878 8.081844 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830627749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000033 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3464 3389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000040 0.000000236 -0.000000020 2 9 0.000000247 0.000000818 0.000000506 3 9 -0.000000026 0.000000743 0.000000120 4 8 -0.000000060 0.000000073 0.000000053 5 7 0.000000483 -0.000000184 0.000000442 6 7 0.000000271 -0.000000249 0.000000516 7 7 0.000000596 -0.000000265 0.000000736 8 7 -0.000000038 -0.000000042 -0.000000218 9 7 -0.000000456 -0.000001692 -0.000000895 10 6 0.000000452 -0.000000350 0.000000461 11 6 0.000000454 0.000000254 0.000000653 12 6 0.000000165 0.000000156 0.000000378 13 6 0.000000033 0.000000142 0.000000144 14 6 -0.000000027 0.000000457 -0.000000002 15 6 -0.000000246 0.000000606 -0.000000246 16 6 -0.000000134 0.000000183 -0.000000051 17 6 -0.000000191 -0.000000156 -0.000000087 18 6 -0.000000188 -0.000000220 -0.000000411 19 6 -0.000000405 -0.000001399 -0.000000800 20 6 -0.000000174 -0.000000595 -0.000000388 21 6 -0.000000183 -0.000000816 -0.000000263 22 6 -0.000000292 -0.000001075 -0.000000512 23 6 -0.000000265 -0.000001189 -0.000000667 24 6 -0.000000307 -0.000000938 -0.000000572 25 6 -0.000000258 -0.000000635 -0.000000551 26 6 0.000000058 0.000000565 0.000000212 27 6 -0.000000003 0.000000547 0.000000145 28 6 0.000000097 0.000000758 0.000000157 29 6 0.000000121 0.000001005 0.000000385 30 6 0.000000204 0.000001027 0.000000471 31 6 0.000000240 0.000000755 0.000000397 32 1 0.000000449 -0.000000636 0.000000533 33 1 0.000000497 0.000000290 0.000000729 34 1 -0.000000086 0.000000011 -0.000000227 35 1 0.000000031 0.000000593 0.000000146 36 1 -0.000000155 -0.000000224 -0.000000199 37 1 -0.000000130 -0.000000764 -0.000000293 38 1 -0.000000236 -0.000001258 -0.000000532 39 1 -0.000000417 -0.000000973 -0.000000749 40 1 -0.000000299 -0.000000471 -0.000000495 41 1 -0.000000048 0.000000341 -0.000000008 42 1 0.000000160 0.000001188 0.000000419 43 1 0.000000287 0.000001211 0.000000593 44 1 0.000000341 0.000000305 0.000000533 45 1 0.000000255 -0.000000077 0.000000284 46 1 -0.000000325 0.000000447 -0.000000355 47 1 -0.000000307 0.000000705 -0.000000309 48 1 -0.000000226 0.000000792 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001692 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 4.18D-11 DEPred=-1.19D-11 R=-3.52D+00 Trust test=-3.52D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.26111172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 -0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 -0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 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0.00000 0.00099 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.860953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975539 6.693355 2 9 0 -1.999296 10.813151 2.800567 3 9 0 2.382595 9.366905 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112732 11.201110 5.092206 6 7 0 2.117572 10.929023 5.949314 7 7 0 2.699237 12.613265 4.557538 8 7 0 -0.488849 7.381091 6.490151 9 7 0 3.764182 4.213632 11.972956 10 6 0 3.042222 11.800592 5.588992 11 6 0 1.476794 12.202162 4.271312 12 6 0 -0.110675 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341263 4.377541 15 6 0 -1.363541 7.116945 3.455195 16 6 0 -1.474793 7.893217 5.807161 17 6 0 -2.183719 7.277525 8.049447 18 6 0 -0.864189 7.032602 7.768893 19 6 0 2.979996 4.694076 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114992 6.362611 10.059540 22 6 0 0.815608 5.789127 10.909367 23 6 0 2.015264 5.284082 10.388635 24 6 0 2.268892 5.361920 9.013074 25 6 0 1.328601 5.934752 8.171809 26 6 0 0.066463 9.647614 2.732748 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296064 9.724347 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996887 11.854827 6.095003 33 1 0 0.828081 12.596888 3.501704 34 1 0 0.904310 7.985731 5.327961 35 1 0 -2.211720 8.974573 4.140777 36 1 0 -2.733752 7.069972 8.956134 37 1 0 -1.028793 6.769998 10.479511 38 1 0 0.624077 5.737014 11.975680 39 1 0 3.197524 4.971244 8.610948 40 1 0 1.519691 5.988984 7.105927 41 1 0 1.957300 8.680200 2.419938 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940586 11.085165 4.835914 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513199 3.635049 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884178 5.596079 2.841715 0.000000 6 N 5.924571 5.184269 6.195320 3.083104 1.348469 7 N 7.625230 5.329500 5.637039 4.488326 2.190217 8 N 2.553774 5.260563 7.404806 2.760861 4.371711 9 N 9.343262 12.684796 13.144407 9.009735 10.158728 10 C 7.206047 5.845277 6.167914 4.057589 2.080651 11 C 6.591858 4.021896 5.238923 3.800809 1.344810 12 C 4.083774 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712789 3.807185 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260118 17 C 1.713265 6.331303 9.521314 4.976122 5.916619 18 C 2.540814 6.345493 8.773194 4.072118 5.333791 19 C 8.183772 11.568651 12.244535 7.975556 9.159451 20 C 3.979954 7.629230 9.471604 4.749109 6.043876 21 C 4.695788 8.720699 10.828843 6.073240 7.042214 22 C 6.069737 9.945710 11.625143 6.959519 7.950924 23 C 6.759702 10.211076 11.205365 6.762101 7.992368 24 C 6.292599 9.302074 9.900023 5.603859 7.127836 25 C 4.977784 7.982726 8.962360 4.465690 6.104513 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833790 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991427 6.920449 6.814220 4.782424 3.122707 33 H 6.776762 3.415754 5.039123 4.288983 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840444 37 H 4.419718 8.732420 11.359621 6.576986 7.296844 38 H 6.766780 10.808884 12.674556 7.981895 8.802122 39 H 7.118227 9.741424 9.737779 5.790565 7.452458 40 H 4.921527 7.361520 7.951025 3.613987 5.602405 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839081 6.765771 2.721349 2.042556 46 H 4.205335 4.649287 5.472428 2.619524 5.173623 47 H 3.462973 4.387732 6.570560 3.938629 5.954220 48 H 4.608687 3.469746 4.877632 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424526 0.000000 9 N 9.170173 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941740 0.000000 11 C 2.201628 1.321097 5.659481 11.329787 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407247 2.966600 10.004535 4.286285 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733299 6.923211 3.169514 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976504 17 C 6.020391 8.031613 2.305366 7.756217 7.336377 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236739 10.379947 6.482613 1.162374 9.093426 20 C 5.620832 7.858187 2.461103 5.390009 6.842566 21 C 6.536851 8.789914 3.730631 4.829831 7.715273 22 C 7.260563 9.511186 4.874980 3.508204 8.330781 23 C 7.182159 9.390763 5.085883 2.591265 8.158193 24 C 6.356269 8.521678 4.248214 3.509325 7.333408 25 C 5.523107 7.716485 2.867576 4.831462 6.634419 26 C 4.024346 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471399 5.180075 11.507106 4.775504 28 C 5.483740 5.047999 6.529368 12.820884 5.623648 29 C 6.175333 5.506988 7.203679 13.910734 6.298123 30 C 5.915791 5.416895 6.684520 13.782179 6.205069 31 C 4.909002 4.866025 5.359353 12.562637 5.432106 32 H 2.100039 2.150098 6.347620 9.643254 1.081838 33 H 3.230380 2.148553 6.153833 12.274437 3.145358 34 H 3.243617 5.022886 1.912373 8.158650 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889746 8.921498 3.349247 7.712525 8.190134 37 H 6.907952 9.116565 4.071851 5.633648 8.111548 38 H 8.093490 10.325597 5.833749 3.490123 9.132590 39 H 6.614055 8.664808 4.888199 3.492589 7.469694 40 H 5.108738 7.194909 2.520194 5.646024 6.196287 41 H 4.188006 4.537489 4.923207 10.699309 4.577861 42 H 7.122998 6.232872 8.277093 14.912508 7.123517 43 H 6.712352 6.088909 7.445593 14.694866 6.974688 44 H 3.258277 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953058 2.986136 9.629655 6.658037 47 H 6.632450 7.913462 3.468439 10.538476 7.736457 48 H 6.078365 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669649 18 C 6.666155 4.379554 4.264953 3.667700 4.343322 19 C 10.368310 8.960329 8.921264 8.914422 9.256571 20 C 7.381182 5.359481 5.277399 4.930074 5.474198 21 C 8.374826 6.405206 6.524103 6.142547 6.763524 22 C 9.253537 7.483980 7.589958 7.340136 7.878862 23 C 9.250482 7.671632 7.622060 7.537871 7.927691 24 C 8.360659 6.825198 6.589764 6.593712 6.867656 25 C 7.383513 5.626581 5.334345 5.232067 5.558026 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861184 5.902131 34 H 4.384350 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125000 5.740461 5.871530 4.948571 5.669216 37 H 8.621375 6.561143 6.817619 6.309320 7.040841 38 H 10.093689 8.347095 8.552891 8.271611 8.857398 39 H 8.606946 7.280577 6.930185 7.069572 7.210349 40 H 6.829382 5.136003 4.615302 4.607074 4.786770 41 H 4.007829 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707806 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902634 9.541018 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606905 11.482587 7.761153 32 H 6.761397 7.935455 7.048817 8.888708 7.142673 33 H 5.722140 7.618959 7.213457 11.283114 8.076525 34 H 2.428646 4.176597 3.161359 7.096286 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774740 8.661645 13.617505 9.866468 44 H 3.378939 5.135202 5.003146 9.874849 6.123347 45 H 2.552589 3.919493 3.531085 8.120787 4.475391 46 H 2.763942 4.792921 4.183513 8.565965 5.078977 47 H 2.689584 4.480672 4.392888 9.428872 5.578471 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072279 9.025012 7.915830 6.705350 27 C 8.696283 9.603539 9.356626 8.133941 7.049403 28 C 10.079068 10.986590 10.715479 9.471070 8.410978 29 C 10.840786 11.847959 11.703193 10.513520 9.372103 30 C 10.323628 11.430716 11.448784 10.353766 9.123390 31 C 8.969960 10.100847 10.180205 9.137466 7.875338 32 H 7.923985 8.372058 8.095480 7.325226 6.817636 33 H 9.097297 10.060777 10.115155 9.208469 8.151347 34 H 5.105031 5.998753 5.843249 4.725096 3.531857 35 H 6.800762 8.070043 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247978 9.040585 8.662396 7.387660 6.404434 42 H 11.918163 12.914328 12.740726 11.530518 10.411037 43 H 11.054337 12.213630 12.314749 11.265667 10.002671 44 H 7.090161 8.247368 8.557005 7.778493 6.542489 45 H 5.419010 6.518345 6.813477 6.092261 4.902039 46 H 6.434164 7.420870 7.299970 6.144545 4.914868 47 H 6.773742 7.929623 8.085242 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608477 6.429636 7.194210 7.206752 33 H 3.141588 3.656982 4.065566 4.061791 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594867 10.024135 9.209194 37 H 8.336223 9.142086 10.511772 11.159772 10.518185 38 H 10.051643 10.628421 12.013638 12.845586 12.382242 39 H 8.137888 8.171033 9.453977 10.588987 10.571213 40 H 5.884058 6.111592 7.450803 8.461085 8.304399 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651799 4.733614 5.439411 5.222376 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187354 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012214 4.960221 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849494 8.739704 8.543083 5.218980 5.204583 37 H 9.141252 8.386708 9.278493 5.635013 6.814618 38 H 11.036388 9.131586 10.904484 7.023350 8.939197 39 H 9.432228 7.372426 9.479930 5.012382 8.078922 40 H 7.115634 6.447215 7.558647 2.743512 5.623991 41 H 3.368800 5.267283 4.217322 3.169807 4.519809 42 H 3.389592 7.975399 4.828798 6.929638 6.059533 43 H 2.135646 7.996785 4.100765 6.553034 4.571490 44 H 2.804011 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023850 46 H 4.246711 7.401175 6.238239 2.643508 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063950 7.871553 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804678 10.087222 7.322781 5.421498 42 H 11.087156 12.242938 13.917234 11.564548 9.479894 43 H 9.721111 11.165613 13.133879 11.535414 9.225503 44 H 6.026063 7.104832 9.056885 8.291856 6.097293 45 H 4.824831 5.524800 7.339139 6.661948 4.586979 46 H 5.804354 6.869481 8.445809 6.372184 4.036748 47 H 5.371363 6.958470 8.858180 7.542249 5.155847 48 H 6.700586 8.106200 9.917874 8.081844 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394840 6.057780 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550200 5.130731 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828908772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000019 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2942 913. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000063 0.000000205 -0.000000010 2 9 0.000000248 0.000000815 0.000000477 3 9 -0.000000015 0.000000748 0.000000107 4 8 -0.000000016 0.000000089 -0.000000088 5 7 0.000000268 0.000000044 0.000000491 6 7 0.000000388 -0.000000412 0.000000357 7 7 0.000000495 -0.000000126 0.000000733 8 7 -0.000000117 -0.000000140 -0.000000178 9 7 -0.000000387 -0.000001703 -0.000000847 10 6 0.000000472 -0.000000369 0.000000546 11 6 0.000000509 -0.000000012 0.000000654 12 6 0.000000287 0.000000120 0.000000352 13 6 0.000000076 0.000000362 0.000000128 14 6 -0.000000045 0.000000420 -0.000000010 15 6 -0.000000240 0.000000605 -0.000000199 16 6 -0.000000140 0.000000208 -0.000000106 17 6 -0.000000065 -0.000000129 -0.000000248 18 6 -0.000000173 -0.000000273 -0.000000114 19 6 -0.000000540 -0.000001366 -0.000000912 20 6 -0.000000213 -0.000000558 -0.000000382 21 6 -0.000000183 -0.000000785 -0.000000436 22 6 -0.000000133 -0.000001115 -0.000000555 23 6 -0.000000294 -0.000001166 -0.000000579 24 6 -0.000000379 -0.000000943 -0.000000566 25 6 -0.000000293 -0.000000659 -0.000000484 26 6 0.000000096 0.000000536 0.000000226 27 6 0.000000051 0.000000522 0.000000099 28 6 0.000000019 0.000000773 0.000000214 29 6 0.000000160 0.000001006 0.000000374 30 6 0.000000224 0.000001019 0.000000452 31 6 0.000000141 0.000000820 0.000000368 32 1 0.000000482 -0.000000621 0.000000535 33 1 0.000000513 0.000000300 0.000000769 34 1 -0.000000069 -0.000000098 -0.000000043 35 1 0.000000025 0.000000600 0.000000145 36 1 -0.000000089 -0.000000232 -0.000000207 37 1 -0.000000113 -0.000000728 -0.000000296 38 1 -0.000000222 -0.000001232 -0.000000539 39 1 -0.000000432 -0.000000985 -0.000000732 40 1 -0.000000319 -0.000000478 -0.000000516 41 1 -0.000000054 0.000000344 -0.000000007 42 1 0.000000162 0.000001183 0.000000435 43 1 0.000000282 0.000001210 0.000000602 44 1 0.000000331 0.000000283 0.000000497 45 1 0.000000227 -0.000000039 0.000000329 46 1 -0.000000316 0.000000454 -0.000000358 47 1 -0.000000325 0.000000692 -0.000000314 48 1 -0.000000222 0.000000813 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001703 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000031 Search for a local minimum. Step number 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= -2.18D-11 DEPred=-3.86D-12 R= 5.65D+00 Trust test= 5.65D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.05974296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.090070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975531 6.693349 2 9 0 -1.999296 10.813149 2.800569 3 9 0 2.382601 9.366918 -0.039967 4 8 0 1.081471 8.427443 4.474811 5 7 0 1.112728 11.201106 5.092210 6 7 0 2.117577 10.929012 5.949305 7 7 0 2.699223 12.613275 4.557547 8 7 0 -0.488851 7.381083 6.490147 9 7 0 3.764183 4.213642 11.972959 10 6 0 3.042220 11.800589 5.588988 11 6 0 1.476780 12.202170 4.271326 12 6 0 -0.110676 10.433579 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352211 8.341257 4.377537 15 6 0 -1.363538 7.116941 3.455189 16 6 0 -1.474795 7.893208 5.807156 17 6 0 -2.183721 7.277520 8.049443 18 6 0 -0.864190 7.032598 7.768889 19 6 0 2.979997 4.694084 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114979 6.362643 10.059542 22 6 0 0.815622 5.789162 10.909371 23 6 0 2.015263 5.284087 10.388635 24 6 0 2.268878 5.361892 9.013070 25 6 0 1.328587 5.934722 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296069 9.724357 0.662987 29 6 0 0.330579 10.509360 0.053113 30 6 0 -0.787957 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996890 11.854821 6.094990 33 1 0 0.828058 12.596904 3.501729 34 1 0 0.904311 7.985724 5.327958 35 1 0 -2.211719 8.974566 4.140773 36 1 0 -2.733753 7.069966 8.956130 37 1 0 -1.028768 6.770055 10.479514 38 1 0 0.624102 5.737075 11.975687 39 1 0 3.197500 4.971193 8.610942 40 1 0 1.519666 5.988930 7.105918 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453414 10.828091 -0.975813 43 1 0 -1.575995 11.482673 0.371983 44 1 0 -0.940589 11.085156 4.835920 45 1 0 -0.253852 10.109006 6.146637 46 1 0 -0.481164 6.499088 3.637248 47 1 0 -2.256675 6.513194 3.635039 48 1 0 -1.363552 7.424951 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884176 5.596076 2.841719 0.000000 6 N 5.924575 5.184265 6.195301 3.083098 1.348469 7 N 7.625228 5.329494 5.637040 4.488335 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371710 9 N 9.343262 12.684791 13.144406 9.009732 10.158719 10 C 7.206050 5.845271 6.167899 4.057591 2.080651 11 C 6.591853 4.021891 5.238932 3.800821 1.344810 12 C 4.083771 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712791 3.807186 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345489 8.773194 4.072117 5.333786 19 C 8.183771 11.568646 12.244535 7.975553 9.159442 20 C 3.979953 7.629226 9.471605 4.749107 6.043869 21 C 4.695788 8.720684 10.828834 6.073228 7.042185 22 C 6.069738 9.945696 11.625135 6.959508 7.950897 23 C 6.759701 10.211071 11.205365 6.762098 7.992359 24 C 6.292597 9.302079 9.900033 5.603867 7.127850 25 C 4.977782 7.982732 8.962371 4.465700 6.104531 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146141 30 C 6.920197 2.342378 3.607361 4.795110 4.708991 31 C 5.599936 1.353007 4.065834 3.683852 3.679084 32 H 7.991432 6.920443 6.814198 4.782422 3.122707 33 H 6.776752 3.415749 5.039149 4.288999 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601077 6.039942 6.840439 37 H 4.419719 8.732395 11.359605 6.576967 7.296798 38 H 6.766781 10.808864 12.674543 7.981880 8.802082 39 H 7.118225 9.741436 9.737797 5.790580 7.452487 40 H 4.921524 7.361536 7.951046 3.614012 5.602446 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115124 43 H 7.361161 2.554501 4.507395 5.764526 5.439582 44 H 4.149049 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765770 2.721350 2.042557 46 H 4.205337 4.649288 5.472432 2.619522 5.173624 47 H 3.462977 4.387732 6.570563 3.938628 5.954221 48 H 4.608689 3.469747 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424529 0.000000 9 N 9.170164 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941735 0.000000 11 C 2.201628 1.321097 5.659482 11.329781 2.085210 12 C 2.430540 3.599550 3.369458 10.036986 3.469098 13 C 3.295078 4.407250 2.966599 10.004530 4.286283 14 C 4.605036 5.890386 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357368 6.774980 16 C 4.705469 6.423626 1.304161 8.888376 5.976508 17 C 6.020393 8.031609 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858757 6.538024 19 C 8.236730 10.379944 6.482612 1.162374 9.093422 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536824 8.789884 3.730627 4.829831 7.715246 22 C 7.260537 9.511158 4.874977 3.508204 8.330755 23 C 7.182152 9.390761 5.085882 2.591265 8.158190 24 C 6.356285 8.521703 4.248216 3.509324 7.333431 25 C 5.523128 7.716512 2.867579 4.831462 6.634446 26 C 4.024335 4.365369 4.423073 11.339429 4.652797 27 C 4.398176 4.471401 5.180076 11.507104 4.775494 28 C 5.483724 5.047998 6.529368 12.820882 5.623634 29 C 6.175318 5.506983 7.203679 13.910731 6.298109 30 C 5.915780 5.416888 6.684519 13.782175 6.205057 31 C 4.908993 4.866020 5.359352 12.562633 5.432098 32 H 2.100039 2.150098 6.347625 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243614 5.022894 1.912373 8.158646 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921493 3.349247 7.712523 8.190135 37 H 6.907908 9.116514 4.071845 5.633649 8.111502 38 H 8.093452 10.325554 5.833745 3.490123 9.132548 39 H 6.614087 8.664854 4.888202 3.492588 7.469737 40 H 5.108783 7.194963 2.520199 5.646024 6.196341 41 H 4.187990 4.537496 4.923208 10.699308 4.577852 42 H 7.122983 6.232866 8.277094 14.912506 7.123502 43 H 6.712342 6.088900 7.445593 14.694861 6.974677 44 H 3.258280 3.957382 4.081750 10.967675 4.116033 45 H 2.516948 4.185358 2.759490 9.211186 3.746534 46 H 5.632344 6.953064 2.986136 9.629658 6.658036 47 H 6.632447 7.913465 3.468440 10.538481 7.736456 48 H 6.078357 6.931867 4.176265 11.318949 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519205 1.503191 2.479258 17 C 7.205942 4.782501 4.812231 3.912268 4.669653 18 C 6.666150 4.379547 4.264950 3.667700 4.343325 19 C 10.368304 8.960318 8.921259 8.914421 9.256574 20 C 7.381177 5.359471 5.277396 4.930074 5.474201 21 C 8.374796 6.405179 6.524089 6.142543 6.763530 22 C 9.253509 7.483954 7.589945 7.340132 7.878868 23 C 9.250476 7.671621 7.622056 7.537870 7.927694 24 C 8.360679 6.825204 6.589770 6.593714 6.867655 25 C 7.383535 5.626590 5.334353 5.232069 5.558024 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717949 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581289 4.861188 5.902140 34 H 4.384359 2.658528 1.921933 2.474185 3.066788 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124991 5.740455 5.871528 4.948571 5.669220 37 H 8.621324 6.561102 6.817596 6.309312 7.040849 38 H 10.093646 8.347061 8.552873 8.271606 8.857406 39 H 8.606984 7.280594 6.930198 7.069577 7.210346 40 H 6.829429 5.136031 4.615322 4.607080 4.786763 41 H 4.007841 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707806 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959215 12.722951 9.089299 31 C 4.527306 6.851783 6.606902 11.482583 7.761149 32 H 6.761402 7.935459 7.048821 8.888706 7.142675 33 H 5.722139 7.618948 7.213451 11.283109 8.076518 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591613 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661643 13.617501 9.866465 44 H 3.378935 5.135192 5.003136 9.874836 6.123336 45 H 2.552588 3.919487 3.531077 8.120774 4.475379 46 H 2.763942 4.792924 4.183515 8.565969 5.078980 47 H 2.689585 4.480678 4.392893 9.428877 5.578477 48 H 3.434301 5.703897 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072267 9.025009 7.915836 6.705359 27 C 8.696273 9.603529 9.356625 8.133949 7.049413 28 C 10.079058 10.986581 10.715478 9.471079 8.410987 29 C 10.840775 11.847948 11.703191 10.513528 9.372112 30 C 10.323615 11.430704 11.448781 10.353772 9.123398 31 C 8.969947 10.100835 10.180201 9.137472 7.875345 32 H 7.923960 8.372033 8.095479 7.325253 6.817666 33 H 9.097265 10.060749 10.115149 9.208487 8.151368 34 H 5.105020 5.998743 5.843245 4.725102 3.531866 35 H 6.800756 8.070038 8.397786 7.540984 6.166331 36 H 2.928446 4.248961 5.272057 5.286498 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040576 8.662396 7.387669 6.404444 42 H 11.918152 12.914317 12.740724 11.530526 10.411046 43 H 11.054323 12.213617 12.314745 11.265673 10.002678 44 H 7.090132 8.247341 8.556992 7.778496 6.542496 45 H 5.418980 6.518317 6.813464 6.092265 4.902047 46 H 6.434172 7.420877 7.299974 6.144543 4.914866 47 H 6.773756 7.929637 8.085248 7.122454 5.811280 48 H 7.826411 8.928563 8.928060 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608462 6.429616 7.194191 7.206737 33 H 3.141603 3.657005 4.065589 4.061807 3.593029 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336201 9.142068 10.511753 11.159752 10.518163 38 H 10.051626 10.628406 12.013623 12.845569 12.382224 39 H 8.137902 8.171050 9.453993 10.589003 10.571227 40 H 5.884078 6.111614 7.450823 8.461104 8.304417 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636190 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012214 4.960233 0.000000 35 H 2.828393 7.117700 4.771788 3.478054 0.000000 36 H 7.849492 8.739708 8.543070 5.218980 5.204584 37 H 9.141229 8.386664 9.278441 5.634995 6.814608 38 H 11.036369 9.131545 10.904441 7.023336 8.939190 39 H 9.432241 7.372474 9.479968 5.012394 8.078927 40 H 7.115651 6.447270 7.558692 2.743537 5.623998 41 H 3.368800 5.267268 4.217347 3.169807 4.519809 42 H 3.389592 7.975378 4.828814 6.929638 6.059533 43 H 2.135645 7.996771 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682082 3.640361 2.559998 45 H 4.103361 4.595579 3.788893 2.553410 3.023853 46 H 4.246713 7.401172 6.238253 2.643507 3.062083 47 H 4.425518 8.584370 6.822381 3.876358 2.513193 48 H 3.063952 7.871545 5.722870 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804661 10.087208 7.322798 5.421521 42 H 11.087156 12.242918 13.917218 11.564564 9.479913 43 H 9.721109 11.165590 13.133860 11.535427 9.225520 44 H 6.026053 7.104789 9.056849 8.291870 6.097316 45 H 4.824824 5.524755 7.339102 6.661963 4.587005 46 H 5.804358 6.869491 8.445819 6.372179 4.036738 47 H 5.371370 6.958490 8.858197 7.542242 5.155833 48 H 6.700589 8.106205 9.917880 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550200 5.130734 4.544282 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831080067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000032 0.000000255 -0.000000064 2 9 0.000000266 0.000000811 0.000000493 3 9 -0.000000024 0.000000742 0.000000116 4 8 -0.000000052 0.000000089 0.000000043 5 7 0.000000512 -0.000000108 0.000000423 6 7 0.000000251 -0.000000271 0.000000495 7 7 0.000000551 -0.000000206 0.000000663 8 7 -0.000000079 -0.000000055 -0.000000157 9 7 -0.000000443 -0.000001697 -0.000000885 10 6 0.000000453 -0.000000399 0.000000528 11 6 0.000000440 0.000000183 0.000000662 12 6 0.000000178 0.000000147 0.000000380 13 6 0.000000032 0.000000179 0.000000136 14 6 -0.000000042 0.000000443 0.000000023 15 6 -0.000000244 0.000000612 -0.000000248 16 6 -0.000000166 0.000000197 -0.000000058 17 6 -0.000000122 -0.000000166 -0.000000093 18 6 -0.000000118 -0.000000251 -0.000000379 19 6 -0.000000333 -0.000001445 -0.000000732 20 6 -0.000000201 -0.000000579 -0.000000425 21 6 -0.000000180 -0.000000807 -0.000000308 22 6 -0.000000350 -0.000001047 -0.000000493 23 6 -0.000000294 -0.000001172 -0.000000700 24 6 -0.000000318 -0.000000924 -0.000000653 25 6 -0.000000291 -0.000000625 -0.000000527 26 6 0.000000070 0.000000554 0.000000206 27 6 -0.000000003 0.000000547 0.000000144 28 6 0.000000100 0.000000751 0.000000170 29 6 0.000000122 0.000001007 0.000000373 30 6 0.000000190 0.000001031 0.000000481 31 6 0.000000212 0.000000769 0.000000407 32 1 0.000000470 -0.000000627 0.000000540 33 1 0.000000524 0.000000282 0.000000749 34 1 -0.000000091 -0.000000008 -0.000000200 35 1 0.000000039 0.000000587 0.000000144 36 1 -0.000000162 -0.000000228 -0.000000190 37 1 -0.000000131 -0.000000768 -0.000000292 38 1 -0.000000237 -0.000001265 -0.000000522 39 1 -0.000000406 -0.000000973 -0.000000745 40 1 -0.000000295 -0.000000468 -0.000000488 41 1 -0.000000051 0.000000343 -0.000000012 42 1 0.000000161 0.000001187 0.000000416 43 1 0.000000289 0.000001209 0.000000591 44 1 0.000000342 0.000000298 0.000000538 45 1 0.000000255 -0.000000076 0.000000280 46 1 -0.000000324 0.000000445 -0.000000357 47 1 -0.000000308 0.000000703 -0.000000311 48 1 -0.000000226 0.000000790 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000027 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.09D-11 DEPred=-8.09D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.50571395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 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-0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.652955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112731 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949313 7 7 0 2.699233 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764181 4.213630 11.972956 10 6 0 3.042220 11.800594 5.588991 11 6 0 1.476791 12.202164 4.271314 12 6 0 -0.110676 10.433587 5.114462 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352211 8.341262 4.377541 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979996 4.694075 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114990 6.362617 10.059540 22 6 0 0.815611 5.789133 10.909368 23 6 0 2.015263 5.284081 10.388635 24 6 0 2.268888 5.361913 9.013073 25 6 0 1.328598 5.934745 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975276 28 6 0 1.296065 9.724349 0.662984 29 6 0 0.330574 10.509351 0.053109 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854829 6.095001 33 1 0 0.828076 12.596891 3.501707 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028788 6.770009 10.479512 38 1 0 0.624082 5.737024 11.975682 39 1 0 3.197519 4.971232 8.610947 40 1 0 1.519686 5.988973 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575998 11.482666 0.371978 44 1 0 -0.940587 11.085164 4.835915 45 1 0 -0.253852 10.109016 6.146634 46 1 0 -0.481166 6.499091 3.637254 47 1 0 -2.256677 6.513198 3.635048 48 1 0 -1.363556 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884178 5.596079 2.841716 0.000000 6 N 5.924570 5.184268 6.195317 3.083104 1.348469 7 N 7.625229 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009735 10.158729 10 C 7.206046 5.845276 6.167913 4.057590 2.080651 11 C 6.591855 4.021894 5.238925 3.800811 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331302 9.521314 4.976122 5.916618 18 C 2.540814 6.345492 8.773194 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159452 20 C 3.979954 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828842 6.073238 7.042210 22 C 6.069737 9.945708 11.625142 6.959517 7.950921 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900025 5.603862 7.127841 25 C 4.977783 7.982728 8.962363 4.465692 6.104519 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655432 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991426 6.920448 6.814217 4.782425 3.122707 33 H 6.776759 3.415752 5.039127 4.288985 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840443 37 H 4.419718 8.732415 11.359619 6.576983 7.296837 38 H 6.766780 10.808880 12.674554 7.981893 8.802116 39 H 7.118226 9.741427 9.737783 5.790568 7.452466 40 H 4.921526 7.361524 7.951030 3.613993 5.602415 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149052 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839081 6.765771 2.721349 2.042557 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462975 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469746 4.877632 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170175 11.255063 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941743 0.000000 11 C 2.201628 1.321097 5.659482 11.329789 2.085211 12 C 2.430540 3.599551 3.369462 10.036997 3.469098 13 C 3.295083 4.407248 2.966600 10.004535 4.286285 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357365 6.774982 16 C 4.705468 6.423624 1.304161 8.888377 5.976505 17 C 6.020391 8.031612 2.305366 7.756216 7.336377 18 C 5.232960 7.358982 1.377499 6.858758 6.538024 19 C 8.236740 10.379950 6.482613 1.162374 9.093429 20 C 5.620833 7.858188 2.461103 5.390008 6.842568 21 C 6.536848 8.789910 3.730630 4.829831 7.715269 22 C 7.260560 9.511183 4.874979 3.508204 8.330778 23 C 7.182160 9.390766 5.085883 2.591265 8.158196 24 C 6.356276 8.521686 4.248215 3.509325 7.333416 25 C 5.523114 7.716493 2.867577 4.831462 6.634428 26 C 4.024344 4.365369 4.423074 11.339433 4.652803 27 C 4.398190 4.471400 5.180076 11.507107 4.775503 28 C 5.483738 5.047999 6.529368 12.820884 5.623646 29 C 6.175331 5.506987 7.203679 13.910734 6.298121 30 C 5.915789 5.416894 6.684520 13.782179 6.205067 31 C 4.909000 4.866023 5.359353 12.562637 5.432105 32 H 2.100039 2.150098 6.347622 9.643258 1.081838 33 H 3.230380 2.148552 6.153834 12.274438 3.145358 34 H 3.243618 5.022888 1.912373 8.158650 4.380865 35 H 5.082662 6.126276 3.320697 10.941708 6.139024 36 H 6.889746 8.921496 3.349247 7.712525 8.190133 37 H 6.907944 9.116556 4.071849 5.633648 8.111541 38 H 8.093485 10.325591 5.833748 3.490123 9.132584 39 H 6.614065 8.664821 4.888200 3.492589 7.469707 40 H 5.108750 7.194922 2.520195 5.646024 6.196301 41 H 4.188004 4.537491 4.923208 10.699310 4.577860 42 H 7.122996 6.232871 8.277094 14.912508 7.123515 43 H 6.712350 6.088907 7.445593 14.694866 6.974686 44 H 3.258278 3.957384 4.081755 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211199 3.746532 46 H 5.632349 6.953059 2.986135 9.629654 6.658038 47 H 6.632450 7.913463 3.468438 10.538475 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977374 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205948 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264953 3.667700 4.343322 19 C 10.368312 8.960329 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474198 21 C 8.374822 6.405202 6.524101 6.142546 6.763525 22 C 9.253534 7.483976 7.589956 7.340135 7.878862 23 C 9.250483 7.671631 7.622060 7.537870 7.927691 24 C 8.360666 6.825201 6.589766 6.593712 6.867654 25 C 7.383519 5.626584 5.334347 5.232067 5.558025 26 C 3.298778 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581281 4.861184 5.902132 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621367 6.561136 6.817615 6.309318 7.040842 38 H 10.093683 8.347090 8.552888 8.271610 8.857399 39 H 8.606956 7.280582 6.930189 7.069573 7.210347 40 H 6.829393 5.136010 4.615307 4.607075 4.786767 41 H 4.007831 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222800 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063058 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959217 12.722954 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935455 7.048818 8.888712 7.142675 33 H 5.722140 7.618956 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096286 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267911 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661644 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874848 6.123346 45 H 2.552588 3.919492 3.531084 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705352 27 C 8.696282 9.603537 9.356627 8.133943 7.049406 28 C 10.079066 10.986589 10.715479 9.471072 8.410980 29 C 10.840785 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969958 10.100845 10.180204 9.137468 7.875340 32 H 7.923982 8.372056 8.095484 7.325236 6.817645 33 H 9.097292 10.060774 10.115156 9.208474 8.151353 34 H 5.105029 5.998751 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166328 36 H 2.928442 4.248958 5.272059 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040584 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314748 11.265669 10.002672 44 H 7.090157 8.247364 8.557004 7.778495 6.542492 45 H 5.419006 6.518341 6.813476 6.092264 4.902042 46 H 6.434165 7.420870 7.299969 6.144543 4.914866 47 H 6.773744 7.929625 8.085242 7.122454 5.811282 48 H 7.826407 8.928558 8.928057 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623590 5.608476 6.429633 7.194207 7.206750 33 H 3.141590 3.656986 4.065569 4.061792 3.593022 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336219 9.142083 10.511769 11.159769 10.518181 38 H 10.051641 10.628418 12.013636 12.845583 12.382239 39 H 8.137891 8.171037 9.453980 10.588991 10.571216 40 H 5.884062 6.111597 7.450807 8.461089 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733615 5.439412 5.222377 47 H 4.004459 4.723489 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012215 4.960223 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739704 8.543080 5.218980 5.204583 37 H 9.141248 8.386700 9.278484 5.635010 6.814616 38 H 11.036385 9.131580 10.904478 7.023347 8.939196 39 H 9.432231 7.372441 9.479940 5.012385 8.078923 40 H 7.115637 6.447229 7.558657 2.743518 5.623993 41 H 3.368800 5.267282 4.217326 3.169807 4.519809 42 H 3.389592 7.975396 4.828800 6.929638 6.059533 43 H 2.135646 7.996783 4.100765 6.553034 4.571490 44 H 2.804012 5.153283 2.682089 3.640363 2.559999 45 H 4.103361 4.595575 3.788896 2.553411 3.023851 46 H 4.246711 7.401176 6.238241 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722860 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804675 10.087220 7.322785 5.421503 42 H 11.087156 12.242934 13.917231 11.564552 9.479898 43 H 9.721111 11.165609 13.133876 11.535417 9.225507 44 H 6.026060 7.104824 9.056879 8.291860 6.097299 45 H 4.824829 5.524792 7.339133 6.661953 4.586985 46 H 5.804355 6.869482 8.445810 6.372181 4.036745 47 H 5.371365 6.958473 8.858182 7.542246 5.155843 48 H 6.700586 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906836 4.821750 48 H 3.550199 5.130731 4.544280 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828901546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000024 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2605 447. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000065 0.000000182 0.000000043 2 9 0.000000233 0.000000820 0.000000482 3 9 -0.000000033 0.000000753 0.000000121 4 8 0.000000014 0.000000097 -0.000000132 5 7 0.000000184 0.000000059 0.000000454 6 7 0.000000444 -0.000000438 0.000000400 7 7 0.000000453 -0.000000160 0.000000751 8 7 -0.000000016 -0.000000191 -0.000000114 9 7 -0.000000428 -0.000001674 -0.000000886 10 6 0.000000484 -0.000000332 0.000000519 11 6 0.000000593 0.000000004 0.000000655 12 6 0.000000299 0.000000103 0.000000339 13 6 0.000000102 0.000000382 0.000000157 14 6 -0.000000029 0.000000409 -0.000000055 15 6 -0.000000241 0.000000600 -0.000000201 16 6 -0.000000228 0.000000247 -0.000000145 17 6 -0.000000027 -0.000000124 -0.000000281 18 6 -0.000000253 -0.000000277 -0.000000046 19 6 -0.000000311 -0.000001512 -0.000000706 20 6 -0.000000227 -0.000000548 -0.000000377 21 6 -0.000000192 -0.000000770 -0.000000524 22 6 -0.000000270 -0.000001055 -0.000000512 23 6 -0.000000385 -0.000001112 -0.000000642 24 6 -0.000000355 -0.000000930 -0.000000728 25 6 -0.000000353 -0.000000632 -0.000000473 26 6 0.000000096 0.000000527 0.000000242 27 6 0.000000089 0.000000511 0.000000065 28 6 0.000000006 0.000000786 0.000000197 29 6 0.000000164 0.000000996 0.000000396 30 6 0.000000252 0.000001012 0.000000426 31 6 0.000000103 0.000000853 0.000000342 32 1 0.000000467 -0.000000625 0.000000531 33 1 0.000000504 0.000000298 0.000000765 34 1 -0.000000087 -0.000000114 -0.000000009 35 1 0.000000011 0.000000611 0.000000147 36 1 -0.000000063 -0.000000222 -0.000000247 37 1 -0.000000090 -0.000000738 -0.000000293 38 1 -0.000000205 -0.000001246 -0.000000508 39 1 -0.000000398 -0.000001002 -0.000000718 40 1 -0.000000308 -0.000000482 -0.000000512 41 1 -0.000000053 0.000000340 0.000000003 42 1 0.000000160 0.000001179 0.000000445 43 1 0.000000283 0.000001208 0.000000607 44 1 0.000000317 0.000000290 0.000000490 45 1 0.000000220 -0.000000047 0.000000355 46 1 -0.000000306 0.000000452 -0.000000352 47 1 -0.000000332 0.000000692 -0.000000309 48 1 -0.000000221 0.000000821 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001674 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000036 Search for a local minimum. Step number 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= -5.14D-11 DEPred=-5.65D-12 R= 9.09D+00 Trust test= 9.09D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.17081184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 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3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.566418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975532 6.693349 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382602 9.366920 -0.039966 4 8 0 1.081472 8.427443 4.474812 5 7 0 1.112727 11.201106 5.092210 6 7 0 2.117577 10.929013 5.949304 7 7 0 2.699220 12.613278 4.557547 8 7 0 -0.488850 7.381082 6.490147 9 7 0 3.764182 4.213640 11.972959 10 6 0 3.042219 11.800592 5.588986 11 6 0 1.476777 12.202171 4.271327 12 6 0 -0.110677 10.433579 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352210 8.341256 4.377536 15 6 0 -1.363536 7.116940 3.455188 16 6 0 -1.474794 7.893208 5.807155 17 6 0 -2.183720 7.277521 8.049443 18 6 0 -0.864190 7.032598 7.768889 19 6 0 2.979996 4.694082 11.262085 20 6 0 0.123378 6.438856 8.679761 21 6 0 -0.114977 6.362648 10.059542 22 6 0 0.815624 5.789166 10.909371 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268875 5.361887 9.013069 25 6 0 1.328585 5.934716 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292710 1.975278 28 6 0 1.296069 9.724358 0.662988 29 6 0 0.330579 10.509361 0.053113 30 6 0 -0.787956 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996889 11.854824 6.094988 33 1 0 0.828054 12.596906 3.501730 34 1 0 0.904311 7.985724 5.327958 35 1 0 -2.211719 8.974565 4.140772 36 1 0 -2.733752 7.069968 8.956131 37 1 0 -1.028764 6.770064 10.479515 38 1 0 0.624106 5.737082 11.975688 39 1 0 3.197495 4.971183 8.610941 40 1 0 1.519662 5.988921 7.105917 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453414 10.828092 -0.975813 43 1 0 -1.575995 11.482673 0.371983 44 1 0 -0.940590 11.085154 4.835921 45 1 0 -0.253852 10.109005 6.146637 46 1 0 -0.481162 6.499087 3.637248 47 1 0 -2.256673 6.513193 3.635038 48 1 0 -1.363550 7.424950 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439567 3.884175 5.596076 2.841719 0.000000 6 N 5.924575 5.184265 6.195299 3.083098 1.348469 7 N 7.625226 5.329492 5.637040 4.488337 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371711 9 N 9.343262 12.684791 13.144407 9.009732 10.158721 10 C 7.206049 5.845270 6.167898 4.057591 2.080651 11 C 6.591851 4.021889 5.238933 3.800822 1.344810 12 C 4.083769 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712792 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521315 4.976122 5.916613 18 C 2.540814 6.345489 8.773195 4.072117 5.333786 19 C 8.183771 11.568646 12.244536 7.975554 9.159444 20 C 3.979953 7.629225 9.471605 4.749107 6.043870 21 C 4.695789 8.720683 10.828833 6.073227 7.042182 22 C 6.069738 9.945695 11.625134 6.959507 7.950895 23 C 6.759701 10.211071 11.205365 6.762098 7.992361 24 C 6.292597 9.302080 9.900034 5.603868 7.127854 25 C 4.977782 7.982734 8.962373 4.465702 6.104535 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920196 2.342378 3.607361 4.795110 4.708990 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991432 6.920442 6.814195 4.782423 3.122707 33 H 6.776749 3.415747 5.039151 4.289001 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840438 37 H 4.419719 8.732392 11.359603 6.576965 7.296792 38 H 6.766782 10.808862 12.674541 7.981878 8.802079 39 H 7.118224 9.741438 9.737800 5.790583 7.452494 40 H 4.921523 7.361539 7.951050 3.614016 5.602454 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439581 44 H 4.149046 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839084 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472433 2.619522 5.173624 47 H 3.462979 4.387733 6.570563 3.938628 5.954221 48 H 4.608690 3.469748 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424531 0.000000 9 N 9.170167 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329784 2.085210 12 C 2.430540 3.599550 3.369458 10.036987 3.469098 13 C 3.295078 4.407251 2.966599 10.004531 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357367 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020393 8.031609 2.305366 7.756216 7.336378 18 C 5.232961 7.358981 1.377499 6.858757 6.538025 19 C 8.236733 10.379948 6.482612 1.162374 9.093426 20 C 5.620830 7.858186 2.461103 5.390008 6.842567 21 C 6.536822 8.789882 3.730627 4.829831 7.715244 22 C 7.260535 9.511157 4.874977 3.508204 8.330754 23 C 7.182154 9.390764 5.085882 2.591265 8.158194 24 C 6.356292 8.521710 4.248216 3.509325 7.333439 25 C 5.523134 7.716519 2.867579 4.831462 6.634454 26 C 4.024334 4.365368 4.423073 11.339429 4.652796 27 C 4.398175 4.471402 5.180076 11.507104 4.775493 28 C 5.483722 5.047998 6.529369 12.820883 5.623633 29 C 6.175317 5.506981 7.203679 13.910732 6.298107 30 C 5.915779 5.416887 6.684519 13.782175 6.205055 31 C 4.908992 4.866018 5.359353 12.562633 5.432096 32 H 2.100039 2.150098 6.347627 9.643256 1.081838 33 H 3.230380 2.148552 6.153835 12.274433 3.145358 34 H 3.243615 5.022896 1.912373 8.158647 4.380868 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889748 8.921491 3.349247 7.712523 8.190134 37 H 6.907904 9.116508 4.071844 5.633649 8.111497 38 H 8.093448 10.325550 5.833745 3.490123 9.132545 39 H 6.614096 8.664865 4.888203 3.492588 7.469748 40 H 5.108793 7.194974 2.520200 5.646024 6.196352 41 H 4.187989 4.537497 4.923209 10.699308 4.577851 42 H 7.122981 6.232864 8.277094 14.912506 7.123500 43 H 6.712341 6.088897 7.445593 14.694862 6.974675 44 H 3.258280 3.957382 4.081750 10.967675 4.116033 45 H 2.516948 4.185358 2.759490 9.211186 3.746534 46 H 5.632343 6.953065 2.986136 9.629657 6.658036 47 H 6.632448 7.913465 3.468440 10.538480 7.736456 48 H 6.078357 6.931867 4.176265 11.318948 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965488 2.519205 1.503191 2.479258 17 C 7.205941 4.782500 4.812230 3.912268 4.669653 18 C 6.666150 4.379546 4.264950 3.667700 4.343325 19 C 10.368307 8.960319 8.921259 8.914421 9.256573 20 C 7.381178 5.359471 5.277395 4.930074 5.474201 21 C 8.374793 6.405176 6.524087 6.142542 6.763531 22 C 9.253508 7.483952 7.589943 7.340132 7.878868 23 C 9.250478 7.671621 7.622056 7.537870 7.927693 24 C 8.360684 6.825206 6.589771 6.593714 6.867653 25 C 7.383540 5.626593 5.334354 5.232069 5.558023 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384361 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124990 5.740453 5.871527 4.948571 5.669221 37 H 8.621319 6.561097 6.817593 6.309311 7.040849 38 H 10.093643 8.347058 8.552871 8.271606 8.857406 39 H 8.606992 7.280598 6.930201 7.069577 7.210344 40 H 6.829438 5.136036 4.615326 4.607080 4.786760 41 H 4.007842 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348917 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722951 9.089298 31 C 4.527306 6.851782 6.606902 11.482583 7.761149 32 H 6.761403 7.935460 7.048822 8.888711 7.142678 33 H 5.722139 7.618945 7.213450 11.283111 8.076519 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826110 2.738008 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752878 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774737 8.661642 13.617501 9.866465 44 H 3.378934 5.135189 5.003134 9.874836 6.123335 45 H 2.552588 3.919485 3.531076 8.120774 4.475379 46 H 2.763942 4.792924 4.183515 8.565967 5.078980 47 H 2.689585 4.480679 4.392893 9.428877 5.578477 48 H 3.434301 5.703897 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031552 9.072266 9.025009 7.915838 6.705360 27 C 8.696271 9.603528 9.356625 8.133951 7.049415 28 C 10.079056 10.986580 10.715478 9.471080 8.410989 29 C 10.840774 11.847947 11.703191 10.513529 9.372113 30 C 10.323614 11.430702 11.448781 10.353774 9.123400 31 C 8.969945 10.100833 10.180201 9.137473 7.875347 32 H 7.923959 8.372033 8.095484 7.325262 6.817674 33 H 9.097262 10.060747 10.115151 9.208492 8.151373 34 H 5.105018 5.998742 5.843246 4.725103 3.531868 35 H 6.800756 8.070038 8.397786 7.540985 6.166331 36 H 2.928447 4.248961 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247967 9.040575 8.662396 7.387671 6.404446 42 H 11.918151 12.914316 12.740724 11.530527 10.411048 43 H 11.054322 12.213616 12.314745 11.265674 10.002679 44 H 7.090129 8.247338 8.556992 7.778498 6.542497 45 H 5.418976 6.518314 6.813463 6.092267 4.902049 46 H 6.434172 7.420877 7.299972 6.144541 4.914864 47 H 6.773757 7.929637 8.085247 7.122451 5.811277 48 H 7.826411 8.928562 8.928059 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623580 5.608461 6.429614 7.194189 7.206735 33 H 3.141603 3.657007 4.065591 4.061808 3.593029 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336199 9.142065 10.511751 11.159750 10.518160 38 H 10.051624 10.628404 12.013621 12.845567 12.382222 39 H 8.137904 8.171053 9.453996 10.589005 10.571230 40 H 5.884081 6.111617 7.450826 8.461107 8.304419 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471019 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012216 4.960234 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739709 8.543067 5.218980 5.204584 37 H 9.141226 8.386659 9.278435 5.634993 6.814608 38 H 11.036368 9.131542 10.904437 7.023334 8.939190 39 H 9.432243 7.372487 9.479975 5.012397 8.078928 40 H 7.115654 6.447282 7.558700 2.743541 5.623998 41 H 3.368800 5.267267 4.217349 3.169807 4.519809 42 H 3.389592 7.975376 4.828814 6.929638 6.059532 43 H 2.135645 7.996769 4.100766 6.553034 4.571489 44 H 2.804013 5.153284 2.682081 3.640361 2.559997 45 H 4.103362 4.595579 3.788892 2.553409 3.023854 46 H 4.246713 7.401172 6.238254 2.643506 3.062083 47 H 4.425518 8.584371 6.822381 3.876358 2.513193 48 H 3.063953 7.871545 5.722870 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305998 0.000000 38 H 4.708452 2.457146 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762718 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804659 10.087207 7.322801 5.421525 42 H 11.087156 12.242915 13.917216 11.564567 9.479916 43 H 9.721109 11.165588 13.133858 11.535429 9.225522 44 H 6.026050 7.104783 9.056844 8.291874 6.097320 45 H 4.824822 5.524749 7.339098 6.661967 4.587010 46 H 5.804358 6.869491 8.445819 6.372176 4.036735 47 H 5.371371 6.958492 8.858199 7.542238 5.155828 48 H 6.700590 8.106205 9.917880 8.081840 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821752 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830779382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1396 612. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000020 0.000000265 -0.000000091 2 9 0.000000276 0.000000809 0.000000486 3 9 -0.000000008 0.000000738 0.000000101 4 8 -0.000000073 0.000000089 0.000000063 5 7 0.000000529 -0.000000133 0.000000469 6 7 0.000000240 -0.000000234 0.000000452 7 7 0.000000609 -0.000000177 0.000000666 8 7 -0.000000184 0.000000008 -0.000000254 9 7 -0.000000459 -0.000001687 -0.000000899 10 6 0.000000430 -0.000000437 0.000000554 11 6 0.000000394 0.000000157 0.000000658 12 6 0.000000182 0.000000149 0.000000390 13 6 0.000000018 0.000000188 0.000000109 14 6 -0.000000066 0.000000448 0.000000056 15 6 -0.000000238 0.000000610 -0.000000245 16 6 -0.000000045 0.000000146 -0.000000008 17 6 -0.000000183 -0.000000161 -0.000000061 18 6 -0.000000055 -0.000000240 -0.000000467 19 6 -0.000000381 -0.000001417 -0.000000774 20 6 -0.000000176 -0.000000597 -0.000000395 21 6 -0.000000170 -0.000000820 -0.000000277 22 6 -0.000000283 -0.000001079 -0.000000504 23 6 -0.000000300 -0.000001168 -0.000000697 24 6 -0.000000325 -0.000000927 -0.000000593 25 6 -0.000000261 -0.000000638 -0.000000531 26 6 0.000000070 0.000000562 0.000000191 27 6 -0.000000045 0.000000557 0.000000182 28 6 0.000000113 0.000000736 0.000000187 29 6 0.000000117 0.000001018 0.000000354 30 6 0.000000169 0.000001035 0.000000501 31 6 0.000000254 0.000000735 0.000000435 32 1 0.000000475 -0.000000621 0.000000538 33 1 0.000000515 0.000000291 0.000000734 34 1 -0.000000071 -0.000000006 -0.000000212 35 1 0.000000049 0.000000574 0.000000146 36 1 -0.000000181 -0.000000236 -0.000000151 37 1 -0.000000146 -0.000000764 -0.000000290 38 1 -0.000000238 -0.000001266 -0.000000533 39 1 -0.000000416 -0.000000965 -0.000000740 40 1 -0.000000299 -0.000000464 -0.000000483 41 1 -0.000000051 0.000000346 -0.000000018 42 1 0.000000163 0.000001189 0.000000406 43 1 0.000000286 0.000001213 0.000000586 44 1 0.000000351 0.000000296 0.000000542 45 1 0.000000263 -0.000000061 0.000000257 46 1 -0.000000338 0.000000450 -0.000000363 47 1 -0.000000305 0.000000701 -0.000000316 48 1 -0.000000226 0.000000784 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001687 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 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= 4.09D-11 DEPred=-7.57D-12 R=-5.41D+00 Trust test=-5.41D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.04495843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.525820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975541 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112730 11.201110 5.092206 6 7 0 2.117571 10.929025 5.949314 7 7 0 2.699233 12.613269 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764181 4.213629 11.972956 10 6 0 3.042220 11.800595 5.588992 11 6 0 1.476791 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183719 7.277527 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979996 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362618 10.059540 22 6 0 0.815611 5.789133 10.909368 23 6 0 2.015263 5.284080 10.388635 24 6 0 2.268888 5.361912 9.013073 25 6 0 1.328598 5.934744 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724349 0.662984 29 6 0 0.330575 10.509351 0.053109 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996885 11.854830 6.095002 33 1 0 0.828077 12.596890 3.501706 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069974 8.956135 37 1 0 -1.028787 6.770010 10.479512 38 1 0 0.624083 5.737025 11.975682 39 1 0 3.197518 4.971230 8.610946 40 1 0 1.519685 5.988971 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481165 6.499091 3.637254 47 1 0 -2.256676 6.513198 3.635048 48 1 0 -1.363555 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841716 0.000000 6 N 5.924569 5.184268 6.195318 3.083104 1.348469 7 N 7.625228 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009736 10.158730 10 C 7.206045 5.845276 6.167914 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800810 1.344810 12 C 4.083771 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260117 17 C 1.713265 6.331302 9.521314 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159453 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828841 6.073238 7.042209 22 C 6.069737 9.945708 11.625141 6.959517 7.950921 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900025 5.603862 7.127842 25 C 4.977783 7.982728 8.962363 4.465693 6.104519 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991425 6.920448 6.814219 4.782425 3.122707 33 H 6.776758 3.415753 5.039126 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732415 11.359618 6.576982 7.296836 38 H 6.766781 10.808880 12.674553 7.981892 8.802116 39 H 7.118226 9.741428 9.737783 5.790569 7.452468 40 H 4.921526 7.361524 7.951030 3.613994 5.602416 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149051 2.310303 6.145748 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170176 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966600 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020390 8.031611 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236741 10.379951 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390009 6.842567 21 C 6.536847 8.789909 3.730630 4.829831 7.715268 22 C 7.260559 9.511182 4.874979 3.508204 8.330778 23 C 7.182161 9.390766 5.085883 2.591265 8.158196 24 C 6.356277 8.521687 4.248215 3.509325 7.333417 25 C 5.523115 7.716493 2.867577 4.831462 6.634428 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180075 11.507107 4.775504 28 C 5.483739 5.047999 6.529368 12.820884 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298122 30 C 5.915789 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243619 5.022888 1.912373 8.158650 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921495 3.349247 7.712525 8.190132 37 H 6.907943 9.116555 4.071849 5.633648 8.111539 38 H 8.093484 10.325590 5.833748 3.490123 9.132583 39 H 6.614067 8.664822 4.888200 3.492589 7.469709 40 H 5.108752 7.194923 2.520195 5.646024 6.196303 41 H 4.188005 4.537491 4.923208 10.699310 4.577861 42 H 7.122997 6.232871 8.277093 14.912509 7.123516 43 H 6.712350 6.088907 7.445593 14.694866 6.974687 44 H 3.258277 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986135 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538474 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368312 8.960330 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474198 21 C 8.374821 6.405202 6.524101 6.142546 6.763525 22 C 9.253534 7.483976 7.589956 7.340135 7.878862 23 C 9.250484 7.671632 7.622060 7.537870 7.927691 24 C 8.360666 6.825202 6.589766 6.593712 6.867654 25 C 7.383520 5.626585 5.334348 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626286 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124997 5.740459 5.871529 4.948571 5.669217 37 H 8.621366 6.561135 6.817614 6.309318 7.040842 38 H 10.093682 8.347090 8.552888 8.271610 8.857399 39 H 8.606957 7.280583 6.930189 7.069573 7.210346 40 H 6.829394 5.136011 4.615307 4.607075 4.786767 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935454 7.048818 8.888713 7.142675 33 H 5.722140 7.618956 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773228 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591614 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617505 9.866468 44 H 3.378938 5.135198 5.003144 9.874849 6.123346 45 H 2.552588 3.919491 3.531084 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703895 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356626 8.133943 7.049406 28 C 10.079066 10.986588 10.715479 9.471072 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969958 10.100845 10.180205 9.137468 7.875340 32 H 7.923981 8.372055 8.095484 7.325237 6.817646 33 H 9.097292 10.060774 10.115156 9.208475 8.151353 34 H 5.105029 5.998751 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272059 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054334 12.213627 12.314749 11.265669 10.002673 44 H 7.090156 8.247363 8.557004 7.778496 6.542492 45 H 5.419005 6.518341 6.813476 6.092264 4.902042 46 H 6.434164 7.420870 7.299969 6.144542 4.914866 47 H 6.773744 7.929625 8.085241 7.122453 5.811281 48 H 7.826407 8.928558 8.928057 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608477 6.429635 7.194208 7.206750 33 H 3.141589 3.656985 4.065568 4.061791 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336219 9.142083 10.511768 11.159768 10.518180 38 H 10.051640 10.628418 12.013635 12.845583 12.382239 39 H 8.137891 8.171038 9.453981 10.588991 10.571217 40 H 5.884063 6.111597 7.450807 8.461090 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733615 5.439413 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012216 4.960223 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739702 8.543080 5.218980 5.204583 37 H 9.141247 8.386698 9.278484 5.635009 6.814616 38 H 11.036385 9.131579 10.904478 7.023347 8.939196 39 H 9.432231 7.372443 9.479941 5.012386 8.078923 40 H 7.115638 6.447231 7.558658 2.743518 5.623993 41 H 3.368800 5.267283 4.217324 3.169807 4.519809 42 H 3.389592 7.975397 4.828799 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103361 4.595575 3.788897 2.553411 3.023851 46 H 4.246711 7.401176 6.238241 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708446 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804674 10.087219 7.322785 5.421503 42 H 11.087156 12.242934 13.917231 11.564552 9.479899 43 H 9.721110 11.165609 13.133876 11.535417 9.225507 44 H 6.026059 7.104824 9.056879 8.291861 6.097300 45 H 4.824828 5.524791 7.339133 6.661954 4.586986 46 H 5.804355 6.869482 8.445809 6.372180 4.036744 47 H 5.371365 6.958474 8.858182 7.542245 5.155842 48 H 6.700587 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828913857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3135 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3050 2477. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000100 0.000000202 -0.000000005 2 9 0.000000246 0.000000816 0.000000469 3 9 -0.000000018 0.000000749 0.000000107 4 8 -0.000000006 0.000000094 -0.000000118 5 7 0.000000230 0.000000077 0.000000493 6 7 0.000000415 -0.000000417 0.000000344 7 7 0.000000473 -0.000000097 0.000000700 8 7 -0.000000148 -0.000000141 -0.000000150 9 7 -0.000000411 -0.000001682 -0.000000871 10 6 0.000000462 -0.000000401 0.000000588 11 6 0.000000531 -0.000000061 0.000000657 12 6 0.000000321 0.000000101 0.000000350 13 6 0.000000096 0.000000404 0.000000138 14 6 -0.000000061 0.000000408 -0.000000007 15 6 -0.000000237 0.000000608 -0.000000202 16 6 -0.000000101 0.000000209 -0.000000110 17 6 -0.000000038 -0.000000123 -0.000000255 18 6 -0.000000160 -0.000000292 -0.000000097 19 6 -0.000000409 -0.000001456 -0.000000794 20 6 -0.000000237 -0.000000549 -0.000000384 21 6 -0.000000188 -0.000000780 -0.000000489 22 6 -0.000000186 -0.000001097 -0.000000532 23 6 -0.000000362 -0.000001125 -0.000000616 24 6 -0.000000375 -0.000000927 -0.000000657 25 6 -0.000000313 -0.000000650 -0.000000469 26 6 0.000000108 0.000000528 0.000000227 27 6 0.000000061 0.000000517 0.000000089 28 6 0.000000009 0.000000774 0.000000222 29 6 0.000000162 0.000001006 0.000000372 30 6 0.000000226 0.000001018 0.000000449 31 6 0.000000119 0.000000839 0.000000362 32 1 0.000000483 -0.000000612 0.000000533 33 1 0.000000518 0.000000300 0.000000765 34 1 -0.000000076 -0.000000112 -0.000000014 35 1 0.000000024 0.000000601 0.000000144 36 1 -0.000000077 -0.000000233 -0.000000214 37 1 -0.000000111 -0.000000735 -0.000000296 38 1 -0.000000217 -0.000001249 -0.000000528 39 1 -0.000000412 -0.000000984 -0.000000717 40 1 -0.000000314 -0.000000468 -0.000000514 41 1 -0.000000053 0.000000345 -0.000000006 42 1 0.000000162 0.000001179 0.000000438 43 1 0.000000283 0.000001208 0.000000603 44 1 0.000000325 0.000000283 0.000000489 45 1 0.000000216 -0.000000030 0.000000340 46 1 -0.000000312 0.000000453 -0.000000358 47 1 -0.000000330 0.000000688 -0.000000314 48 1 -0.000000222 0.000000814 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 3.64D-12 DEPred=-7.53D-12 R=-4.83D-01 Trust test=-4.83D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-9.40256315D-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= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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=-2.939398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382600 9.366915 -0.039968 4 8 0 1.081472 8.427445 4.474813 5 7 0 1.112728 11.201108 5.092209 6 7 0 2.117575 10.929017 5.949308 7 7 0 2.699225 12.613274 4.557544 8 7 0 -0.488850 7.381085 6.490148 9 7 0 3.764182 4.213637 11.972958 10 6 0 3.042219 11.800592 5.588989 11 6 0 1.476782 12.202168 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341258 4.377538 15 6 0 -1.363537 7.116941 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694080 11.262084 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114982 6.362636 10.059541 22 6 0 0.815619 5.789153 10.909370 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268880 5.361897 9.013071 25 6 0 1.328590 5.934727 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053112 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996887 11.854826 6.094994 33 1 0 0.828063 12.596899 3.501721 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974567 4.140773 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028773 6.770043 10.479514 38 1 0 0.624097 5.737060 11.975686 39 1 0 3.197504 4.971202 8.610943 40 1 0 1.519671 5.988941 7.105920 41 1 0 1.957303 8.680203 2.419938 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940589 11.085158 4.835919 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481163 6.499089 3.637250 47 1 0 -2.256675 6.513195 3.635042 48 1 0 -1.363552 7.424951 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884176 5.596077 2.841718 0.000000 6 N 5.924573 5.184266 6.195307 3.083100 1.348469 7 N 7.625227 5.329495 5.637040 4.488333 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371712 9 N 9.343262 12.684793 13.144407 9.009733 10.158723 10 C 7.206048 5.845273 6.167904 4.057591 2.080651 11 C 6.591852 4.021891 5.238930 3.800817 1.344810 12 C 4.083770 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712792 3.807187 5.595718 2.955523 5.048973 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244536 7.975554 9.159447 20 C 3.979953 7.629227 9.471604 4.749108 6.043872 21 C 4.695788 8.720688 10.828836 6.073231 7.042192 22 C 6.069738 9.945699 11.625137 6.959510 7.950905 23 C 6.759701 10.211072 11.205365 6.762099 7.992363 24 C 6.292598 9.302078 9.900031 5.603865 7.127849 25 C 4.977782 7.982731 8.962369 4.465698 6.104528 26 C 5.259927 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833789 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599935 1.353007 4.065834 3.683852 3.679084 32 H 7.991429 6.920444 6.814205 4.782424 3.122707 33 H 6.776753 3.415749 5.039141 4.288994 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840439 37 H 4.419719 8.732401 11.359608 6.576971 7.296809 38 H 6.766781 10.808869 12.674546 7.981883 8.802092 39 H 7.118225 9.741433 9.737793 5.790577 7.452483 40 H 4.921524 7.361533 7.951042 3.614007 5.602439 41 H 6.555860 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149048 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472431 2.619523 5.173624 47 H 3.462978 4.387732 6.570562 3.938628 5.954221 48 H 4.608689 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170169 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329785 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923214 3.169513 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020391 8.031609 2.305366 7.756216 7.336377 18 C 5.232960 7.358981 1.377499 6.858758 6.538024 19 C 8.236735 10.379948 6.482612 1.162374 9.093427 20 C 5.620831 7.858186 2.461103 5.390008 6.842567 21 C 6.536831 8.789892 3.730628 4.829831 7.715253 22 C 7.260544 9.511166 4.874977 3.508204 8.330762 23 C 7.182156 9.390764 5.085882 2.591265 8.158194 24 C 6.356285 8.521700 4.248215 3.509325 7.333429 25 C 5.523126 7.716508 2.867578 4.831462 6.634443 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398181 4.471401 5.180076 11.507105 4.775497 28 C 5.483729 5.047998 6.529368 12.820883 5.623639 29 C 6.175322 5.506984 7.203679 13.910732 6.298113 30 C 5.915783 5.416890 6.684519 13.782176 6.205060 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347625 9.643256 1.081838 33 H 3.230380 2.148552 6.153835 12.274434 3.145358 34 H 3.243616 5.022893 1.912373 8.158648 4.380867 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921492 3.349247 7.712523 8.190133 37 H 6.907918 9.116526 4.071846 5.633649 8.111513 38 H 8.093462 10.325565 5.833746 3.490123 9.132559 39 H 6.614084 8.664847 4.888201 3.492588 7.469732 40 H 5.108776 7.194953 2.520198 5.646024 6.196332 41 H 4.187995 4.537494 4.923208 10.699308 4.577855 42 H 7.122988 6.232867 8.277094 14.912507 7.123506 43 H 6.712345 6.088901 7.445593 14.694863 6.974680 44 H 3.258279 3.957383 4.081752 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953062 2.986135 9.629655 6.658037 47 H 6.632449 7.913464 3.468439 10.538478 7.736457 48 H 6.078359 6.931867 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479257 17 C 7.205943 4.782502 4.812231 3.912268 4.669652 18 C 6.666152 4.379548 4.264951 3.667700 4.343324 19 C 10.368308 8.960322 8.921261 8.914421 9.256572 20 C 7.381179 5.359474 5.277397 4.930074 5.474199 21 C 8.374804 6.405186 6.524092 6.142544 6.763528 22 C 9.253517 7.483961 7.589948 7.340133 7.878866 23 C 9.250480 7.671625 7.622057 7.537870 7.927692 24 C 8.360676 6.825204 6.589769 6.593713 6.867653 25 C 7.383532 5.626589 5.334351 5.232068 5.558023 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384357 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124992 5.740455 5.871528 4.948571 5.669220 37 H 8.621337 6.561111 6.817601 6.309314 7.040847 38 H 10.093657 8.347070 8.552878 8.271607 8.857403 39 H 8.606978 7.280592 6.930196 7.069575 7.210345 40 H 6.829420 5.136026 4.615318 4.607078 4.786763 41 H 4.007837 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517682 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761401 7.935457 7.048820 8.888711 7.142676 33 H 5.722139 7.618949 7.213452 11.283112 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135193 5.003138 9.874840 6.123339 45 H 2.552588 3.919487 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183514 8.565966 5.078978 47 H 2.689585 4.480678 4.392892 9.428874 5.578475 48 H 3.434301 5.703896 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031556 9.072270 9.025010 7.915835 6.705357 27 C 8.696275 9.603531 9.356625 8.133948 7.049411 28 C 10.079060 10.986583 10.715478 9.471077 8.410985 29 C 10.840778 11.847951 11.703192 10.513526 9.372110 30 C 10.323618 11.430707 11.448782 10.353771 9.123397 31 C 8.969950 10.100838 10.180202 9.137471 7.875344 32 H 7.923967 8.372041 8.095483 7.325251 6.817662 33 H 9.097273 10.060757 10.115152 9.208485 8.151365 34 H 5.105022 5.998745 5.843246 4.725101 3.531864 35 H 6.800758 8.070039 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662396 7.387667 6.404442 42 H 11.918154 12.914320 12.740725 11.530524 10.411044 43 H 11.054326 12.213620 12.314746 11.265672 10.002676 44 H 7.090139 8.247347 8.556996 7.778496 6.542495 45 H 5.418987 6.518324 6.813468 6.092265 4.902046 46 H 6.434169 7.420874 7.299971 6.144541 4.914864 47 H 6.773752 7.929632 8.085245 7.122452 5.811279 48 H 7.826410 8.928561 8.928058 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608467 6.429622 7.194196 7.206741 33 H 3.141598 3.656998 4.065582 4.061801 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024135 9.209192 37 H 8.336206 9.142072 10.511757 11.159757 10.518168 38 H 10.051630 10.628409 12.013626 12.845573 12.382228 39 H 8.137899 8.171046 9.453990 10.588999 10.571224 40 H 5.884074 6.111609 7.450819 8.461100 8.304413 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711446 6.134564 5.430344 46 H 3.321330 3.651801 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012216 4.960230 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739706 8.543072 5.218980 5.204583 37 H 9.141234 8.386674 9.278453 5.634999 6.814611 38 H 11.036374 9.131556 10.904452 7.023339 8.939192 39 H 9.432238 7.372468 9.479961 5.012392 8.078926 40 H 7.115648 6.447261 7.558683 2.743532 5.623996 41 H 3.368800 5.267274 4.217339 3.169807 4.519809 42 H 3.389592 7.975384 4.828808 6.929638 6.059532 43 H 2.135645 7.996775 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559998 45 H 4.103361 4.595577 3.788894 2.553410 3.023853 46 H 4.246713 7.401173 6.238248 2.643506 3.062083 47 H 4.425518 8.584371 6.822378 3.876357 2.513193 48 H 3.063952 7.871548 5.722866 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305992 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804665 10.087211 7.322795 5.421516 42 H 11.087156 12.242922 13.917221 11.564561 9.479909 43 H 9.721109 11.165596 13.133865 11.535424 9.225516 44 H 6.026054 7.104798 9.056857 8.291868 6.097312 45 H 4.824824 5.524765 7.339111 6.661961 4.587000 46 H 5.804357 6.869488 8.445815 6.372178 4.036739 47 H 5.371369 6.958485 8.858192 7.542241 5.155834 48 H 6.700589 8.106203 9.917877 8.081841 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057782 4.762343 4.402296 47 H 4.891831 6.871889 5.983860 4.906835 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830381595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000016 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3142 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 0.000000238 -0.000000047 2 9 0.000000259 0.000000813 0.000000486 3 9 -0.000000016 0.000000742 0.000000108 4 8 -0.000000055 0.000000083 0.000000009 5 7 0.000000447 -0.000000093 0.000000459 6 7 0.000000293 -0.000000272 0.000000451 7 7 0.000000567 -0.000000177 0.000000672 8 7 -0.000000134 -0.000000018 -0.000000229 9 7 -0.000000423 -0.000001701 -0.000000870 10 6 0.000000439 -0.000000423 0.000000555 11 6 0.000000441 0.000000126 0.000000664 12 6 0.000000220 0.000000133 0.000000380 13 6 0.000000043 0.000000233 0.000000136 14 6 -0.000000056 0.000000442 0.000000029 15 6 -0.000000241 0.000000606 -0.000000241 16 6 -0.000000062 0.000000169 -0.000000054 17 6 -0.000000160 -0.000000141 -0.000000110 18 6 -0.000000133 -0.000000265 -0.000000357 19 6 -0.000000515 -0.000001350 -0.000000896 20 6 -0.000000199 -0.000000581 -0.000000395 21 6 -0.000000174 -0.000000821 -0.000000290 22 6 -0.000000185 -0.000001120 -0.000000543 23 6 -0.000000265 -0.000001187 -0.000000625 24 6 -0.000000342 -0.000000931 -0.000000519 25 6 -0.000000230 -0.000000656 -0.000000520 26 6 0.000000082 0.000000552 0.000000205 27 6 -0.000000008 0.000000545 0.000000149 28 6 0.000000082 0.000000750 0.000000191 29 6 0.000000127 0.000001011 0.000000365 30 6 0.000000195 0.000001028 0.000000477 31 6 0.000000218 0.000000769 0.000000410 32 1 0.000000468 -0.000000619 0.000000535 33 1 0.000000514 0.000000292 0.000000735 34 1 -0.000000082 -0.000000019 -0.000000171 35 1 0.000000038 0.000000586 0.000000146 36 1 -0.000000145 -0.000000233 -0.000000177 37 1 -0.000000144 -0.000000759 -0.000000296 38 1 -0.000000246 -0.000001261 -0.000000549 39 1 -0.000000427 -0.000000957 -0.000000742 40 1 -0.000000305 -0.000000457 -0.000000501 41 1 -0.000000050 0.000000345 -0.000000013 42 1 0.000000162 0.000001185 0.000000417 43 1 0.000000285 0.000001211 0.000000593 44 1 0.000000342 0.000000296 0.000000522 45 1 0.000000245 -0.000000056 0.000000287 46 1 -0.000000327 0.000000450 -0.000000359 47 1 -0.000000313 0.000000699 -0.000000313 48 1 -0.000000225 0.000000792 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001701 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000028 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -9.09D-12 DEPred=-2.94D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.60243365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 -3.13508 -0.00000 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0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.122791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975543 6.693356 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382594 9.366903 -0.039971 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112731 11.201111 5.092206 6 7 0 2.117570 10.929027 5.949316 7 7 0 2.699237 12.613265 4.557536 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764181 4.213628 11.972955 10 6 0 3.042221 11.800595 5.588993 11 6 0 1.476795 12.202161 4.271310 12 6 0 -0.110676 10.433589 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341264 4.377542 15 6 0 -1.363540 7.116945 3.455197 16 6 0 -1.474793 7.893218 5.807162 17 6 0 -2.183719 7.277528 8.049448 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979996 4.694073 11.262082 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114993 6.362608 10.059540 22 6 0 0.815607 5.789123 10.909366 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268892 5.361921 9.013074 25 6 0 1.328602 5.934753 8.171809 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724346 0.662984 29 6 0 0.330573 10.509348 0.053107 30 6 0 -0.787960 10.870526 0.796543 31 6 0 -0.899101 10.438700 2.107756 32 1 0 3.996885 11.854831 6.095005 33 1 0 0.828083 12.596886 3.501699 34 1 0 0.904310 7.985732 5.327961 35 1 0 -2.211719 8.974573 4.140777 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028795 6.769993 10.479511 38 1 0 0.624075 5.737007 11.975680 39 1 0 3.197525 4.971247 8.610948 40 1 0 1.519693 5.988988 7.105927 41 1 0 1.957300 8.680200 2.419938 42 1 0 0.453406 10.828074 -0.975820 43 1 0 -1.575999 11.482664 0.371977 44 1 0 -0.940587 11.085166 4.835914 45 1 0 -0.253853 10.109019 6.146633 46 1 0 -0.481166 6.499092 3.637256 47 1 0 -2.256677 6.513199 3.635051 48 1 0 -1.363557 7.424953 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439569 3.884178 5.596080 2.841715 0.000000 6 N 5.924569 5.184269 6.195323 3.083106 1.348469 7 N 7.625229 5.329500 5.637039 4.488324 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684797 13.144406 9.009736 10.158731 10 C 7.206045 5.845277 6.167917 4.057590 2.080651 11 C 6.591856 4.021896 5.238922 3.800807 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712790 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260118 17 C 1.713265 6.331303 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568652 12.244535 7.975556 9.159454 20 C 3.979954 7.629230 9.471604 4.749109 6.043877 21 C 4.695788 8.720701 10.828844 6.073241 7.042218 22 C 6.069737 9.945711 11.625143 6.959520 7.950928 23 C 6.759702 10.211077 11.205364 6.762101 7.992370 24 C 6.292599 9.302074 9.900022 5.603859 7.127837 25 C 4.977784 7.982726 8.962359 4.465689 6.104513 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032127 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991424 6.920449 6.814224 4.782425 3.122707 33 H 6.776761 3.415754 5.039119 4.288980 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448122 7.241672 10.601076 6.039942 6.840444 37 H 4.419718 8.732422 11.359623 6.576988 7.296849 38 H 6.766780 10.808886 12.674557 7.981896 8.802127 39 H 7.118227 9.741423 9.737777 5.790564 7.452458 40 H 4.921527 7.361519 7.951024 3.613985 5.602403 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115129 43 H 7.361161 2.554501 4.507395 5.764526 5.439587 44 H 4.149053 2.310302 6.145748 3.358953 2.072497 45 H 3.492323 3.839081 6.765772 2.721349 2.042556 46 H 4.205336 4.649287 5.472427 2.619524 5.173623 47 H 3.462975 4.387732 6.570560 3.938629 5.954220 48 H 4.608688 3.469746 4.877631 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170177 11.255063 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941744 0.000000 11 C 2.201628 1.321097 5.659481 11.329790 2.085211 12 C 2.430540 3.599551 3.369463 10.037000 3.469098 13 C 3.295084 4.407247 2.966601 10.004536 4.286285 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733300 6.923211 3.169513 10.357363 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020390 8.031613 2.305366 7.756216 7.336376 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236742 10.379950 6.482613 1.162374 9.093430 20 C 5.620834 7.858188 2.461103 5.390008 6.842568 21 C 6.536854 8.789918 3.730631 4.829831 7.715276 22 C 7.260567 9.511190 4.874980 3.508204 8.330785 23 C 7.182162 9.390766 5.085883 2.591264 8.158196 24 C 6.356271 8.521679 4.248214 3.509325 7.333409 25 C 5.523108 7.716484 2.867576 4.831462 6.634420 26 C 4.024347 4.365369 4.423074 11.339433 4.652806 27 C 4.398194 4.471399 5.180075 11.507106 4.775506 28 C 5.483743 5.047999 6.529368 12.820884 5.623651 29 C 6.175335 5.506988 7.203679 13.910734 6.298125 30 C 5.915792 5.416896 6.684520 13.782179 6.205070 31 C 4.909003 4.866025 5.359354 12.562638 5.432107 32 H 2.100039 2.150098 6.347622 9.643258 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243620 5.022886 1.912373 8.158650 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921497 3.349247 7.712525 8.190132 37 H 6.907956 9.116570 4.071851 5.633648 8.111553 38 H 8.093495 10.325603 5.833749 3.490123 9.132595 39 H 6.614056 8.664807 4.888198 3.492589 7.469694 40 H 5.108737 7.194906 2.520193 5.646024 6.196286 41 H 4.188009 4.537489 4.923207 10.699309 4.577863 42 H 7.123001 6.232872 8.277093 14.912508 7.123520 43 H 6.712353 6.088909 7.445594 14.694867 6.974690 44 H 3.258277 3.957385 4.081757 10.967690 4.116032 45 H 2.516942 4.185358 2.759495 9.211202 3.746531 46 H 5.632351 6.953057 2.986134 9.629652 6.658038 47 H 6.632451 7.913462 3.468437 10.538473 7.736457 48 H 6.078366 6.931865 4.176264 11.318945 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669649 18 C 6.666155 4.379555 4.264953 3.667700 4.343322 19 C 10.368312 8.960331 8.921264 8.914421 9.256569 20 C 7.381184 5.359482 5.277400 4.930074 5.474197 21 C 8.374830 6.405209 6.524105 6.142547 6.763523 22 C 9.253541 7.483983 7.589959 7.340136 7.878860 23 C 9.250484 7.671634 7.622061 7.537870 7.927690 24 C 8.360660 6.825199 6.589764 6.593711 6.867654 25 C 7.383512 5.626581 5.334345 5.232066 5.558025 26 C 3.298776 2.514298 1.523581 2.534666 2.995184 27 C 3.717939 3.581828 2.532475 3.619808 3.661769 28 C 4.380896 4.722032 3.806855 4.766992 4.654942 29 C 4.687501 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856943 3.581278 4.861183 5.902128 34 H 4.384350 2.658529 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125000 5.740460 5.871530 4.948571 5.669216 37 H 8.621380 6.561147 6.817621 6.309320 7.040840 38 H 10.093694 8.347099 8.552893 8.271612 8.857396 39 H 8.606945 7.280577 6.930185 7.069572 7.210347 40 H 6.829379 5.136002 4.615301 4.607073 4.786768 41 H 4.007827 3.822480 2.724038 3.860046 3.813595 42 H 5.519765 6.129056 5.434472 6.172760 6.058686 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722166 1.091281 2.188261 2.812212 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063055 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157664 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761397 7.935453 7.048817 8.888712 7.142675 33 H 5.722140 7.618959 7.213457 11.283116 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939028 37 H 4.826117 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673442 3.406810 39 H 6.183017 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033091 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866468 44 H 3.378939 5.135201 5.003146 9.874851 6.123348 45 H 2.552589 3.919493 3.531086 8.120790 4.475392 46 H 2.763942 4.792921 4.183512 8.565962 5.078975 47 H 2.689584 4.480673 4.392887 9.428869 5.578470 48 H 3.434301 5.703894 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031567 9.072280 9.025013 7.915829 6.705350 27 C 8.696284 9.603539 9.356626 8.133940 7.049403 28 C 10.079069 10.986591 10.715479 9.471069 8.410977 29 C 10.840787 11.847960 11.703193 10.513519 9.372102 30 C 10.323629 11.430717 11.448784 10.353766 9.123390 31 C 8.969962 10.100848 10.180205 9.137466 7.875337 32 H 7.923988 8.372062 8.095483 7.325228 6.817637 33 H 9.097301 10.060781 10.115157 9.208469 8.151347 34 H 5.105031 5.998754 5.843249 4.725096 3.531856 35 H 6.800762 8.070043 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247978 9.040585 8.662396 7.387659 6.404433 42 H 11.918164 12.914329 12.740726 11.530517 10.411036 43 H 11.054338 12.213631 12.314749 11.265667 10.002670 44 H 7.090164 8.247371 8.557007 7.778493 6.542489 45 H 5.419014 6.518349 6.813479 6.092262 4.902039 46 H 6.434162 7.420867 7.299968 6.144542 4.914867 47 H 6.773740 7.929621 8.085240 7.122454 5.811283 48 H 7.826406 8.928557 8.928056 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623593 5.608480 6.429639 7.194213 7.206754 33 H 3.141585 3.656978 4.065562 4.061787 3.593019 34 H 3.193583 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336225 9.142088 10.511774 11.159774 10.518187 38 H 10.051645 10.628422 12.013639 12.845587 12.382244 39 H 8.137886 8.171032 9.453975 10.588986 10.571212 40 H 5.884056 6.111590 7.450801 8.461083 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924477 4.233583 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471033 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012216 4.960219 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739701 8.543083 5.218980 5.204583 37 H 9.141254 8.386712 9.278499 5.635014 6.814619 38 H 11.036390 9.131591 10.904490 7.023351 8.939198 39 H 9.432227 7.372427 9.479929 5.012381 8.078922 40 H 7.115632 6.447214 7.558644 2.743510 5.623990 41 H 3.368800 5.267287 4.217318 3.169807 4.519809 42 H 3.389592 7.975402 4.828795 6.929638 6.059532 43 H 2.135646 7.996787 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682092 3.640363 2.560000 45 H 4.103360 4.595574 3.788898 2.553411 3.023850 46 H 4.246711 7.401177 6.238237 2.643507 3.062083 47 H 4.425517 8.584373 6.822373 3.876356 2.513193 48 H 3.063950 7.871554 5.722856 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305979 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804679 10.087223 7.322779 5.421496 42 H 11.087156 12.242939 13.917235 11.564547 9.479893 43 H 9.721111 11.165615 13.133881 11.535413 9.225502 44 H 6.026062 7.104836 9.056889 8.291856 6.097292 45 H 4.824830 5.524804 7.339143 6.661948 4.586977 46 H 5.804355 6.869479 8.445806 6.372181 4.036747 47 H 5.371363 6.958468 8.858177 7.542248 5.155847 48 H 6.700586 8.106199 9.917872 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550199 5.130730 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828817121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000024 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2716 2650. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000114 0.000000195 0.000000017 2 9 0.000000234 0.000000820 0.000000474 3 9 -0.000000010 0.000000748 0.000000102 4 8 -0.000000018 0.000000077 -0.000000102 5 7 0.000000212 0.000000014 0.000000533 6 7 0.000000433 -0.000000393 0.000000337 7 7 0.000000532 -0.000000119 0.000000754 8 7 -0.000000172 -0.000000106 -0.000000220 9 7 -0.000000447 -0.000001661 -0.000000903 10 6 0.000000445 -0.000000382 0.000000549 11 6 0.000000525 -0.000000025 0.000000649 12 6 0.000000311 0.000000099 0.000000354 13 6 0.000000089 0.000000389 0.000000132 14 6 -0.000000057 0.000000424 -0.000000011 15 6 -0.000000237 0.000000601 -0.000000201 16 6 -0.000000006 0.000000170 -0.000000075 17 6 -0.000000094 -0.000000116 -0.000000241 18 6 -0.000000180 -0.000000275 -0.000000141 19 6 -0.000000300 -0.000001523 -0.000000698 20 6 -0.000000219 -0.000000564 -0.000000346 21 6 -0.000000212 -0.000000773 -0.000000478 22 6 -0.000000249 -0.000001068 -0.000000521 23 6 -0.000000369 -0.000001121 -0.000000609 24 6 -0.000000367 -0.000000920 -0.000000725 25 6 -0.000000306 -0.000000645 -0.000000512 26 6 0.000000103 0.000000537 0.000000225 27 6 0.000000047 0.000000521 0.000000102 28 6 0.000000006 0.000000774 0.000000226 29 6 0.000000158 0.000001010 0.000000369 30 6 0.000000229 0.000001016 0.000000449 31 6 0.000000156 0.000000819 0.000000365 32 1 0.000000468 -0.000000616 0.000000526 33 1 0.000000496 0.000000311 0.000000742 34 1 -0.000000068 -0.000000094 -0.000000037 35 1 0.000000021 0.000000601 0.000000145 36 1 -0.000000071 -0.000000233 -0.000000211 37 1 -0.000000100 -0.000000736 -0.000000300 38 1 -0.000000214 -0.000001247 -0.000000511 39 1 -0.000000399 -0.000000994 -0.000000721 40 1 -0.000000320 -0.000000471 -0.000000503 41 1 -0.000000051 0.000000345 -0.000000007 42 1 0.000000163 0.000001180 0.000000437 43 1 0.000000279 0.000001211 0.000000603 44 1 0.000000329 0.000000287 0.000000483 45 1 0.000000218 -0.000000024 0.000000337 46 1 -0.000000318 0.000000457 -0.000000358 47 1 -0.000000328 0.000000689 -0.000000314 48 1 -0.000000222 0.000000812 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001661 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000025 Search for a local minimum. Step number 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= -1.64D-11 DEPred=-6.12D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.23973954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.516802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693352 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366913 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112729 11.201108 5.092209 6 7 0 2.117574 10.929017 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213638 11.972957 10 6 0 3.042220 11.800591 5.588990 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474794 7.893212 5.807157 17 6 0 -2.183720 7.277523 8.049445 18 6 0 -0.864190 7.032600 7.768890 19 6 0 2.979997 4.694080 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789149 10.909369 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268882 5.361902 9.013071 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732748 27 6 0 1.182923 9.292707 1.975278 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509356 0.053111 30 6 0 -0.787958 10.870531 0.796546 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996888 11.854824 6.094996 33 1 0 0.828067 12.596897 3.501719 34 1 0 0.904310 7.985727 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028777 6.770035 10.479513 38 1 0 0.624094 5.737052 11.975685 39 1 0 3.197508 4.971211 8.610944 40 1 0 1.519674 5.988949 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828085 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940589 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513196 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884177 5.596077 2.841717 0.000000 6 N 5.924573 5.184267 6.195309 3.083101 1.348469 7 N 7.625228 5.329496 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684793 13.144406 9.009733 10.158722 10 C 7.206048 5.845274 6.167906 4.057590 2.080651 11 C 6.591854 4.021893 5.238928 3.800816 1.344810 12 C 4.083771 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345491 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244535 7.975554 9.159446 20 C 3.979953 7.629227 9.471604 4.749108 6.043872 21 C 4.695788 8.720690 10.828837 6.073232 7.042195 22 C 6.069738 9.945701 11.625137 6.959511 7.950907 23 C 6.759702 10.211073 11.205364 6.762099 7.992363 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104524 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655432 28 C 7.587694 4.076046 1.342557 4.032126 4.672519 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991429 6.920446 6.814207 4.782423 3.122707 33 H 6.776755 3.415751 5.039138 4.288992 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039942 6.840440 37 H 4.419719 8.732404 11.359610 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118225 9.741431 9.737790 5.790574 7.452477 40 H 4.921525 7.361530 7.951038 3.614003 5.602431 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149050 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472430 2.619523 5.173623 47 H 3.462977 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424528 0.000000 9 N 9.170167 11.255058 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941737 0.000000 11 C 2.201628 1.321097 5.659482 11.329783 2.085210 12 C 2.430540 3.599550 3.369460 10.036991 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169514 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976506 17 C 6.020391 8.031610 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236734 10.379946 6.482612 1.162374 9.093424 20 C 5.620830 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789895 3.730628 4.829831 7.715255 22 C 7.260546 9.511168 4.874978 3.508204 8.330764 23 C 7.182154 9.390762 5.085882 2.591265 8.158191 24 C 6.356280 8.521694 4.248215 3.509325 7.333423 25 C 5.523121 7.716502 2.867578 4.831462 6.634437 26 C 4.024340 4.365369 4.423073 11.339430 4.652800 27 C 4.398183 4.471400 5.180076 11.507104 4.775498 28 C 5.483731 5.047998 6.529368 12.820882 5.623640 29 C 6.175324 5.506985 7.203679 13.910732 6.298115 30 C 5.915784 5.416891 6.684519 13.782176 6.205062 31 C 4.908997 4.866022 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643252 1.081838 33 H 3.230380 2.148552 6.153834 12.274433 3.145358 34 H 3.243616 5.022891 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921493 3.349247 7.712524 8.190133 37 H 6.907923 9.116532 4.071847 5.633649 8.111518 38 H 8.093465 10.325569 5.833746 3.490123 9.132563 39 H 6.614076 8.664838 4.888201 3.492588 7.469722 40 H 5.108767 7.194944 2.520197 5.646024 6.196322 41 H 4.187996 4.537493 4.923208 10.699308 4.577856 42 H 7.122990 6.232868 8.277094 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974682 44 H 3.258279 3.957383 4.081753 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986135 9.629656 6.658036 47 H 6.632449 7.913464 3.468439 10.538478 7.736456 48 H 6.078360 6.931866 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368306 8.960322 8.921261 8.914421 9.256572 20 C 7.381179 5.359475 5.277397 4.930074 5.474199 21 C 8.374806 6.405189 6.524094 6.142544 6.763528 22 C 9.253519 7.483963 7.589949 7.340133 7.878865 23 C 9.250478 7.671625 7.622057 7.537870 7.927692 24 C 8.360672 6.825202 6.589767 6.593713 6.867654 25 C 7.383527 5.626587 5.334350 5.232068 5.558024 26 C 3.298779 2.514298 1.523581 2.534667 2.995185 27 C 3.717945 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722032 3.806855 4.766993 4.654943 29 C 4.687504 5.081116 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871528 4.948571 5.669219 37 H 8.621343 6.561116 6.817604 6.309315 7.040846 38 H 10.093662 8.347073 8.552880 8.271608 8.857403 39 H 8.606970 7.280588 6.930193 7.069575 7.210346 40 H 6.829412 5.136021 4.615315 4.607077 4.786764 41 H 4.007835 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722163 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975419 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935456 7.048819 8.888707 7.142674 33 H 5.722139 7.618951 7.213453 11.283111 8.076520 34 H 2.428647 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874841 6.123340 45 H 2.552588 3.919488 3.531080 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565966 5.078978 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031558 9.072271 9.025010 7.915834 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410983 29 C 10.840779 11.847952 11.703191 10.513525 9.372108 30 C 10.323620 11.430708 11.448782 10.353770 9.123395 31 C 8.969952 10.100839 10.180202 9.137470 7.875342 32 H 7.923969 8.372042 8.095480 7.325244 6.817656 33 H 9.097277 10.060759 10.115151 9.208480 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070040 8.397787 7.540983 6.166329 36 H 2.928444 4.248960 5.272058 5.286501 4.290288 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530522 10.411042 43 H 11.054328 12.213621 12.314746 11.265671 10.002675 44 H 7.090143 8.247350 8.556997 7.778495 6.542493 45 H 5.418991 6.518327 6.813468 6.092264 4.902044 46 H 6.434169 7.420874 7.299971 6.144542 4.914866 47 H 6.773750 7.929631 8.085245 7.122454 5.811280 48 H 7.826409 8.928560 8.928058 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608469 6.429625 7.194199 7.206743 33 H 3.141596 3.656995 4.065579 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209192 37 H 8.336209 9.142074 10.511760 11.159759 10.518171 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171043 9.453987 10.588997 10.571222 40 H 5.884070 6.111606 7.450815 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012215 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739705 8.543074 5.218980 5.204583 37 H 9.141237 8.386678 9.278460 5.635001 6.814612 38 H 11.036376 9.131559 10.904457 7.023340 8.939193 39 H 9.432236 7.372458 9.479954 5.012390 8.078925 40 H 7.115645 6.447251 7.558675 2.743527 5.623995 41 H 3.368800 5.267275 4.217336 3.169807 4.519809 42 H 3.389592 7.975387 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682086 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876357 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762723 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322791 5.421512 42 H 11.087156 12.242925 13.917223 11.564558 9.479906 43 H 9.721110 11.165599 13.133867 11.535422 9.225513 44 H 6.026056 7.104804 9.056862 8.291865 6.097308 45 H 4.824825 5.524771 7.339115 6.661958 4.586996 46 H 5.804357 6.869487 8.445814 6.372179 4.036741 47 H 5.371368 6.958483 8.858191 7.542243 5.155837 48 H 6.700588 8.106203 9.917877 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830524339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000022 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1395 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3054 2543. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 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 -0.000000030 0.000000261 -0.000000090 2 9 0.000000269 0.000000811 0.000000483 3 9 -0.000000002 0.000000738 0.000000097 4 8 -0.000000082 0.000000071 0.000000050 5 7 0.000000529 -0.000000111 0.000000496 6 7 0.000000229 -0.000000242 0.000000400 7 7 0.000000613 -0.000000141 0.000000652 8 7 -0.000000234 0.000000012 -0.000000242 9 7 -0.000000471 -0.000001674 -0.000000913 10 6 0.000000435 -0.000000461 0.000000587 11 6 0.000000350 0.000000100 0.000000669 12 6 0.000000219 0.000000158 0.000000392 13 6 0.000000026 0.000000214 0.000000113 14 6 -0.000000073 0.000000451 0.000000058 15 6 -0.000000240 0.000000612 -0.000000239 16 6 0.000000039 0.000000132 -0.000000018 17 6 -0.000000165 -0.000000154 -0.000000075 18 6 -0.000000039 -0.000000260 -0.000000428 19 6 -0.000000321 -0.000001464 -0.000000720 20 6 -0.000000195 -0.000000589 -0.000000394 21 6 -0.000000181 -0.000000813 -0.000000314 22 6 -0.000000285 -0.000001078 -0.000000507 23 6 -0.000000333 -0.000001146 -0.000000705 24 6 -0.000000337 -0.000000917 -0.000000625 25 6 -0.000000268 -0.000000636 -0.000000526 26 6 0.000000082 0.000000560 0.000000191 27 6 -0.000000041 0.000000555 0.000000177 28 6 0.000000092 0.000000740 0.000000204 29 6 0.000000125 0.000001020 0.000000347 30 6 0.000000171 0.000001034 0.000000500 31 6 0.000000251 0.000000738 0.000000430 32 1 0.000000482 -0.000000614 0.000000538 33 1 0.000000523 0.000000296 0.000000737 34 1 -0.000000067 -0.000000003 -0.000000206 35 1 0.000000048 0.000000580 0.000000143 36 1 -0.000000166 -0.000000240 -0.000000153 37 1 -0.000000142 -0.000000762 -0.000000290 38 1 -0.000000235 -0.000001268 -0.000000525 39 1 -0.000000407 -0.000000970 -0.000000734 40 1 -0.000000302 -0.000000462 -0.000000485 41 1 -0.000000050 0.000000348 -0.000000021 42 1 0.000000164 0.000001188 0.000000409 43 1 0.000000285 0.000001213 0.000000588 44 1 0.000000353 0.000000289 0.000000529 45 1 0.000000246 -0.000000049 0.000000266 46 1 -0.000000334 0.000000450 -0.000000363 47 1 -0.000000308 0.000000698 -0.000000316 48 1 -0.000000226 0.000000785 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001674 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000031 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= 3.09D-11 DEPred=-4.52D-12 R=-6.85D+00 Trust test=-6.85D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.63800530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.785071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975542 6.693356 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366902 -0.039972 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112732 11.201111 5.092206 6 7 0 2.117570 10.929027 5.949317 7 7 0 2.699240 12.613263 4.557537 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764182 4.213629 11.972955 10 6 0 3.042221 11.800593 5.588995 11 6 0 1.476797 12.202160 4.271309 12 6 0 -0.110675 10.433589 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363541 7.116946 3.455197 16 6 0 -1.474793 7.893219 5.807162 17 6 0 -2.183719 7.277527 8.049448 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979996 4.694074 11.262082 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114995 6.362605 10.059539 22 6 0 0.815606 5.789120 10.909366 23 6 0 2.015264 5.284081 10.388634 24 6 0 2.268894 5.361925 9.013074 25 6 0 1.328604 5.934757 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296063 9.724345 0.662983 29 6 0 0.330572 10.509348 0.053107 30 6 0 -0.787961 10.870526 0.796543 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996886 11.854829 6.095007 33 1 0 0.828087 12.596884 3.501698 34 1 0 0.904309 7.985733 5.327961 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733752 7.069974 8.956135 37 1 0 -1.028798 6.769987 10.479511 38 1 0 0.624072 5.737002 11.975679 39 1 0 3.197529 4.971254 8.610949 40 1 0 1.519696 5.988994 7.105928 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453406 10.828073 -0.975821 43 1 0 -1.576000 11.482664 0.371976 44 1 0 -0.940586 11.085167 4.835913 45 1 0 -0.253853 10.109019 6.146633 46 1 0 -0.481168 6.499093 3.637255 47 1 0 -2.256679 6.513200 3.635051 48 1 0 -1.363559 7.424954 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596080 2.841714 0.000000 6 N 5.924569 5.184269 6.195325 3.083106 1.348469 7 N 7.625230 5.329502 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684797 13.144406 9.009736 10.158730 10 C 7.206045 5.845278 6.167919 4.057589 2.080651 11 C 6.591858 4.021897 5.238921 3.800806 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568652 12.244535 7.975557 9.159453 20 C 3.979954 7.629230 9.471604 4.749109 6.043877 21 C 4.695788 8.720702 10.828844 6.073242 7.042219 22 C 6.069737 9.945712 11.625144 6.959520 7.950930 23 C 6.759702 10.211077 11.205364 6.762101 7.992369 24 C 6.292599 9.302074 9.900021 5.603858 7.127833 25 C 4.977784 7.982725 8.962358 4.465688 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814227 4.782425 3.122707 33 H 6.776763 3.415755 5.039117 4.288978 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840444 37 H 4.419718 8.732424 11.359624 6.576990 7.296853 38 H 6.766780 10.808887 12.674558 7.981898 8.802129 39 H 7.118227 9.741422 9.737775 5.790562 7.452453 40 H 4.921527 7.361517 7.951021 3.613982 5.602397 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472427 2.619525 5.173623 47 H 3.462974 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469745 4.877631 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170175 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430539 3.599551 3.369463 10.037000 3.469098 13 C 3.295085 4.407247 2.966601 10.004536 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733300 6.923210 3.169513 10.357364 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976504 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236740 10.379947 6.482613 1.162374 9.093427 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536855 8.789919 3.730631 4.829831 7.715277 22 C 7.260567 9.511190 4.874980 3.508204 8.330785 23 C 7.182160 9.390763 5.085883 2.591265 8.158193 24 C 6.356267 8.521673 4.248214 3.509325 7.333403 25 C 5.523103 7.716479 2.867576 4.831462 6.634414 26 C 4.024348 4.365369 4.423074 11.339433 4.652806 27 C 4.398195 4.471399 5.180075 11.507106 4.775507 28 C 5.483745 5.047999 6.529368 12.820884 5.623652 29 C 6.175337 5.506989 7.203678 13.910734 6.298127 30 C 5.915794 5.416897 6.684520 13.782180 6.205072 31 C 4.909004 4.866026 5.359354 12.562638 5.432108 32 H 2.100039 2.150098 6.347620 9.643254 1.081838 33 H 3.230380 2.148552 6.153833 12.274437 3.145358 34 H 3.243619 5.022884 1.912372 8.158651 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921497 3.349247 7.712525 8.190132 37 H 6.907959 9.116574 4.071852 5.633648 8.111556 38 H 8.093497 10.325605 5.833749 3.490123 9.132597 39 H 6.614050 8.664799 4.888198 3.492589 7.469686 40 H 5.108730 7.194898 2.520192 5.646024 6.196277 41 H 4.188010 4.537488 4.923207 10.699309 4.577864 42 H 7.123003 6.232874 8.277093 14.912508 7.123522 43 H 6.712354 6.088911 7.445593 14.694867 6.974692 44 H 3.258277 3.957386 4.081758 10.967691 4.116032 45 H 2.516941 4.185358 2.759495 9.211203 3.746530 46 H 5.632351 6.953056 2.986135 9.629653 6.658038 47 H 6.632451 7.913462 3.468438 10.538474 7.736457 48 H 6.078366 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666155 4.379555 4.264953 3.667700 4.343322 19 C 10.368310 8.960332 8.921265 8.914422 9.256570 20 C 7.381183 5.359482 5.277400 4.930074 5.474197 21 C 8.374832 6.405212 6.524106 6.142548 6.763523 22 C 9.253542 7.483984 7.589960 7.340136 7.878861 23 C 9.250483 7.671634 7.622061 7.537871 7.927690 24 C 8.360655 6.825197 6.589763 6.593711 6.867655 25 C 7.383508 5.626580 5.334344 5.232066 5.558026 26 C 3.298776 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625635 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384348 2.658529 1.921933 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125001 5.740462 5.871530 4.948571 5.669216 37 H 8.621384 6.561150 6.817623 6.309321 7.040839 38 H 10.093697 8.347102 8.552895 8.271612 8.857396 39 H 8.606938 7.280574 6.930183 7.069571 7.210349 40 H 6.829372 5.135998 4.615298 4.607073 4.786770 41 H 4.007825 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004202 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761396 7.935452 7.048815 8.888708 7.142672 33 H 5.722140 7.618961 7.213458 11.283115 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673443 3.406810 39 H 6.183017 5.881497 4.632037 2.674446 3.407197 40 H 3.778866 4.033091 2.685433 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774741 8.661645 13.617506 9.866469 44 H 3.378940 5.135203 5.003148 9.874851 6.123349 45 H 2.552589 3.919494 3.531087 8.120790 4.475393 46 H 2.763942 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480672 4.392887 9.428870 5.578470 48 H 3.434301 5.703893 5.399616 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031568 9.072281 9.025013 7.915828 6.705349 27 C 8.696285 9.603540 9.356626 8.133939 7.049401 28 C 10.079070 10.986592 10.715479 9.471068 8.410976 29 C 10.840788 11.847960 11.703193 10.513518 9.372101 30 C 10.323630 11.430718 11.448784 10.353765 9.123389 31 C 8.969963 10.100849 10.180205 9.137465 7.875336 32 H 7.923988 8.372061 8.095480 7.325221 6.817630 33 H 9.097303 10.060783 10.115156 9.208465 8.151343 34 H 5.105032 5.998755 5.843249 4.725095 3.531855 35 H 6.800763 8.070043 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286506 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662396 7.387658 6.404431 42 H 11.918165 12.914329 12.740726 11.530516 10.411035 43 H 11.054339 12.213632 12.314749 11.265666 10.002669 44 H 7.090167 8.247373 8.557007 7.778492 6.542488 45 H 5.419016 6.518351 6.813479 6.092261 4.902038 46 H 6.434162 7.420868 7.299969 6.144544 4.914868 47 H 6.773739 7.929621 8.085241 7.122456 5.811284 48 H 7.826406 8.928557 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608482 6.429641 7.194215 7.206756 33 H 3.141584 3.656976 4.065560 4.061786 3.593019 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336227 9.142090 10.511775 11.159776 10.518189 38 H 10.051646 10.628424 12.013641 12.845589 12.382245 39 H 8.137885 8.171030 9.453973 10.588984 10.571210 40 H 5.884054 6.111588 7.450799 8.461081 8.304395 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222375 47 H 4.004458 4.723488 5.636188 5.957633 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012214 4.960218 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849494 8.739701 8.543086 5.218980 5.204583 37 H 9.141256 8.386714 9.278503 5.635016 6.814620 38 H 11.036391 9.131592 10.904493 7.023352 8.939198 39 H 9.432225 7.372417 9.479923 5.012379 8.078921 40 H 7.115630 6.447204 7.558638 2.743507 5.623990 41 H 3.368800 5.267288 4.217315 3.169806 4.519809 42 H 3.389592 7.975405 4.828794 6.929638 6.059533 43 H 2.135646 7.996789 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682092 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553411 3.023849 46 H 4.246710 7.401177 6.238236 2.643507 3.062083 47 H 4.425517 8.584372 6.822373 3.876357 2.513193 48 H 3.063950 7.871554 5.722855 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305978 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804681 10.087224 7.322777 5.421493 42 H 11.087156 12.242941 13.917237 11.564545 9.479891 43 H 9.721111 11.165617 13.133882 11.535411 9.225500 44 H 6.026064 7.104840 9.056892 8.291853 6.097289 45 H 4.824831 5.524808 7.339146 6.661946 4.586974 46 H 5.804354 6.869479 8.445806 6.372184 4.036749 47 H 5.371363 6.958467 8.858176 7.542250 5.155850 48 H 6.700585 8.106198 9.917872 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057779 4.762345 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550199 5.130730 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828829788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000023 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2716 2650. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000094 0.000000175 0.000000064 2 9 0.000000215 0.000000825 0.000000486 3 9 -0.000000026 0.000000752 0.000000117 4 8 -0.000000001 0.000000071 -0.000000117 5 7 0.000000159 -0.000000007 0.000000521 6 7 0.000000476 -0.000000434 0.000000385 7 7 0.000000498 -0.000000178 0.000000808 8 7 -0.000000063 -0.000000152 -0.000000180 9 7 -0.000000404 -0.000001687 -0.000000864 10 6 0.000000455 -0.000000307 0.000000470 11 6 0.000000607 0.000000050 0.000000633 12 6 0.000000292 0.000000089 0.000000337 13 6 0.000000108 0.000000365 0.000000156 14 6 -0.000000034 0.000000416 -0.000000046 15 6 -0.000000241 0.000000605 -0.000000198 16 6 -0.000000099 0.000000211 -0.000000118 17 6 -0.000000090 -0.000000109 -0.000000258 18 6 -0.000000275 -0.000000266 -0.000000085 19 6 -0.000000490 -0.000001406 -0.000000872 20 6 -0.000000220 -0.000000563 -0.000000347 21 6 -0.000000198 -0.000000778 -0.000000449 22 6 -0.000000145 -0.000001108 -0.000000555 23 6 -0.000000318 -0.000001151 -0.000000563 24 6 -0.000000366 -0.000000945 -0.000000595 25 6 -0.000000287 -0.000000659 -0.000000501 26 6 0.000000097 0.000000535 0.000000242 27 6 0.000000088 0.000000511 0.000000065 28 6 -0.000000009 0.000000793 0.000000203 29 6 0.000000164 0.000000998 0.000000393 30 6 0.000000253 0.000001010 0.000000428 31 6 0.000000129 0.000000848 0.000000329 32 1 0.000000448 -0.000000629 0.000000521 33 1 0.000000483 0.000000310 0.000000749 34 1 -0.000000085 -0.000000091 -0.000000031 35 1 0.000000010 0.000000617 0.000000144 36 1 -0.000000049 -0.000000224 -0.000000251 37 1 -0.000000091 -0.000000723 -0.000000303 38 1 -0.000000212 -0.000001227 -0.000000534 39 1 -0.000000425 -0.000000999 -0.000000727 40 1 -0.000000325 -0.000000483 -0.000000524 41 1 -0.000000049 0.000000340 0.000000001 42 1 0.000000161 0.000001179 0.000000449 43 1 0.000000282 0.000001209 0.000000608 44 1 0.000000321 0.000000292 0.000000478 45 1 0.000000209 -0.000000038 0.000000366 46 1 -0.000000307 0.000000454 -0.000000353 47 1 -0.000000331 0.000000691 -0.000000310 48 1 -0.000000221 0.000000818 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001687 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000042 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.36D-12 DEPred=-5.79D-12 R= 2.36D-01 Trust test= 2.36D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.93247946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 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2.12010 -0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00001 0.00001 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 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-0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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=-1.575076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975531 6.693349 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382603 9.366921 -0.039966 4 8 0 1.081471 8.427442 4.474812 5 7 0 1.112726 11.201106 5.092211 6 7 0 2.117577 10.929011 5.949305 7 7 0 2.699220 12.613277 4.557549 8 7 0 -0.488851 7.381082 6.490146 9 7 0 3.764183 4.213642 11.972959 10 6 0 3.042219 11.800590 5.588988 11 6 0 1.476777 12.202171 4.271328 12 6 0 -0.110677 10.433578 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352210 8.341256 4.377536 15 6 0 -1.363536 7.116940 3.455188 16 6 0 -1.474795 7.893207 5.807155 17 6 0 -2.183720 7.277520 8.049443 18 6 0 -0.864190 7.032597 7.768888 19 6 0 2.979996 4.694083 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114976 6.362650 10.059542 22 6 0 0.815625 5.789168 10.909371 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268874 5.361886 9.013069 25 6 0 1.328584 5.934715 8.171802 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292710 1.975278 28 6 0 1.296070 9.724358 0.662988 29 6 0 0.330580 10.509362 0.053113 30 6 0 -0.787956 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996889 11.854821 6.094990 33 1 0 0.828055 12.596906 3.501732 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974565 4.140772 36 1 0 -2.733752 7.069967 8.956130 37 1 0 -1.028762 6.770067 10.479515 38 1 0 0.624108 5.737086 11.975689 39 1 0 3.197494 4.971181 8.610941 40 1 0 1.519660 5.988918 7.105916 41 1 0 1.957305 8.680205 2.419939 42 1 0 0.453415 10.828093 -0.975812 43 1 0 -1.575995 11.482673 0.371983 44 1 0 -0.940590 11.085154 4.835920 45 1 0 -0.253853 10.109005 6.146637 46 1 0 -0.481163 6.499087 3.637247 47 1 0 -2.256674 6.513192 3.635037 48 1 0 -1.363551 7.424951 2.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709837 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439567 3.884176 5.596075 2.841719 0.000000 6 N 5.924575 5.184265 6.195299 3.083097 1.348469 7 N 7.625227 5.329493 5.637039 4.488337 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371710 9 N 9.343262 12.684790 13.144406 9.009732 10.158718 10 C 7.206049 5.845271 6.167897 4.057591 2.080651 11 C 6.591851 4.021890 5.238933 3.800822 1.344810 12 C 4.083770 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712792 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521315 4.976121 5.916612 18 C 2.540814 6.345489 8.773194 4.072117 5.333785 19 C 8.183771 11.568645 12.244535 7.975553 9.159442 20 C 3.979953 7.629225 9.471604 4.749107 6.043868 21 C 4.695789 8.720682 10.828832 6.073226 7.042179 22 C 6.069738 9.945694 11.625133 6.959506 7.950892 23 C 6.759701 10.211071 11.205365 6.762098 7.992359 24 C 6.292597 9.302080 9.900034 5.603869 7.127854 25 C 4.977782 7.982734 8.962373 4.465702 6.104535 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342558 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146141 30 C 6.920197 2.342378 3.607361 4.795110 4.708990 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991431 6.920443 6.814194 4.782422 3.122707 33 H 6.776750 3.415748 5.039152 4.289002 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241669 10.601077 6.039941 6.840437 37 H 4.419719 8.732391 11.359601 6.576963 7.296788 38 H 6.766782 10.808861 12.674540 7.981877 8.802075 39 H 7.118224 9.741439 9.737800 5.790583 7.452495 40 H 4.921523 7.361540 7.951050 3.614017 5.602455 41 H 6.555861 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115124 43 H 7.361160 2.554501 4.507395 5.764526 5.439582 44 H 4.149047 2.310303 6.145747 3.358953 2.072496 45 H 3.492321 3.839084 6.765770 2.721350 2.042557 46 H 4.205338 4.649288 5.472433 2.619522 5.173624 47 H 3.462979 4.387732 6.570564 3.938628 5.954221 48 H 4.608690 3.469748 4.877634 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424530 0.000000 9 N 9.170164 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941735 0.000000 11 C 2.201628 1.321097 5.659483 11.329781 2.085210 12 C 2.430540 3.599550 3.369458 10.036986 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733293 6.923215 3.169514 10.357368 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031608 2.305366 7.756216 7.336377 18 C 5.232959 7.358979 1.377499 6.858757 6.538023 19 C 8.236730 10.379945 6.482612 1.162374 9.093423 20 C 5.620828 7.858184 2.461103 5.390008 6.842565 21 C 6.536819 8.789879 3.730627 4.829831 7.715240 22 C 7.260532 9.511153 4.874977 3.508204 8.330749 23 C 7.182151 9.390761 5.085882 2.591265 8.158190 24 C 6.356290 8.521709 4.248216 3.509324 7.333437 25 C 5.523133 7.716519 2.867580 4.831462 6.634453 26 C 4.024334 4.365369 4.423073 11.339428 4.652796 27 C 4.398174 4.471401 5.180076 11.507103 4.775492 28 C 5.483722 5.047998 6.529369 12.820882 5.623632 29 C 6.175316 5.506982 7.203679 13.910731 6.298107 30 C 5.915779 5.416888 6.684519 13.782174 6.205056 31 C 4.908992 4.866019 5.359352 12.562632 5.432097 32 H 2.100039 2.150098 6.347625 9.643251 1.081838 33 H 3.230380 2.148552 6.153835 12.274431 3.145358 34 H 3.243613 5.022895 1.912373 8.158646 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921490 3.349247 7.712522 8.190133 37 H 6.907899 9.116503 4.071843 5.633649 8.111492 38 H 8.093444 10.325545 5.833745 3.490123 9.132540 39 H 6.614096 8.664865 4.888203 3.492588 7.469748 40 H 5.108794 7.194975 2.520200 5.646024 6.196353 41 H 4.187988 4.537496 4.923209 10.699307 4.577850 42 H 7.122981 6.232865 8.277094 14.912505 7.123500 43 H 6.712341 6.088899 7.445593 14.694861 6.974676 44 H 3.258280 3.957382 4.081750 10.967675 4.116033 45 H 2.516949 4.185358 2.759490 9.211185 3.746535 46 H 5.632343 6.953064 2.986136 9.629657 6.658036 47 H 6.632447 7.913466 3.468440 10.538481 7.736456 48 H 6.078356 6.931868 4.176265 11.318948 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782500 4.812230 3.912268 4.669654 18 C 6.666150 4.379545 4.264950 3.667700 4.343325 19 C 10.368304 8.960317 8.921259 8.914421 9.256573 20 C 7.381177 5.359470 5.277395 4.930074 5.474201 21 C 8.374790 6.405175 6.524086 6.142542 6.763531 22 C 9.253504 7.483950 7.589942 7.340132 7.878869 23 C 9.250476 7.671620 7.622055 7.537869 7.927694 24 C 8.360684 6.825206 6.589771 6.593714 6.867654 25 C 7.383540 5.626593 5.334355 5.232070 5.558023 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581826 2.532475 3.619810 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121826 5.094376 30 C 4.356187 4.392499 3.848308 4.420306 4.635637 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581290 4.861188 5.902141 34 H 4.384360 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740453 5.871527 4.948571 5.669221 37 H 8.621314 6.561094 6.817591 6.309311 7.040850 38 H 10.093638 8.347055 8.552870 8.271605 8.857407 39 H 8.606993 7.280599 6.930201 7.069578 7.210344 40 H 6.829439 5.136038 4.615327 4.607081 4.786760 41 H 4.007842 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058690 43 H 5.004196 5.073351 4.697584 5.095394 5.348917 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176447 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942047 3.762360 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757686 27 C 4.868815 7.231235 6.547115 10.517680 7.363233 28 C 6.123174 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541016 30 C 5.868765 8.213549 7.959215 12.722950 9.089298 31 C 4.527306 6.851782 6.606902 11.482583 7.761149 32 H 6.761402 7.935458 7.048821 8.888707 7.142675 33 H 5.722139 7.618945 7.213450 11.283109 8.076518 34 H 2.428648 4.176597 3.161358 7.096283 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939026 37 H 4.826110 2.738008 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661642 13.617500 9.866465 44 H 3.378934 5.135190 5.003135 9.874835 6.123335 45 H 2.552588 3.919484 3.531075 8.120773 4.475378 46 H 2.763942 4.792925 4.183516 8.565968 5.078980 47 H 2.689585 4.480680 4.392894 9.428877 5.578477 48 H 3.434301 5.703897 5.399619 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031551 9.072265 9.025008 7.915838 6.705361 27 C 8.696270 9.603527 9.356624 8.133951 7.049415 28 C 10.079055 10.986579 10.715478 9.471080 8.410989 29 C 10.840773 11.847946 11.703191 10.513529 9.372114 30 C 10.323613 11.430702 11.448780 10.353774 9.123400 31 C 8.969944 10.100832 10.180200 9.137474 7.875347 32 H 7.923954 8.372028 8.095480 7.325260 6.817673 33 H 9.097260 10.060744 10.115149 9.208492 8.151373 34 H 5.105017 5.998741 5.843245 4.725103 3.531868 35 H 6.800756 8.070037 8.397786 7.540985 6.166331 36 H 2.928447 4.248961 5.272057 5.286497 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040574 8.662396 7.387671 6.404446 42 H 11.918150 12.914315 12.740724 11.530527 10.411048 43 H 11.054321 12.213615 12.314744 11.265675 10.002679 44 H 7.090128 8.247337 8.556991 7.778498 6.542498 45 H 5.418975 6.518313 6.813463 6.092268 4.902050 46 H 6.434173 7.420878 7.299973 6.144542 4.914864 47 H 6.773758 7.929638 8.085248 7.122452 5.811277 48 H 7.826412 8.928563 8.928060 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623580 5.608460 6.429614 7.194189 7.206736 33 H 3.141604 3.657008 4.065592 4.061809 3.593030 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336197 9.142064 10.511750 11.159748 10.518159 38 H 10.051623 10.628402 12.013620 12.845566 12.382221 39 H 8.137905 8.171053 9.453997 10.589006 10.571230 40 H 5.884082 6.111618 7.450827 8.461108 8.304420 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733619 5.439416 5.222379 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187355 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012214 4.960234 0.000000 35 H 2.828394 7.117700 4.771788 3.478054 0.000000 36 H 7.849492 8.739707 8.543067 5.218979 5.204584 37 H 9.141225 8.386653 9.278431 5.634992 6.814607 38 H 11.036366 9.131536 10.904433 7.023333 8.939189 39 H 9.432244 7.372486 9.479976 5.012398 8.078928 40 H 7.115655 6.447283 7.558702 2.743542 5.623999 41 H 3.368800 5.267266 4.217349 3.169807 4.519809 42 H 3.389592 7.975376 4.828815 6.929638 6.059533 43 H 2.135645 7.996770 4.100768 6.553034 4.571490 44 H 2.804012 5.153284 2.682081 3.640361 2.559998 45 H 4.103362 4.595579 3.788892 2.553410 3.023854 46 H 4.246713 7.401171 6.238254 2.643507 3.062083 47 H 4.425518 8.584370 6.822382 3.876358 2.513193 48 H 3.063953 7.871544 5.722871 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305999 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301090 4.958710 4.304702 0.000000 40 H 4.762717 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804657 10.087205 7.322802 5.421526 42 H 11.087156 12.242914 13.917214 11.564567 9.479917 43 H 9.721109 11.165586 13.133857 11.535430 9.225523 44 H 6.026051 7.104781 9.056843 8.291875 6.097322 45 H 4.824822 5.524746 7.339096 6.661968 4.587012 46 H 5.804359 6.869492 8.445820 6.372177 4.036735 47 H 5.371372 6.958493 8.858200 7.542238 5.155828 48 H 6.700590 8.106205 9.917880 8.081841 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057783 4.762342 4.402296 47 H 4.891832 6.871891 5.983860 4.906835 4.821752 48 H 3.550200 5.130735 4.544282 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831318984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000038 0.000003 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000057 0.000000267 -0.000000093 2 9 0.000000275 0.000000809 0.000000499 3 9 -0.000000025 0.000000739 0.000000117 4 8 -0.000000071 0.000000088 0.000000074 5 7 0.000000609 -0.000000112 0.000000394 6 7 0.000000166 -0.000000239 0.000000489 7 7 0.000000558 -0.000000205 0.000000629 8 7 -0.000000067 -0.000000064 -0.000000134 9 7 -0.000000420 -0.000001718 -0.000000861 10 6 0.000000486 -0.000000421 0.000000556 11 6 0.000000350 0.000000180 0.000000682 12 6 0.000000173 0.000000194 0.000000390 13 6 0.000000014 0.000000137 0.000000133 14 6 -0.000000035 0.000000456 0.000000028 15 6 -0.000000249 0.000000611 -0.000000249 16 6 -0.000000211 0.000000209 -0.000000078 17 6 -0.000000110 -0.000000183 -0.000000086 18 6 -0.000000084 -0.000000249 -0.000000383 19 6 -0.000000407 -0.000001388 -0.000000799 20 6 -0.000000189 -0.000000580 -0.000000436 21 6 -0.000000171 -0.000000811 -0.000000309 22 6 -0.000000351 -0.000001052 -0.000000492 23 6 -0.000000250 -0.000001198 -0.000000696 24 6 -0.000000314 -0.000000926 -0.000000621 25 6 -0.000000309 -0.000000616 -0.000000515 26 6 0.000000063 0.000000560 0.000000199 27 6 -0.000000021 0.000000554 0.000000160 28 6 0.000000118 0.000000744 0.000000164 29 6 0.000000121 0.000001007 0.000000372 30 6 0.000000182 0.000001035 0.000000488 31 6 0.000000229 0.000000744 0.000000424 32 1 0.000000487 -0.000000626 0.000000548 33 1 0.000000542 0.000000275 0.000000761 34 1 -0.000000081 0.000000006 -0.000000237 35 1 0.000000044 0.000000584 0.000000144 36 1 -0.000000182 -0.000000228 -0.000000178 37 1 -0.000000138 -0.000000775 -0.000000287 38 1 -0.000000243 -0.000001267 -0.000000524 39 1 -0.000000411 -0.000000966 -0.000000750 40 1 -0.000000288 -0.000000468 -0.000000483 41 1 -0.000000053 0.000000344 -0.000000015 42 1 0.000000160 0.000001190 0.000000410 43 1 0.000000289 0.000001210 0.000000589 44 1 0.000000348 0.000000293 0.000000549 45 1 0.000000261 -0.000000082 0.000000259 46 1 -0.000000326 0.000000443 -0.000000357 47 1 -0.000000303 0.000000706 -0.000000310 48 1 -0.000000226 0.000000789 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001718 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000036 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= 7.28D-12 DEPred=-1.58D-11 R=-4.62D-01 Trust test=-4.62D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.67185350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -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 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.854482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975541 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366906 -0.039971 4 8 0 1.081472 8.427450 4.474814 5 7 0 1.112731 11.201111 5.092206 6 7 0 2.117571 10.929026 5.949314 7 7 0 2.699234 12.613268 4.557538 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764180 4.213629 11.972956 10 6 0 3.042220 11.800595 5.588992 11 6 0 1.476792 12.202163 4.271312 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341263 4.377541 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893217 5.807161 17 6 0 -2.183719 7.277527 8.049447 18 6 0 -0.864189 7.032602 7.768893 19 6 0 2.979995 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114990 6.362615 10.059540 22 6 0 0.815610 5.789130 10.909367 23 6 0 2.015263 5.284080 10.388635 24 6 0 2.268889 5.361915 9.013073 25 6 0 1.328599 5.934747 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292705 1.975276 28 6 0 1.296064 9.724348 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996885 11.854830 6.095003 33 1 0 0.828079 12.596889 3.501704 34 1 0 0.904310 7.985731 5.327961 35 1 0 -2.211719 8.974572 4.140776 36 1 0 -2.733752 7.069974 8.956135 37 1 0 -1.028789 6.770005 10.479512 38 1 0 0.624080 5.737020 11.975681 39 1 0 3.197520 4.971235 8.610947 40 1 0 1.519687 5.988976 7.105926 41 1 0 1.957301 8.680200 2.419938 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940587 11.085165 4.835914 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481166 6.499091 3.637255 47 1 0 -2.256677 6.513198 3.635049 48 1 0 -1.363556 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439568 3.884178 5.596079 2.841715 0.000000 6 N 5.924569 5.184268 6.195320 3.083105 1.348469 7 N 7.625228 5.329499 5.637039 4.488326 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684797 13.144407 9.009736 10.158731 10 C 7.206045 5.845276 6.167915 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800810 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521314 4.976122 5.916618 18 C 2.540814 6.345492 8.773194 4.072118 5.333791 19 C 8.183772 11.568651 12.244536 7.975556 9.159453 20 C 3.979954 7.629230 9.471604 4.749109 6.043877 21 C 4.695788 8.720698 10.828842 6.073239 7.042212 22 C 6.069737 9.945709 11.625142 6.959518 7.950923 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292599 9.302076 9.900025 5.603861 7.127841 25 C 4.977783 7.982728 8.962362 4.465692 6.104518 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032127 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991425 6.920448 6.814220 4.782425 3.122707 33 H 6.776759 3.415753 5.039124 4.288983 2.135163 34 H 4.102360 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840443 37 H 4.419718 8.732417 11.359619 6.576984 7.296840 38 H 6.766780 10.808882 12.674555 7.981893 8.802119 39 H 7.118226 9.741426 9.737782 5.790568 7.452465 40 H 4.921526 7.361523 7.951029 3.613992 5.602413 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149052 2.310302 6.145748 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462975 4.387732 6.570560 3.938629 5.954220 48 H 4.608688 3.469746 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170176 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286285 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357364 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020390 8.031612 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236742 10.379951 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390008 6.842568 21 C 6.536849 8.789912 3.730630 4.829831 7.715271 22 C 7.260562 9.511184 4.874979 3.508204 8.330780 23 C 7.182161 9.390766 5.085883 2.591264 8.158197 24 C 6.356276 8.521685 4.248214 3.509325 7.333415 25 C 5.523113 7.716491 2.867577 4.831462 6.634426 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471399 5.180076 11.507107 4.775505 28 C 5.483740 5.047999 6.529368 12.820885 5.623648 29 C 6.175332 5.506987 7.203679 13.910734 6.298123 30 C 5.915790 5.416894 6.684520 13.782179 6.205068 31 C 4.909001 4.866024 5.359353 12.562638 5.432106 32 H 2.100039 2.150098 6.347622 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243619 5.022887 1.912373 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921496 3.349247 7.712525 8.190132 37 H 6.907947 9.116559 4.071850 5.633648 8.111543 38 H 8.093487 10.325594 5.833748 3.490123 9.132586 39 H 6.614065 8.664818 4.888199 3.492589 7.469705 40 H 5.108748 7.194919 2.520194 5.646024 6.196298 41 H 4.188006 4.537490 4.923208 10.699310 4.577862 42 H 7.122998 6.232871 8.277093 14.912509 7.123517 43 H 6.712351 6.088908 7.445593 14.694867 6.974687 44 H 3.258277 3.957385 4.081756 10.967689 4.116032 45 H 2.516942 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953058 2.986135 9.629653 6.658038 47 H 6.632450 7.913462 3.468438 10.538474 7.736457 48 H 6.078365 6.931866 4.176264 11.318945 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912267 4.669650 18 C 6.666155 4.379553 4.264953 3.667700 4.343322 19 C 10.368312 8.960330 8.921264 8.914422 9.256570 20 C 7.381183 5.359481 5.277399 4.930074 5.474197 21 C 8.374824 6.405204 6.524102 6.142547 6.763524 22 C 9.253536 7.483978 7.589957 7.340135 7.878862 23 C 9.250484 7.671633 7.622061 7.537870 7.927690 24 C 8.360665 6.825201 6.589766 6.593712 6.867654 25 C 7.383518 5.626584 5.334347 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384351 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740460 5.871529 4.948571 5.669217 37 H 8.621370 6.561138 6.817616 6.309319 7.040841 38 H 10.093686 8.347092 8.552890 8.271611 8.857398 39 H 8.606954 7.280582 6.930188 7.069573 7.210347 40 H 6.829390 5.136009 4.615306 4.607074 4.786767 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959217 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935454 7.048818 8.888713 7.142675 33 H 5.722140 7.618957 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826116 2.738002 2.728279 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661645 13.617505 9.866468 44 H 3.378939 5.135199 5.003145 9.874849 6.123347 45 H 2.552588 3.919492 3.531085 8.120788 4.475391 46 H 2.763942 4.792921 4.183512 8.565963 5.078976 47 H 2.689584 4.480673 4.392888 9.428870 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025012 7.915831 6.705352 27 C 8.696282 9.603538 9.356627 8.133943 7.049405 28 C 10.079067 10.986589 10.715480 9.471072 8.410979 29 C 10.840785 11.847958 11.703193 10.513522 9.372104 30 C 10.323627 11.430715 11.448784 10.353768 9.123392 31 C 8.969959 10.100846 10.180205 9.137468 7.875339 32 H 7.923983 8.372057 8.095484 7.325235 6.817644 33 H 9.097295 10.060776 10.115157 9.208473 8.151352 34 H 5.105030 5.998752 5.843249 4.725098 3.531859 35 H 6.800761 8.070042 8.397788 7.540983 6.166328 36 H 2.928442 4.248958 5.272060 5.286504 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662397 7.387662 6.404436 42 H 11.918162 12.914327 12.740726 11.530519 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002672 44 H 7.090159 8.247366 8.557005 7.778495 6.542492 45 H 5.419008 6.518343 6.813477 6.092264 4.902042 46 H 6.434164 7.420869 7.299968 6.144542 4.914866 47 H 6.773742 7.929624 8.085241 7.122454 5.811281 48 H 7.826407 8.928558 8.928057 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429636 7.194209 7.206751 33 H 3.141588 3.656983 4.065567 4.061790 3.593020 34 H 3.193583 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336220 9.142084 10.511770 11.159770 10.518182 38 H 10.051642 10.628419 12.013637 12.845584 12.382240 39 H 8.137890 8.171036 9.453979 10.588990 10.571216 40 H 5.884061 6.111596 7.450806 8.461088 8.304401 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439412 5.222377 47 H 4.004459 4.723488 5.636188 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012215 4.960222 0.000000 35 H 2.828393 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739702 8.543081 5.218980 5.204583 37 H 9.141249 8.386702 9.278488 5.635011 6.814617 38 H 11.036386 9.131582 10.904481 7.023348 8.939196 39 H 9.432230 7.372439 9.479938 5.012385 8.078923 40 H 7.115636 6.447226 7.558654 2.743516 5.623992 41 H 3.368800 5.267284 4.217323 3.169807 4.519809 42 H 3.389592 7.975398 4.828798 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595574 3.788897 2.553411 3.023850 46 H 4.246711 7.401176 6.238240 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063951 7.871553 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305983 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804676 10.087221 7.322784 5.421501 42 H 11.087156 12.242935 13.917232 11.564551 9.479897 43 H 9.721110 11.165610 13.133877 11.535416 9.225506 44 H 6.026061 7.104827 9.056882 8.291860 6.097298 45 H 4.824829 5.524795 7.339136 6.661953 4.586984 46 H 5.804355 6.869481 8.445808 6.372180 4.036745 47 H 5.371364 6.958472 8.858181 7.542246 5.155843 48 H 6.700586 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828898433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000031 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000095 0.000000178 0.000000056 2 9 0.000000226 0.000000821 0.000000477 3 9 -0.000000025 0.000000753 0.000000115 4 8 0.000000017 0.000000093 -0.000000144 5 7 0.000000123 0.000000043 0.000000500 6 7 0.000000504 -0.000000459 0.000000394 7 7 0.000000468 -0.000000160 0.000000790 8 7 -0.000000067 -0.000000167 -0.000000153 9 7 -0.000000466 -0.000001647 -0.000000922 10 6 0.000000452 -0.000000312 0.000000486 11 6 0.000000648 0.000000019 0.000000634 12 6 0.000000293 0.000000068 0.000000336 13 6 0.000000103 0.000000402 0.000000147 14 6 -0.000000034 0.000000409 -0.000000048 15 6 -0.000000237 0.000000601 -0.000000196 16 6 -0.000000138 0.000000213 -0.000000111 17 6 -0.000000048 -0.000000114 -0.000000276 18 6 -0.000000254 -0.000000271 -0.000000076 19 6 -0.000000176 -0.000001602 -0.000000583 20 6 -0.000000231 -0.000000553 -0.000000361 21 6 -0.000000204 -0.000000763 -0.000000528 22 6 -0.000000313 -0.000001030 -0.000000496 23 6 -0.000000440 -0.000001079 -0.000000664 24 6 -0.000000355 -0.000000925 -0.000000802 25 6 -0.000000350 -0.000000633 -0.000000493 26 6 0.000000100 0.000000528 0.000000247 27 6 0.000000092 0.000000508 0.000000065 28 6 -0.000000006 0.000000788 0.000000206 29 6 0.000000165 0.000000999 0.000000391 30 6 0.000000252 0.000001011 0.000000427 31 6 0.000000107 0.000000861 0.000000335 32 1 0.000000454 -0.000000626 0.000000524 33 1 0.000000487 0.000000307 0.000000755 34 1 -0.000000086 -0.000000119 0.000000008 35 1 0.000000008 0.000000611 0.000000147 36 1 -0.000000056 -0.000000224 -0.000000244 37 1 -0.000000083 -0.000000731 -0.000000294 38 1 -0.000000194 -0.000001244 -0.000000497 39 1 -0.000000388 -0.000001014 -0.000000713 40 1 -0.000000315 -0.000000486 -0.000000509 41 1 -0.000000051 0.000000340 0.000000003 42 1 0.000000161 0.000001179 0.000000447 43 1 0.000000282 0.000001208 0.000000608 44 1 0.000000317 0.000000294 0.000000479 45 1 0.000000217 -0.000000039 0.000000364 46 1 -0.000000310 0.000000456 -0.000000354 47 1 -0.000000334 0.000000690 -0.000000310 48 1 -0.000000221 0.000000821 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001647 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000046 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.68D-11 DEPred=-9.85D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.97797250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.446376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975530 6.693348 2 9 0 -1.999296 10.813147 2.800569 3 9 0 2.382605 9.366924 -0.039965 4 8 0 1.081472 8.427441 4.474811 5 7 0 1.112725 11.201106 5.092211 6 7 0 2.117577 10.929010 5.949303 7 7 0 2.699216 12.613280 4.557550 8 7 0 -0.488851 7.381080 6.490145 9 7 0 3.764182 4.213641 11.972959 10 6 0 3.042217 11.800591 5.588986 11 6 0 1.476772 12.202174 4.271330 12 6 0 -0.110677 10.433577 5.114466 13 6 0 -0.055619 9.193673 4.182002 14 6 0 -1.352210 8.341254 4.377535 15 6 0 -1.363535 7.116938 3.455187 16 6 0 -1.474794 7.893205 5.807154 17 6 0 -2.183720 7.277520 8.049442 18 6 0 -0.864190 7.032596 7.768888 19 6 0 2.979996 4.694083 11.262085 20 6 0 0.123379 6.438855 8.679760 21 6 0 -0.114972 6.362658 10.059543 22 6 0 0.815628 5.789176 10.909372 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268870 5.361877 9.013068 25 6 0 1.328580 5.934706 8.171801 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182927 9.292711 1.975279 28 6 0 1.296071 9.724360 0.662989 29 6 0 0.330581 10.509364 0.053114 30 6 0 -0.787955 10.870535 0.796549 31 6 0 -0.899099 10.438702 2.107760 32 1 0 3.996888 11.854823 6.094987 33 1 0 0.828048 12.596910 3.501736 34 1 0 0.904311 7.985722 5.327958 35 1 0 -2.211719 8.974563 4.140770 36 1 0 -2.733752 7.069967 8.956130 37 1 0 -1.028755 6.770082 10.479516 38 1 0 0.624114 5.737101 11.975691 39 1 0 3.197487 4.971166 8.610939 40 1 0 1.519654 5.988903 7.105914 41 1 0 1.957306 8.680206 2.419939 42 1 0 0.453416 10.828095 -0.975811 43 1 0 -1.575994 11.482674 0.371984 44 1 0 -0.940592 11.085152 4.835922 45 1 0 -0.253853 10.109002 6.146638 46 1 0 -0.481161 6.499086 3.637247 47 1 0 -2.256672 6.513191 3.635036 48 1 0 -1.363548 7.424949 2.406744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709837 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439566 3.884175 5.596075 2.841720 0.000000 6 N 5.924575 5.184264 6.195295 3.083097 1.348469 7 N 7.625225 5.329491 5.637040 4.488339 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371711 9 N 9.343262 12.684790 13.144407 9.009732 10.158719 10 C 7.206049 5.845269 6.167894 4.057591 2.080651 11 C 6.591849 4.021888 5.238935 3.800825 1.344810 12 C 4.083768 3.010826 5.824291 2.419702 1.444406 13 C 4.031163 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595720 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521315 4.976121 5.916611 18 C 2.540814 6.345488 8.773195 4.072117 5.333785 19 C 8.183771 11.568645 12.244536 7.975553 9.159443 20 C 3.979953 7.629224 9.471605 4.749107 6.043868 21 C 4.695789 8.720678 10.828830 6.073223 7.042173 22 C 6.069738 9.945691 11.625131 6.959504 7.950887 23 C 6.759701 10.211070 11.205365 6.762098 7.992359 24 C 6.292597 9.302082 9.900037 5.603871 7.127859 25 C 4.977781 7.982736 8.962376 4.465705 6.104542 26 C 5.259927 2.372855 3.623704 2.356658 3.012483 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672516 29 C 7.833790 3.615124 2.350454 4.944658 5.146140 30 C 6.920196 2.342378 3.607361 4.795110 4.708989 31 C 5.599935 1.353007 4.065834 3.683852 3.679082 32 H 7.991432 6.920441 6.814190 4.782422 3.122707 33 H 6.776747 3.415746 5.039157 4.289005 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241668 10.601077 6.039941 6.840436 37 H 4.419720 8.732385 11.359597 6.576958 7.296778 38 H 6.766782 10.808857 12.674537 7.981873 8.802067 39 H 7.118224 9.741442 9.737805 5.790588 7.452505 40 H 4.921522 7.361544 7.951056 3.614025 5.602468 41 H 6.555861 4.510989 2.589129 2.247993 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115122 43 H 7.361160 2.554501 4.507395 5.764526 5.439581 44 H 4.149044 2.310304 6.145748 3.358953 2.072496 45 H 3.492320 3.839084 6.765770 2.721349 2.042557 46 H 4.205339 4.649289 5.472434 2.619521 5.173624 47 H 3.462981 4.387733 6.570564 3.938627 5.954221 48 H 4.608691 3.469749 4.877634 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424532 0.000000 9 N 9.170165 11.255060 7.627726 0.000000 10 C 1.320773 1.357193 5.728229 9.941738 0.000000 11 C 2.201628 1.321097 5.659484 11.329783 2.085210 12 C 2.430540 3.599550 3.369457 10.036985 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733293 6.923216 3.169514 10.357368 6.774980 16 C 4.705471 6.423627 1.304161 8.888376 5.976509 17 C 6.020392 8.031607 2.305366 7.756216 7.336378 18 C 5.232960 7.358980 1.377499 6.858757 6.538025 19 C 8.236732 10.379948 6.482612 1.162374 9.093426 20 C 5.620829 7.858185 2.461103 5.390008 6.842567 21 C 6.536813 8.789873 3.730626 4.829832 7.715235 22 C 7.260527 9.511148 4.874976 3.508204 8.330745 23 C 7.182153 9.390764 5.085882 2.591265 8.158193 24 C 6.356298 8.521719 4.248217 3.509325 7.333447 25 C 5.523141 7.716528 2.867580 4.831462 6.634462 26 C 4.024332 4.365369 4.423073 11.339429 4.652794 27 C 4.398171 4.471402 5.180076 11.507104 4.775490 28 C 5.483718 5.047997 6.529369 12.820882 5.623629 29 C 6.175313 5.506980 7.203679 13.910731 6.298104 30 C 5.915776 5.416885 6.684519 13.782175 6.205052 31 C 4.908991 4.866018 5.359352 12.562632 5.432094 32 H 2.100039 2.150098 6.347628 9.643255 1.081838 33 H 3.230380 2.148552 6.153835 12.274432 3.145358 34 H 3.243614 5.022898 1.912373 8.158646 4.380868 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889747 8.921489 3.349247 7.712522 8.190133 37 H 6.907889 9.116492 4.071842 5.633650 8.111481 38 H 8.093436 10.325536 5.833744 3.490124 9.132532 39 H 6.614108 8.664880 4.888204 3.492588 7.469763 40 H 5.108808 7.194991 2.520202 5.646025 6.196369 41 H 4.187985 4.537498 4.923209 10.699308 4.577849 42 H 7.122978 6.232863 8.277094 14.912506 7.123496 43 H 6.712339 6.088896 7.445592 14.694861 6.974672 44 H 3.258281 3.957381 4.081748 10.967673 4.116033 45 H 2.516949 4.185358 2.759489 9.211184 3.746535 46 H 5.632342 6.953066 2.986135 9.629657 6.658036 47 H 6.632447 7.913466 3.468440 10.538481 7.736456 48 H 6.078355 6.931868 4.176264 11.318948 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881586 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965488 2.519205 1.503191 2.479258 17 C 7.205938 4.782497 4.812229 3.912268 4.669655 18 C 6.666149 4.379544 4.264949 3.667700 4.343326 19 C 10.368306 8.960317 8.921259 8.914421 9.256574 20 C 7.381177 5.359469 5.277395 4.930073 5.474201 21 C 8.374784 6.405169 6.524083 6.142541 6.763532 22 C 9.253499 7.483945 7.589940 7.340131 7.878870 23 C 9.250477 7.671619 7.622055 7.537869 7.927694 24 C 8.360691 6.825209 6.589773 6.593715 6.867652 25 C 7.383548 5.626597 5.334357 5.232070 5.558022 26 C 3.298783 2.514297 1.523581 2.534667 2.995186 27 C 3.717952 3.581826 2.532475 3.619810 3.661773 28 C 4.380906 4.722031 3.806855 4.766994 4.654946 29 C 4.687505 5.081115 4.350621 5.121826 5.094377 30 C 4.356186 4.392499 3.848308 4.420306 4.635638 31 C 3.665465 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581292 4.861188 5.902143 34 H 4.384363 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124987 5.740450 5.871527 4.948572 5.669222 37 H 8.621303 6.561084 6.817586 6.309309 7.040852 38 H 10.093630 8.347048 8.552866 8.271604 8.857409 39 H 8.607005 7.280605 6.930205 7.069579 7.210342 40 H 6.829453 5.136046 4.615333 4.607082 4.786758 41 H 4.007845 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058691 43 H 5.004195 5.073351 4.697584 5.095394 5.348918 44 H 2.722159 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174656 46 H 6.063067 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862250 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719587 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157666 3.762230 2.485144 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757685 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123174 8.523829 7.899754 11.852432 8.742904 29 C 6.573632 8.983751 8.546844 12.902632 9.541016 30 C 5.868765 8.213548 7.959215 12.722951 9.089298 31 C 4.527306 6.851782 6.606901 11.482583 7.761148 32 H 6.761403 7.935459 7.048822 8.888711 7.142677 33 H 5.722139 7.618942 7.213448 11.283110 8.076517 34 H 2.428648 4.176597 3.161358 7.096283 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699554 36 H 3.489806 1.080600 2.214994 6.603724 2.939026 37 H 4.826109 2.738010 2.728278 4.581733 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033083 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774737 8.661642 13.617500 9.866464 44 H 3.378933 5.135186 5.003132 9.874834 6.123332 45 H 2.552588 3.919482 3.531073 8.120772 4.475376 46 H 2.763942 4.792926 4.183516 8.565968 5.078980 47 H 2.689586 4.480681 4.392895 9.428878 5.578478 48 H 3.434301 5.703898 5.399619 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427029 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072262 9.025008 7.915840 6.705363 27 C 8.696268 9.603525 9.356625 8.133954 7.049418 28 C 10.079053 10.986577 10.715478 9.471083 8.410992 29 C 10.840770 11.847944 11.703191 10.513532 9.372116 30 C 10.323610 11.430699 11.448780 10.353776 9.123402 31 C 8.969941 10.100830 10.180200 9.137476 7.875349 32 H 7.923950 8.372025 8.095483 7.325271 6.817684 33 H 9.097253 10.060739 10.115150 9.208498 8.151380 34 H 5.105015 5.998739 5.843245 4.725106 3.531871 35 H 6.800754 8.070036 8.397786 7.540985 6.166332 36 H 2.928449 4.248962 5.272056 5.286496 4.290283 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247964 9.040572 8.662396 7.387674 6.404450 42 H 11.918147 12.914313 12.740724 11.530530 10.411050 43 H 11.054318 12.213612 12.314744 11.265676 10.002682 44 H 7.090121 8.247331 8.556989 7.778500 6.542501 45 H 5.418968 6.518307 6.813461 6.092270 4.902053 46 H 6.434174 7.420879 7.299973 6.144540 4.914862 47 H 6.773761 7.929641 8.085248 7.122450 5.811275 48 H 7.826412 8.928563 8.928059 7.816281 6.534849 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623578 5.608457 6.429610 7.194184 7.206732 33 H 3.141607 3.657012 4.065596 4.061812 3.593031 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336192 9.142059 10.511745 11.159744 10.518154 38 H 10.051619 10.628399 12.013616 12.845562 12.382217 39 H 8.137909 8.171058 9.454001 10.589010 10.571234 40 H 5.884088 6.111624 7.450833 8.461113 8.304425 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439417 5.222380 47 H 4.004460 4.723491 5.636192 5.957637 5.403757 48 H 2.662979 3.187355 3.924481 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471017 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012216 4.960237 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739708 8.543063 5.218979 5.204584 37 H 9.141219 8.386643 9.278419 5.634988 6.814605 38 H 11.036362 9.131528 10.904424 7.023330 8.939188 39 H 9.432248 7.372503 9.479987 5.012402 8.078929 40 H 7.115660 6.447301 7.558715 2.743549 5.624000 41 H 3.368800 5.267264 4.217355 3.169807 4.519809 42 H 3.389592 7.975371 4.828818 6.929639 6.059533 43 H 2.135645 7.996766 4.100767 6.553034 4.571490 44 H 2.804013 5.153285 2.682080 3.640361 2.559997 45 H 4.103362 4.595580 3.788891 2.553409 3.023855 46 H 4.246714 7.401171 6.238257 2.643506 3.062083 47 H 4.425519 8.584370 6.822383 3.876358 2.513193 48 H 3.063954 7.871543 5.722873 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306003 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301088 4.958710 4.304702 0.000000 40 H 4.762715 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804653 10.087202 7.322807 5.421532 42 H 11.087156 12.242909 13.917211 11.564572 9.479922 43 H 9.721108 11.165581 13.133853 11.535434 9.225528 44 H 6.026047 7.104770 9.056834 8.291880 6.097329 45 H 4.824819 5.524735 7.339087 6.661973 4.587020 46 H 5.804360 6.869494 8.445822 6.372174 4.036731 47 H 5.371373 6.958498 8.858204 7.542235 5.155823 48 H 6.700591 8.106206 9.917881 8.081839 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982105 4.526422 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490737 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871891 5.983861 4.906834 4.821752 48 H 3.550199 5.130735 4.544283 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831192608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000037 0.000003 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2279 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000047 0.000000279 -0.000000119 2 9 0.000000288 0.000000807 0.000000490 3 9 -0.000000010 0.000000736 0.000000103 4 8 -0.000000088 0.000000086 0.000000098 5 7 0.000000634 -0.000000132 0.000000445 6 7 0.000000144 -0.000000197 0.000000432 7 7 0.000000619 -0.000000158 0.000000615 8 7 -0.000000165 -0.000000003 -0.000000217 9 7 -0.000000429 -0.000001712 -0.000000870 10 6 0.000000460 -0.000000474 0.000000601 11 6 0.000000299 0.000000131 0.000000684 12 6 0.000000187 0.000000198 0.000000397 13 6 0.000000012 0.000000153 0.000000109 14 6 -0.000000066 0.000000451 0.000000062 15 6 -0.000000242 0.000000614 -0.000000252 16 6 -0.000000101 0.000000169 -0.000000028 17 6 -0.000000169 -0.000000176 -0.000000043 18 6 -0.000000021 -0.000000241 -0.000000476 19 6 -0.000000497 -0.000001334 -0.000000880 20 6 -0.000000170 -0.000000597 -0.000000415 21 6 -0.000000155 -0.000000828 -0.000000265 22 6 -0.000000249 -0.000001101 -0.000000516 23 6 -0.000000251 -0.000001196 -0.000000695 24 6 -0.000000325 -0.000000932 -0.000000517 25 6 -0.000000270 -0.000000633 -0.000000510 26 6 0.000000066 0.000000564 0.000000179 27 6 -0.000000062 0.000000564 0.000000194 28 6 0.000000130 0.000000730 0.000000181 29 6 0.000000115 0.000001018 0.000000352 30 6 0.000000157 0.000001040 0.000000511 31 6 0.000000262 0.000000716 0.000000448 32 1 0.000000492 -0.000000618 0.000000545 33 1 0.000000537 0.000000286 0.000000744 34 1 -0.000000069 0.000000010 -0.000000249 35 1 0.000000055 0.000000572 0.000000145 36 1 -0.000000199 -0.000000236 -0.000000148 37 1 -0.000000154 -0.000000771 -0.000000287 38 1 -0.000000247 -0.000001268 -0.000000543 39 1 -0.000000426 -0.000000955 -0.000000744 40 1 -0.000000292 -0.000000462 -0.000000484 41 1 -0.000000054 0.000000347 -0.000000022 42 1 0.000000162 0.000001191 0.000000400 43 1 0.000000288 0.000001213 0.000000583 44 1 0.000000355 0.000000290 0.000000556 45 1 0.000000266 -0.000000070 0.000000239 46 1 -0.000000336 0.000000446 -0.000000362 47 1 -0.000000301 0.000000704 -0.000000315 48 1 -0.000000227 0.000000781 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001712 RMS 0.000000511 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 0.000000045 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= 1.27D-11 DEPred=-1.45D-11 R=-8.80D-01 Trust test=-8.80D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.86303280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00001 -0.00001 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 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0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.420324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975542 6.693355 2 9 0 -1.999297 10.813150 2.800567 3 9 0 2.382596 9.366906 -0.039971 4 8 0 1.081472 8.427450 4.474814 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117570 10.929026 5.949315 7 7 0 2.699234 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764180 4.213628 11.972956 10 6 0 3.042219 11.800596 5.588994 11 6 0 1.476792 12.202163 4.271312 12 6 0 -0.110676 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352210 8.341263 4.377541 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893217 5.807160 17 6 0 -2.183718 7.277527 8.049447 18 6 0 -0.864188 7.032603 7.768892 19 6 0 2.979995 4.694073 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362616 10.059540 22 6 0 0.815611 5.789131 10.909367 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268889 5.361913 9.013073 25 6 0 1.328599 5.934745 8.171808 26 6 0 0.066464 9.647614 2.732747 27 6 0 1.182922 9.292705 1.975276 28 6 0 1.296064 9.724348 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870527 0.796544 31 6 0 -0.899101 10.438700 2.107756 32 1 0 3.996884 11.854832 6.095005 33 1 0 0.828079 12.596889 3.501703 34 1 0 0.904310 7.985732 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069975 8.956135 37 1 0 -1.028788 6.770008 10.479512 38 1 0 0.624082 5.737022 11.975681 39 1 0 3.197519 4.971232 8.610946 40 1 0 1.519687 5.988973 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482665 0.371977 44 1 0 -0.940588 11.085165 4.835914 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481165 6.499091 3.637255 47 1 0 -2.256676 6.513198 3.635049 48 1 0 -1.363555 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636072 4.240967 4.791533 0.000000 5 N 5.439567 3.884178 5.596079 2.841715 0.000000 6 N 5.924568 5.184268 6.195321 3.083105 1.348469 7 N 7.625227 5.329500 5.637039 4.488326 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684797 13.144408 9.009736 10.158731 10 C 7.206044 5.845276 6.167916 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800809 1.344810 12 C 4.083771 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568652 12.244536 7.975557 9.159454 20 C 3.979953 7.629229 9.471604 4.749109 6.043877 21 C 4.695788 8.720697 10.828842 6.073238 7.042211 22 C 6.069737 9.945708 11.625142 6.959517 7.950923 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292599 9.302076 9.900025 5.603862 7.127842 25 C 4.977783 7.982728 8.962363 4.465692 6.104519 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587693 4.076046 1.342557 4.032127 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599935 1.353007 4.065834 3.683851 3.679086 32 H 7.991424 6.920448 6.814222 4.782425 3.122707 33 H 6.776759 3.415753 5.039123 4.288982 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732416 11.359619 6.576983 7.296838 38 H 6.766780 10.808881 12.674554 7.981893 8.802118 39 H 7.118226 9.741427 9.737783 5.790569 7.452467 40 H 4.921526 7.361524 7.951029 3.613993 5.602415 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867517 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149051 2.310302 6.145748 3.358953 2.072497 45 H 3.492321 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570560 3.938629 5.954220 48 H 4.608688 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170177 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430539 3.599551 3.369463 10.037000 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020389 8.031611 2.305366 7.756216 7.336375 18 C 5.232959 7.358981 1.377499 6.858758 6.538023 19 C 8.236742 10.379951 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390008 6.842567 21 C 6.536847 8.789910 3.730630 4.829831 7.715269 22 C 7.260561 9.511183 4.874979 3.508204 8.330778 23 C 7.182162 9.390766 5.085883 2.591265 8.158197 24 C 6.356277 8.521686 4.248215 3.509325 7.333416 25 C 5.523115 7.716492 2.867577 4.831462 6.634427 26 C 4.024346 4.365369 4.423074 11.339434 4.652805 27 C 4.398192 4.471400 5.180075 11.507107 4.775506 28 C 5.483741 5.047999 6.529368 12.820885 5.623649 29 C 6.175333 5.506988 7.203679 13.910735 6.298124 30 C 5.915791 5.416895 6.684520 13.782180 6.205069 31 C 4.909002 4.866024 5.359353 12.562638 5.432106 32 H 2.100039 2.150098 6.347622 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243619 5.022887 1.912373 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889743 8.921495 3.349247 7.712525 8.190131 37 H 6.907944 9.116557 4.071850 5.633648 8.111540 38 H 8.093486 10.325592 5.833748 3.490123 9.132584 39 H 6.614067 8.664821 4.888200 3.492589 7.469707 40 H 5.108751 7.194921 2.520195 5.646024 6.196301 41 H 4.188008 4.537490 4.923208 10.699310 4.577863 42 H 7.122999 6.232872 8.277093 14.912509 7.123518 43 H 6.712351 6.088908 7.445593 14.694867 6.974688 44 H 3.258277 3.957385 4.081756 10.967690 4.116032 45 H 2.516942 4.185358 2.759495 9.211201 3.746531 46 H 5.632351 6.953058 2.986134 9.629653 6.658038 47 H 6.632450 7.913462 3.468437 10.538473 7.736457 48 H 6.078365 6.931866 4.176264 11.318945 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782506 4.812232 3.912267 4.669650 18 C 6.666154 4.379553 4.264953 3.667700 4.343322 19 C 10.368313 8.960331 8.921264 8.914422 9.256570 20 C 7.381183 5.359481 5.277399 4.930074 5.474197 21 C 8.374823 6.405204 6.524102 6.142546 6.763524 22 C 9.253535 7.483978 7.589956 7.340135 7.878862 23 C 9.250484 7.671633 7.622061 7.537870 7.927690 24 C 8.360666 6.825202 6.589766 6.593712 6.867653 25 C 7.383519 5.626585 5.334347 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581828 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123535 3.614604 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856943 3.581279 4.861184 5.902130 34 H 4.384351 2.658529 1.921932 2.474184 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621368 6.561137 6.817615 6.309319 7.040842 38 H 10.093685 8.347092 8.552889 8.271611 8.857398 39 H 8.606956 7.280583 6.930189 7.069573 7.210346 40 H 6.829392 5.136011 4.615307 4.607075 4.786766 41 H 4.007829 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073350 4.697584 5.095393 5.348915 44 H 2.722166 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284736 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852434 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482588 7.761152 32 H 6.761397 7.935452 7.048817 8.888713 7.142674 33 H 5.722140 7.618957 7.213456 11.283117 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752879 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617506 9.866468 44 H 3.378938 5.135199 5.003145 9.874850 6.123347 45 H 2.552588 3.919491 3.531084 8.120789 4.475391 46 H 2.763942 4.792921 4.183512 8.565963 5.078975 47 H 2.689584 4.480674 4.392888 9.428870 5.578470 48 H 3.434301 5.703894 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072278 9.025012 7.915832 6.705353 27 C 8.696282 9.603538 9.356627 8.133943 7.049406 28 C 10.079067 10.986589 10.715480 9.471072 8.410980 29 C 10.840785 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969959 10.100846 10.180205 9.137468 7.875340 32 H 7.923981 8.372055 8.095484 7.325236 6.817645 33 H 9.097294 10.060776 10.115157 9.208474 8.151353 34 H 5.105029 5.998752 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272060 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040584 8.662397 7.387662 6.404436 42 H 11.918162 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002672 44 H 7.090158 8.247365 8.557005 7.778496 6.542493 45 H 5.419007 6.518343 6.813477 6.092265 4.902043 46 H 6.434164 7.420869 7.299968 6.144541 4.914865 47 H 6.773743 7.929624 8.085240 7.122453 5.811281 48 H 7.826407 8.928558 8.928056 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608479 6.429637 7.194211 7.206752 33 H 3.141588 3.656982 4.065566 4.061790 3.593020 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336220 9.142083 10.511769 11.159769 10.518181 38 H 10.051641 10.628419 12.013636 12.845584 12.382240 39 H 8.137891 8.171037 9.453980 10.588991 10.571216 40 H 5.884062 6.111597 7.450807 8.461089 8.304402 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439412 5.222377 47 H 4.004459 4.723488 5.636188 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012216 4.960221 0.000000 35 H 2.828393 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739701 8.543081 5.218980 5.204583 37 H 9.141248 8.386699 9.278487 5.635010 6.814617 38 H 11.036386 9.131580 10.904480 7.023348 8.939196 39 H 9.432231 7.372441 9.479939 5.012386 8.078923 40 H 7.115637 6.447229 7.558656 2.743518 5.623992 41 H 3.368800 5.267286 4.217322 3.169807 4.519809 42 H 3.389592 7.975400 4.828797 6.929638 6.059532 43 H 2.135646 7.996785 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682091 3.640363 2.559999 45 H 4.103360 4.595574 3.788897 2.553411 3.023850 46 H 4.246711 7.401177 6.238239 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876356 2.513193 48 H 3.063951 7.871553 5.722858 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305983 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804675 10.087220 7.322785 5.421502 42 H 11.087156 12.242935 13.917232 11.564552 9.479898 43 H 9.721110 11.165610 13.133877 11.535417 9.225507 44 H 6.026060 7.104826 9.056881 8.291861 6.097300 45 H 4.824828 5.524793 7.339135 6.661954 4.586986 46 H 5.804355 6.869481 8.445808 6.372180 4.036744 47 H 5.371365 6.958473 8.858181 7.542245 5.155842 48 H 6.700587 8.106200 9.917874 8.081841 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828858697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000036 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3162 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2607 2515. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000124 0.000000190 0.000000015 2 9 0.000000238 0.000000818 0.000000463 3 9 -0.000000015 0.000000750 0.000000104 4 8 0.000000007 0.000000100 -0.000000156 5 7 0.000000167 0.000000096 0.000000516 6 7 0.000000471 -0.000000442 0.000000335 7 7 0.000000464 -0.000000086 0.000000715 8 7 -0.000000163 -0.000000138 -0.000000166 9 7 -0.000000421 -0.000001669 -0.000000884 10 6 0.000000444 -0.000000396 0.000000585 11 6 0.000000577 -0.000000080 0.000000646 12 6 0.000000333 0.000000071 0.000000343 13 6 0.000000102 0.000000447 0.000000136 14 6 -0.000000064 0.000000405 -0.000000012 15 6 -0.000000235 0.000000605 -0.000000197 16 6 -0.000000066 0.000000194 -0.000000101 17 6 -0.000000035 -0.000000110 -0.000000276 18 6 -0.000000184 -0.000000295 -0.000000075 19 6 -0.000000362 -0.000001496 -0.000000750 20 6 -0.000000246 -0.000000543 -0.000000377 21 6 -0.000000193 -0.000000777 -0.000000499 22 6 -0.000000190 -0.000001090 -0.000000530 23 6 -0.000000389 -0.000001109 -0.000000606 24 6 -0.000000380 -0.000000924 -0.000000696 25 6 -0.000000301 -0.000000658 -0.000000474 26 6 0.000000119 0.000000521 0.000000238 27 6 0.000000072 0.000000511 0.000000082 28 6 -0.000000007 0.000000777 0.000000231 29 6 0.000000167 0.000001006 0.000000370 30 6 0.000000232 0.000001015 0.000000442 31 6 0.000000107 0.000000856 0.000000353 32 1 0.000000476 -0.000000609 0.000000528 33 1 0.000000512 0.000000304 0.000000760 34 1 -0.000000077 -0.000000131 0.000000025 35 1 0.000000019 0.000000602 0.000000146 36 1 -0.000000062 -0.000000233 -0.000000217 37 1 -0.000000109 -0.000000731 -0.000000298 38 1 -0.000000214 -0.000001250 -0.000000528 39 1 -0.000000409 -0.000000985 -0.000000712 40 1 -0.000000318 -0.000000465 -0.000000517 41 1 -0.000000051 0.000000344 -0.000000004 42 1 0.000000162 0.000001177 0.000000443 43 1 0.000000282 0.000001208 0.000000605 44 1 0.000000321 0.000000285 0.000000478 45 1 0.000000211 -0.000000023 0.000000354 46 1 -0.000000312 0.000000456 -0.000000358 47 1 -0.000000335 0.000000685 -0.000000314 48 1 -0.000000221 0.000000817 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000031 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -1.32D-11 DEPred=-1.42D-11 R= 9.28D-01 Trust test= 9.28D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.52678293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 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0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.658870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382601 9.366916 -0.039967 4 8 0 1.081472 8.427445 4.474813 5 7 0 1.112728 11.201107 5.092209 6 7 0 2.117575 10.929016 5.949308 7 7 0 2.699224 12.613274 4.557545 8 7 0 -0.488850 7.381084 6.490148 9 7 0 3.764182 4.213637 11.972958 10 6 0 3.042219 11.800592 5.588989 11 6 0 1.476781 12.202168 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341258 4.377537 15 6 0 -1.363537 7.116941 3.455190 16 6 0 -1.474794 7.893210 5.807157 17 6 0 -2.183719 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694080 11.262084 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114980 6.362639 10.059541 22 6 0 0.815620 5.789157 10.909370 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268879 5.361894 9.013070 25 6 0 1.328588 5.934724 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296068 9.724355 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996887 11.854826 6.094995 33 1 0 0.828062 12.596900 3.501722 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974566 4.140773 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028770 6.770048 10.479514 38 1 0 0.624100 5.737066 11.975686 39 1 0 3.197502 4.971197 8.610942 40 1 0 1.519668 5.988935 7.105919 41 1 0 1.957304 8.680203 2.419939 42 1 0 0.453412 10.828088 -0.975814 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940590 11.085157 4.835919 45 1 0 -0.253853 10.109008 6.146636 46 1 0 -0.481163 6.499088 3.637250 47 1 0 -2.256674 6.513194 3.635041 48 1 0 -1.363552 7.424951 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439567 3.884176 5.596077 2.841718 0.000000 6 N 5.924572 5.184266 6.195306 3.083100 1.348469 7 N 7.625226 5.329495 5.637040 4.488333 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371711 9 N 9.343262 12.684792 13.144406 9.009733 10.158723 10 C 7.206047 5.845272 6.167903 4.057591 2.080651 11 C 6.591852 4.021891 5.238930 3.800818 1.344810 12 C 4.083770 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712792 3.807187 5.595718 2.955523 5.048973 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976121 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159446 20 C 3.979953 7.629226 9.471604 4.749107 6.043871 21 C 4.695788 8.720686 10.828835 6.073229 7.042189 22 C 6.069738 9.945698 11.625136 6.959509 7.950902 23 C 6.759701 10.211072 11.205365 6.762098 7.992362 24 C 6.292598 9.302079 9.900031 5.603866 7.127850 25 C 4.977782 7.982732 8.962369 4.465699 6.104530 26 C 5.259927 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833789 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599935 1.353007 4.065834 3.683852 3.679084 32 H 7.991429 6.920444 6.814204 4.782424 3.122707 33 H 6.776752 3.415749 5.039142 4.288995 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840438 37 H 4.419719 8.732399 11.359607 6.576969 7.296804 38 H 6.766781 10.808867 12.674544 7.981882 8.802088 39 H 7.118225 9.741435 9.737795 5.790578 7.452486 40 H 4.921524 7.361534 7.951044 3.614009 5.602443 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149047 2.310303 6.145748 3.358953 2.072496 45 H 3.492321 3.839083 6.765770 2.721349 2.042557 46 H 4.205338 4.649288 5.472431 2.619522 5.173624 47 H 3.462979 4.387733 6.570562 3.938628 5.954221 48 H 4.608690 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170168 11.255060 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329784 2.085210 12 C 2.430540 3.599550 3.369459 10.036990 3.469098 13 C 3.295080 4.407250 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722379 15 C 5.733296 6.923214 3.169513 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020391 8.031609 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236734 10.379947 6.482612 1.162374 9.093426 20 C 5.620830 7.858186 2.461103 5.390008 6.842566 21 C 6.536828 8.789889 3.730628 4.829831 7.715249 22 C 7.260541 9.511163 4.874977 3.508204 8.330759 23 C 7.182155 9.390763 5.085882 2.591265 8.158193 24 C 6.356287 8.521702 4.248216 3.509325 7.333431 25 C 5.523128 7.716510 2.867579 4.831462 6.634445 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398180 4.471401 5.180076 11.507105 4.775497 28 C 5.483728 5.047998 6.529368 12.820883 5.623638 29 C 6.175322 5.506984 7.203679 13.910732 6.298113 30 C 5.915783 5.416890 6.684519 13.782176 6.205060 31 C 4.908995 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347625 9.643255 1.081838 33 H 3.230380 2.148552 6.153835 12.274434 3.145358 34 H 3.243616 5.022893 1.912373 8.158647 4.380867 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921491 3.349247 7.712523 8.190132 37 H 6.907913 9.116520 4.071845 5.633649 8.111507 38 H 8.093457 10.325560 5.833746 3.490123 9.132554 39 H 6.614087 8.664851 4.888202 3.492588 7.469736 40 H 5.108781 7.194958 2.520198 5.646024 6.196337 41 H 4.187994 4.537495 4.923208 10.699308 4.577855 42 H 7.122987 6.232867 8.277094 14.912506 7.123506 43 H 6.712344 6.088901 7.445593 14.694863 6.974679 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632345 6.953062 2.986135 9.629656 6.658037 47 H 6.632448 7.913465 3.468439 10.538478 7.736457 48 H 6.078359 6.931867 4.176264 11.318947 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479257 17 C 7.205942 4.782501 4.812230 3.912268 4.669653 18 C 6.666151 4.379548 4.264951 3.667700 4.343324 19 C 10.368307 8.960322 8.921260 8.914421 9.256572 20 C 7.381179 5.359473 5.277396 4.930074 5.474200 21 C 8.374800 6.405184 6.524091 6.142543 6.763529 22 C 9.253514 7.483959 7.589947 7.340132 7.878866 23 C 9.250479 7.671624 7.622057 7.537870 7.927692 24 C 8.360678 6.825205 6.589769 6.593713 6.867653 25 C 7.383534 5.626591 5.334352 5.232069 5.558023 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384358 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621331 6.561107 6.817599 6.309313 7.040847 38 H 10.093653 8.347067 8.552876 8.271607 8.857404 39 H 8.606981 7.280594 6.930197 7.069576 7.210344 40 H 6.829424 5.136029 4.615320 4.607079 4.786762 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761401 7.935456 7.048820 8.888710 7.142675 33 H 5.722139 7.618948 7.213451 11.283111 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863313 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135192 5.003137 9.874840 6.123338 45 H 2.552588 3.919486 3.531078 8.120778 4.475382 46 H 2.763942 4.792924 4.183514 8.565966 5.078978 47 H 2.689585 4.480678 4.392892 9.428875 5.578475 48 H 3.434301 5.703897 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031555 9.072269 9.025010 7.915836 6.705358 27 C 8.696274 9.603530 9.356625 8.133948 7.049412 28 C 10.079059 10.986582 10.715478 9.471078 8.410986 29 C 10.840776 11.847949 11.703191 10.513527 9.372111 30 C 10.323617 11.430705 11.448781 10.353772 9.123397 31 C 8.969949 10.100836 10.180202 9.137472 7.875345 32 H 7.923963 8.372037 8.095482 7.325253 6.817665 33 H 9.097270 10.060754 10.115151 9.208486 8.151366 34 H 5.105021 5.998744 5.843246 4.725101 3.531865 35 H 6.800757 8.070039 8.397786 7.540984 6.166330 36 H 2.928446 4.248960 5.272058 5.286499 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247969 9.040577 8.662396 7.387668 6.404443 42 H 11.918153 12.914319 12.740724 11.530525 10.411045 43 H 11.054325 12.213619 12.314746 11.265673 10.002677 44 H 7.090137 8.247345 8.556995 7.778497 6.542496 45 H 5.418984 6.518322 6.813467 6.092266 4.902047 46 H 6.434170 7.420875 7.299971 6.144541 4.914864 47 H 6.773753 7.929633 8.085245 7.122452 5.811278 48 H 7.826410 8.928561 8.928058 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608467 6.429622 7.194196 7.206741 33 H 3.141598 3.656999 4.065583 4.061802 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336204 9.142070 10.511756 11.159755 10.518166 38 H 10.051629 10.628408 12.013625 12.845572 12.382227 39 H 8.137900 8.171048 9.453991 10.589001 10.571226 40 H 5.884076 6.111611 7.450821 8.461102 8.304414 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733617 5.439415 5.222379 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012216 4.960230 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739705 8.543071 5.218979 5.204583 37 H 9.141232 8.386668 9.278448 5.634997 6.814610 38 H 11.036372 9.131550 10.904448 7.023338 8.939192 39 H 9.432240 7.372473 9.479964 5.012393 8.078926 40 H 7.115649 6.447267 7.558687 2.743534 5.623997 41 H 3.368800 5.267273 4.217340 3.169807 4.519809 42 H 3.389592 7.975384 4.828809 6.929638 6.059532 43 H 2.135645 7.996775 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595577 3.788894 2.553410 3.023853 46 H 4.246713 7.401173 6.238249 2.643506 3.062083 47 H 4.425518 8.584371 6.822379 3.876357 2.513193 48 H 3.063952 7.871547 5.722866 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305994 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804663 10.087210 7.322796 5.421518 42 H 11.087156 12.242920 13.917220 11.564562 9.479911 43 H 9.721109 11.165593 13.133863 11.535426 9.225518 44 H 6.026053 7.104794 9.056854 8.291870 6.097315 45 H 4.824823 5.524761 7.339108 6.661963 4.587003 46 H 5.804358 6.869489 8.445816 6.372177 4.036737 47 H 5.371370 6.958487 8.858194 7.542240 5.155832 48 H 6.700589 8.106204 9.917878 8.081840 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891831 6.871889 5.983860 4.906835 4.821751 48 H 3.550199 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830651046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000021 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3462. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000009 0.000000234 -0.000000037 2 9 0.000000258 0.000000814 0.000000493 3 9 -0.000000022 0.000000743 0.000000114 4 8 -0.000000053 0.000000076 0.000000016 5 7 0.000000444 -0.000000094 0.000000427 6 7 0.000000300 -0.000000275 0.000000491 7 7 0.000000544 -0.000000207 0.000000673 8 7 -0.000000090 -0.000000029 -0.000000208 9 7 -0.000000410 -0.000001712 -0.000000857 10 6 0.000000445 -0.000000406 0.000000537 11 6 0.000000460 0.000000160 0.000000662 12 6 0.000000212 0.000000130 0.000000381 13 6 0.000000047 0.000000216 0.000000151 14 6 -0.000000045 0.000000444 0.000000018 15 6 -0.000000245 0.000000605 -0.000000246 16 6 -0.000000101 0.000000192 -0.000000076 17 6 -0.000000152 -0.000000142 -0.000000117 18 6 -0.000000164 -0.000000268 -0.000000332 19 6 -0.000000568 -0.000001314 -0.000000946 20 6 -0.000000200 -0.000000579 -0.000000399 21 6 -0.000000169 -0.000000826 -0.000000284 22 6 -0.000000167 -0.000001131 -0.000000553 23 6 -0.000000245 -0.000001200 -0.000000614 24 6 -0.000000339 -0.000000932 -0.000000485 25 6 -0.000000225 -0.000000655 -0.000000514 26 6 0.000000074 0.000000555 0.000000208 27 6 0.000000006 0.000000543 0.000000135 28 6 0.000000081 0.000000755 0.000000181 29 6 0.000000126 0.000001008 0.000000374 30 6 0.000000205 0.000001025 0.000000469 31 6 0.000000210 0.000000773 0.000000403 32 1 0.000000464 -0.000000623 0.000000538 33 1 0.000000515 0.000000286 0.000000737 34 1 -0.000000090 -0.000000009 -0.000000183 35 1 0.000000037 0.000000591 0.000000145 36 1 -0.000000142 -0.000000231 -0.000000186 37 1 -0.000000145 -0.000000763 -0.000000297 38 1 -0.000000251 -0.000001263 -0.000000554 39 1 -0.000000430 -0.000000951 -0.000000744 40 1 -0.000000302 -0.000000454 -0.000000505 41 1 -0.000000051 0.000000345 -0.000000010 42 1 0.000000161 0.000001184 0.000000420 43 1 0.000000286 0.000001210 0.000000595 44 1 0.000000341 0.000000299 0.000000521 45 1 0.000000244 -0.000000060 0.000000292 46 1 -0.000000323 0.000000448 -0.000000357 47 1 -0.000000312 0.000000701 -0.000000311 48 1 -0.000000225 0.000000792 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001712 RMS 0.000000508 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 0.000000035 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 3.59D-11 DEPred=-4.66D-12 R=-7.71D+00 Trust test=-7.71D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.53315150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. 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 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 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0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 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=-9.680767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975545 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366901 -0.039972 4 8 0 1.081472 8.427452 4.474815 5 7 0 1.112732 11.201112 5.092205 6 7 0 2.117569 10.929030 5.949317 7 7 0 2.699239 12.613264 4.557535 8 7 0 -0.488849 7.381093 6.490153 9 7 0 3.764180 4.213625 11.972954 10 6 0 3.042220 11.800596 5.588994 11 6 0 1.476797 12.202160 4.271307 12 6 0 -0.110676 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363540 7.116946 3.455198 16 6 0 -1.474793 7.893220 5.807162 17 6 0 -2.183718 7.277529 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979995 4.694071 11.262082 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114995 6.362604 10.059540 22 6 0 0.815605 5.789118 10.909366 23 6 0 2.015263 5.284079 10.388634 24 6 0 2.268894 5.361924 9.013074 25 6 0 1.328604 5.934757 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724345 0.662983 29 6 0 0.330572 10.509347 0.053107 30 6 0 -0.787961 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996885 11.854833 6.095007 33 1 0 0.828086 12.596883 3.501695 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211719 8.974574 4.140778 36 1 0 -2.733751 7.069977 8.956136 37 1 0 -1.028798 6.769985 10.479511 38 1 0 0.624072 5.736999 11.975679 39 1 0 3.197528 4.971253 8.610948 40 1 0 1.519696 5.988995 7.105928 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453405 10.828072 -0.975821 43 1 0 -1.576000 11.482663 0.371976 44 1 0 -0.940587 11.085168 4.835913 45 1 0 -0.253853 10.109020 6.146633 46 1 0 -0.481166 6.499093 3.637257 47 1 0 -2.256677 6.513200 3.635052 48 1 0 -1.363557 7.424953 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195326 3.083107 1.348469 7 N 7.625229 5.329501 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144407 9.009736 10.158733 10 C 7.206044 5.845278 6.167920 4.057590 2.080651 11 C 6.591857 4.021896 5.238920 3.800805 1.344810 12 C 4.083772 3.010824 5.824293 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712790 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159456 20 C 3.979954 7.629231 9.471604 4.749109 6.043879 21 C 4.695788 8.720703 10.828845 6.073242 7.042222 22 C 6.069737 9.945713 11.625144 6.959521 7.950933 23 C 6.759702 10.211078 11.205364 6.762101 7.992372 24 C 6.292599 9.302074 9.900021 5.603858 7.127836 25 C 4.977784 7.982725 8.962358 4.465688 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655434 28 C 7.587693 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683852 3.679087 32 H 7.991423 6.920450 6.814228 4.782426 3.122707 33 H 6.776762 3.415754 5.039115 4.288977 2.135163 34 H 4.102360 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448122 7.241672 10.601076 6.039942 6.840444 37 H 4.419718 8.732425 11.359625 6.576990 7.296856 38 H 6.766780 10.808889 12.674559 7.981898 8.802132 39 H 7.118227 9.741422 9.737775 5.790562 7.452455 40 H 4.921527 7.361517 7.951021 3.613982 5.602398 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115130 43 H 7.361161 2.554501 4.507395 5.764526 5.439587 44 H 4.149054 2.310302 6.145748 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205336 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424526 0.000000 9 N 9.170179 11.255065 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941745 0.000000 11 C 2.201628 1.321097 5.659481 11.329791 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295085 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733301 6.923210 3.169512 10.357362 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236744 10.379951 6.482613 1.162374 9.093431 20 C 5.620835 7.858189 2.461103 5.390008 6.842568 21 C 6.536858 8.789922 3.730631 4.829831 7.715280 22 C 7.260571 9.511194 4.874980 3.508203 8.330789 23 C 7.182164 9.390767 5.085883 2.591264 8.158198 24 C 6.356270 8.521676 4.248214 3.509325 7.333407 25 C 5.523106 7.716481 2.867576 4.831462 6.634417 26 C 4.024349 4.365368 4.423074 11.339434 4.652807 27 C 4.398197 4.471398 5.180075 11.507107 4.775508 28 C 5.483746 5.047999 6.529368 12.820884 5.623653 29 C 6.175337 5.506989 7.203679 13.910734 6.298127 30 C 5.915794 5.416896 6.684520 13.782180 6.205072 31 C 4.909004 4.866025 5.359354 12.562639 5.432108 32 H 2.100039 2.150098 6.347621 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243621 5.022885 1.912373 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889743 8.921497 3.349247 7.712526 8.190132 37 H 6.907962 9.116577 4.071852 5.633648 8.111559 38 H 8.093501 10.325609 5.833749 3.490123 9.132601 39 H 6.614053 8.664802 4.888198 3.492589 7.469690 40 H 5.108732 7.194899 2.520192 5.646024 6.196280 41 H 4.188012 4.537488 4.923207 10.699309 4.577865 42 H 7.123003 6.232873 8.277093 14.912509 7.123522 43 H 6.712354 6.088910 7.445594 14.694867 6.974691 44 H 3.258277 3.957386 4.081758 10.967693 4.116032 45 H 2.516941 4.185358 2.759496 9.211204 3.746530 46 H 5.632352 6.953056 2.986134 9.629651 6.658038 47 H 6.632451 7.913461 3.468437 10.538471 7.736457 48 H 6.078367 6.931864 4.176264 11.318944 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782508 4.812233 3.912267 4.669649 18 C 6.666156 4.379556 4.264954 3.667700 4.343321 19 C 10.368314 8.960333 8.921265 8.914421 9.256568 20 C 7.381185 5.359483 5.277400 4.930074 5.474196 21 C 8.374834 6.405213 6.524107 6.142548 6.763522 22 C 9.253546 7.483986 7.589961 7.340136 7.878859 23 C 9.250486 7.671636 7.622062 7.537870 7.927689 24 C 8.360658 6.825199 6.589763 6.593711 6.867654 25 C 7.383510 5.626581 5.334344 5.232065 5.558024 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626286 7.625635 33 H 1.081173 2.856943 3.581276 4.861182 5.902127 34 H 4.384349 2.658530 1.921932 2.474183 3.066786 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125001 5.740461 5.871530 4.948571 5.669216 37 H 8.621387 6.561152 6.817624 6.309322 7.040839 38 H 10.093700 8.347104 8.552896 8.271612 8.857395 39 H 8.606940 7.280575 6.930183 7.069571 7.210347 40 H 6.829373 5.135999 4.615298 4.607072 4.786769 41 H 4.007825 3.822480 2.724038 3.860046 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058686 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707805 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761397 7.935452 7.048817 8.888714 7.142675 33 H 5.722140 7.618960 7.213458 11.283118 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863317 5.066774 4.646563 2.673442 3.406810 39 H 6.183016 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866469 44 H 3.378940 5.135202 5.003148 9.874853 6.123350 45 H 2.552589 3.919494 3.531087 8.120792 4.475394 46 H 2.763942 4.792920 4.183511 8.565961 5.078974 47 H 2.689584 4.480672 4.392887 9.428868 5.578469 48 H 3.434301 5.703893 5.399615 10.234304 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031569 9.072282 9.025013 7.915829 6.705349 27 C 8.696286 9.603541 9.356627 8.133939 7.049401 28 C 10.079070 10.986592 10.715479 9.471068 8.410976 29 C 10.840789 11.847961 11.703193 10.513518 9.372101 30 C 10.323631 11.430719 11.448785 10.353765 9.123389 31 C 8.969964 10.100850 10.180206 9.137465 7.875336 32 H 7.923992 8.372066 8.095485 7.325226 6.817634 33 H 9.097305 10.060786 10.115158 9.208467 8.151344 34 H 5.105033 5.998755 5.843249 4.725095 3.531855 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247980 9.040587 8.662397 7.387658 6.404431 42 H 11.918166 12.914330 12.740726 11.530516 10.411035 43 H 11.054340 12.213633 12.314750 11.265666 10.002669 44 H 7.090168 8.247374 8.557009 7.778493 6.542489 45 H 5.419018 6.518353 6.813481 6.092262 4.902039 46 H 6.434161 7.420866 7.299967 6.144542 4.914866 47 H 6.773738 7.929619 8.085238 7.122454 5.811283 48 H 7.826405 8.928556 8.928055 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429642 7.194215 7.206756 33 H 3.141583 3.656975 4.065558 4.061784 3.593017 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209193 37 H 8.336228 9.142091 10.511776 11.159777 10.518190 38 H 10.051647 10.628424 12.013641 12.845590 12.382246 39 H 8.137885 8.171030 9.453973 10.588984 10.571210 40 H 5.884054 6.111588 7.450798 8.461081 8.304395 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403754 48 H 2.662978 3.187352 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012216 4.960218 0.000000 35 H 2.828393 7.117701 4.771789 3.478052 0.000000 36 H 7.849494 8.739700 8.543085 5.218980 5.204583 37 H 9.141257 8.386718 9.278506 5.635016 6.814621 38 H 11.036392 9.131597 10.904496 7.023353 8.939199 39 H 9.432225 7.372422 9.479924 5.012380 8.078921 40 H 7.115630 6.447207 7.558638 2.743507 5.623990 41 H 3.368800 5.267289 4.217314 3.169807 4.519808 42 H 3.389592 7.975405 4.828792 6.929638 6.059532 43 H 2.135646 7.996789 4.100763 6.553033 4.571490 44 H 2.804012 5.153283 2.682093 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553411 3.023850 46 H 4.246711 7.401177 6.238234 2.643506 3.062083 47 H 4.425517 8.584373 6.822372 3.876356 2.513193 48 H 3.063950 7.871555 5.722854 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305977 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958709 4.304702 0.000000 40 H 4.762731 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804682 10.087225 7.322777 5.421493 42 H 11.087156 12.242942 13.917238 11.564545 9.479890 43 H 9.721111 11.165618 13.133883 11.535411 9.225499 44 H 6.026063 7.104842 9.056894 8.291854 6.097289 45 H 4.824830 5.524810 7.339148 6.661947 4.586974 46 H 5.804354 6.869478 8.445805 6.372181 4.036748 47 H 5.371363 6.958466 8.858174 7.542248 5.155848 48 H 6.700585 8.106198 9.917871 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906837 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828506163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000031 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2452 1405. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 0.000000192 0.000000016 2 9 0.000000232 0.000000821 0.000000466 3 9 -0.000000003 0.000000747 0.000000095 4 8 -0.000000017 0.000000079 -0.000000122 5 7 0.000000183 0.000000021 0.000000555 6 7 0.000000448 -0.000000398 0.000000306 7 7 0.000000548 -0.000000099 0.000000764 8 7 -0.000000215 -0.000000090 -0.000000253 9 7 -0.000000460 -0.000001648 -0.000000917 10 6 0.000000440 -0.000000388 0.000000557 11 6 0.000000522 -0.000000057 0.000000654 12 6 0.000000326 0.000000094 0.000000355 13 6 0.000000083 0.000000417 0.000000123 14 6 -0.000000065 0.000000427 -0.000000006 15 6 -0.000000235 0.000000597 -0.000000193 16 6 0.000000053 0.000000142 -0.000000058 17 6 -0.000000105 -0.000000108 -0.000000250 18 6 -0.000000163 -0.000000278 -0.000000142 19 6 -0.000000259 -0.000001556 -0.000000659 20 6 -0.000000217 -0.000000565 -0.000000335 21 6 -0.000000221 -0.000000768 -0.000000494 22 6 -0.000000250 -0.000001065 -0.000000519 23 6 -0.000000388 -0.000001109 -0.000000608 24 6 -0.000000376 -0.000000915 -0.000000753 25 6 -0.000000305 -0.000000647 -0.000000518 26 6 0.000000111 0.000000535 0.000000225 27 6 0.000000039 0.000000521 0.000000112 28 6 0.000000000 0.000000770 0.000000241 29 6 0.000000161 0.000001014 0.000000361 30 6 0.000000226 0.000001016 0.000000451 31 6 0.000000162 0.000000817 0.000000371 32 1 0.000000470 -0.000000613 0.000000525 33 1 0.000000490 0.000000317 0.000000737 34 1 -0.000000059 -0.000000105 -0.000000019 35 1 0.000000020 0.000000598 0.000000147 36 1 -0.000000068 -0.000000235 -0.000000199 37 1 -0.000000099 -0.000000732 -0.000000299 38 1 -0.000000212 -0.000001246 -0.000000505 39 1 -0.000000396 -0.000000998 -0.000000719 40 1 -0.000000325 -0.000000471 -0.000000500 41 1 -0.000000050 0.000000345 -0.000000008 42 1 0.000000164 0.000001180 0.000000435 43 1 0.000000277 0.000001212 0.000000603 44 1 0.000000330 0.000000284 0.000000477 45 1 0.000000216 -0.000000015 0.000000336 46 1 -0.000000323 0.000000460 -0.000000360 47 1 -0.000000330 0.000000687 -0.000000316 48 1 -0.000000221 0.000000813 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001648 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000031 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.68D-11 DEPred=-9.68D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.94166321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.000785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975535 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117574 10.929016 5.949309 7 7 0 2.699228 12.613271 4.557545 8 7 0 -0.488851 7.381085 6.490148 9 7 0 3.764183 4.213639 11.972957 10 6 0 3.042220 11.800590 5.588990 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362633 10.059541 22 6 0 0.815618 5.789151 10.909369 23 6 0 2.015264 5.284085 10.388635 24 6 0 2.268882 5.361901 9.013071 25 6 0 1.328591 5.934731 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796546 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996888 11.854823 6.094996 33 1 0 0.828067 12.596897 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028776 6.770037 10.479513 38 1 0 0.624095 5.737055 11.975685 39 1 0 3.197507 4.971209 8.610943 40 1 0 1.519673 5.988947 7.105920 41 1 0 1.957303 8.680202 2.419939 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940589 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513195 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884177 5.596077 2.841717 0.000000 6 N 5.924573 5.184267 6.195308 3.083100 1.348469 7 N 7.625228 5.329496 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684792 13.144405 9.009732 10.158721 10 C 7.206048 5.845274 6.167905 4.057590 2.080651 11 C 6.591853 4.021893 5.238928 3.800816 1.344810 12 C 4.083771 3.010826 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568648 12.244534 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828836 6.073231 7.042193 22 C 6.069738 9.945700 11.625136 6.959511 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992362 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991429 6.920446 6.814206 4.782423 3.122707 33 H 6.776755 3.415751 5.039138 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039941 6.840439 37 H 4.419719 8.732403 11.359609 6.576973 7.296812 38 H 6.766781 10.808870 12.674546 7.981884 8.802094 39 H 7.118225 9.741432 9.737790 5.790574 7.452477 40 H 4.921525 7.361531 7.951039 3.614004 5.602433 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149050 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472430 2.619523 5.173623 47 H 3.462977 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170166 11.255056 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941735 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722378 15 C 5.733296 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976506 17 C 6.020391 8.031609 2.305366 7.756216 7.336376 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379944 6.482612 1.162374 9.093422 20 C 5.620829 7.858184 2.461103 5.390008 6.842564 21 C 6.536831 8.789893 3.730628 4.829831 7.715253 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182153 9.390761 5.085882 2.591265 8.158190 24 C 6.356280 8.521694 4.248215 3.509325 7.333423 25 C 5.523121 7.716503 2.867578 4.831462 6.634437 26 C 4.024339 4.365369 4.423073 11.339430 4.652800 27 C 4.398182 4.471400 5.180075 11.507104 4.775498 28 C 5.483730 5.047998 6.529368 12.820882 5.623640 29 C 6.175324 5.506984 7.203679 13.910731 6.298115 30 C 5.915784 5.416891 6.684519 13.782176 6.205062 31 C 4.908997 4.866022 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347623 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243616 5.022891 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889745 8.921493 3.349247 7.712524 8.190132 37 H 6.907921 9.116529 4.071846 5.633649 8.111515 38 H 8.093463 10.325566 5.833746 3.490123 9.132560 39 H 6.614077 8.664839 4.888201 3.492588 7.469723 40 H 5.108769 7.194945 2.520197 5.646024 6.196323 41 H 4.187996 4.537493 4.923208 10.699307 4.577855 42 H 7.122989 6.232868 8.277093 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974682 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759492 9.211190 3.746533 46 H 5.632346 6.953061 2.986135 9.629656 6.658036 47 H 6.632449 7.913464 3.468439 10.538479 7.736456 48 H 6.078360 6.931866 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205943 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368305 8.960322 8.921260 8.914421 9.256572 20 C 7.381178 5.359474 5.277396 4.930074 5.474200 21 C 8.374805 6.405188 6.524093 6.142544 6.763528 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360672 6.825202 6.589767 6.593713 6.867654 25 C 7.383527 5.626587 5.334350 5.232068 5.558024 26 C 3.298779 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081116 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124993 5.740456 5.871528 4.948571 5.669219 37 H 8.621340 6.561114 6.817603 6.309314 7.040846 38 H 10.093659 8.347072 8.552879 8.271608 8.857403 39 H 8.606971 7.280588 6.930194 7.069575 7.210346 40 H 6.829413 5.136022 4.615316 4.607077 4.786764 41 H 4.007835 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722163 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547114 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959216 12.722951 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935456 7.048818 8.888706 7.142673 33 H 5.722139 7.618951 7.213452 11.283110 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874840 6.123339 45 H 2.552588 3.919488 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915834 6.705356 27 C 8.696275 9.603531 9.356624 8.133946 7.049409 28 C 10.079060 10.986583 10.715478 9.471075 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372108 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180202 9.137470 7.875343 32 H 7.923966 8.372039 8.095478 7.325244 6.817656 33 H 9.097275 10.060757 10.115150 9.208480 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662395 7.387665 6.404440 42 H 11.918155 12.914320 12.740724 11.530522 10.411043 43 H 11.054327 12.213621 12.314746 11.265671 10.002675 44 H 7.090141 8.247349 8.556996 7.778495 6.542494 45 H 5.418989 6.518326 6.813468 6.092264 4.902044 46 H 6.434169 7.420874 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085246 7.122454 5.811280 48 H 7.826410 8.928561 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141596 3.656996 4.065580 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594866 10.024135 9.209192 37 H 8.336208 9.142073 10.511759 11.159758 10.518170 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137897 8.171044 9.453987 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461098 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012215 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739704 8.543073 5.218979 5.204583 37 H 9.141236 8.386676 9.278457 5.635000 6.814611 38 H 11.036375 9.131556 10.904454 7.023340 8.939193 39 H 9.432236 7.372458 9.479955 5.012390 8.078925 40 H 7.115645 6.447253 7.558677 2.743528 5.623995 41 H 3.368800 5.267274 4.217336 3.169807 4.519809 42 H 3.389592 7.975386 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553411 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204917 8.804666 10.087212 7.322792 5.421513 42 H 11.087156 12.242924 13.917222 11.564558 9.479907 43 H 9.721110 11.165597 13.133866 11.535422 9.225514 44 H 6.026055 7.104802 9.056860 8.291865 6.097309 45 H 4.824825 5.524768 7.339113 6.661959 4.586997 46 H 5.804357 6.869487 8.445815 6.372179 4.036740 47 H 5.371369 6.958484 8.858192 7.542243 5.155836 48 H 6.700589 8.106203 9.917877 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830835471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000027 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3106 757. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000022 0.000000267 -0.000000099 2 9 0.000000274 0.000000810 0.000000485 3 9 0.000000005 0.000000735 0.000000093 4 8 -0.000000099 0.000000058 0.000000086 5 7 0.000000567 -0.000000137 0.000000512 6 7 0.000000207 -0.000000221 0.000000397 7 7 0.000000638 -0.000000139 0.000000649 8 7 -0.000000263 0.000000040 -0.000000277 9 7 -0.000000479 -0.000001673 -0.000000919 10 6 0.000000424 -0.000000473 0.000000587 11 6 0.000000322 0.000000114 0.000000665 12 6 0.000000208 0.000000162 0.000000398 13 6 0.000000022 0.000000189 0.000000106 14 6 -0.000000076 0.000000454 0.000000075 15 6 -0.000000240 0.000000617 -0.000000243 16 6 0.000000083 0.000000122 -0.000000003 17 6 -0.000000196 -0.000000156 -0.000000046 18 6 -0.000000027 -0.000000254 -0.000000468 19 6 -0.000000340 -0.000001447 -0.000000740 20 6 -0.000000191 -0.000000597 -0.000000390 21 6 -0.000000181 -0.000000819 -0.000000273 22 6 -0.000000261 -0.000001092 -0.000000516 23 6 -0.000000323 -0.000001153 -0.000000705 24 6 -0.000000334 -0.000000921 -0.000000582 25 6 -0.000000247 -0.000000640 -0.000000542 26 6 0.000000077 0.000000567 0.000000181 27 6 -0.000000056 0.000000560 0.000000188 28 6 0.000000098 0.000000738 0.000000204 29 6 0.000000120 0.000001023 0.000000341 30 6 0.000000162 0.000001036 0.000000510 31 6 0.000000270 0.000000723 0.000000438 32 1 0.000000482 -0.000000614 0.000000537 33 1 0.000000524 0.000000298 0.000000732 34 1 -0.000000064 0.000000018 -0.000000238 35 1 0.000000054 0.000000578 0.000000141 36 1 -0.000000174 -0.000000242 -0.000000146 37 1 -0.000000147 -0.000000762 -0.000000292 38 1 -0.000000240 -0.000001267 -0.000000530 39 1 -0.000000410 -0.000000967 -0.000000739 40 1 -0.000000303 -0.000000460 -0.000000486 41 1 -0.000000050 0.000000350 -0.000000025 42 1 0.000000164 0.000001189 0.000000405 43 1 0.000000285 0.000001214 0.000000585 44 1 0.000000359 0.000000290 0.000000532 45 1 0.000000247 -0.000000047 0.000000257 46 1 -0.000000337 0.000000450 -0.000000365 47 1 -0.000000304 0.000000699 -0.000000318 48 1 -0.000000226 0.000000780 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 4.09D-12 DEPred=-7.00D-12 R=-5.85D-01 Trust test=-5.85D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.31790556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -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 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.866409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975543 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366901 -0.039972 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112733 11.201111 5.092205 6 7 0 2.117569 10.929028 5.949318 7 7 0 2.699242 12.613262 4.557536 8 7 0 -0.488849 7.381093 6.490152 9 7 0 3.764182 4.213629 11.972955 10 6 0 3.042222 11.800593 5.588996 11 6 0 1.476799 12.202158 4.271308 12 6 0 -0.110676 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363542 7.116946 3.455197 16 6 0 -1.474793 7.893220 5.807162 17 6 0 -2.183719 7.277528 8.049448 18 6 0 -0.864189 7.032604 7.768893 19 6 0 2.979996 4.694074 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114996 6.362602 10.059539 22 6 0 0.815605 5.789117 10.909366 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268896 5.361928 9.013075 25 6 0 1.328605 5.934760 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724345 0.662983 29 6 0 0.330572 10.509347 0.053106 30 6 0 -0.787961 10.870526 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996885 11.854829 6.095009 33 1 0 0.828090 12.596882 3.501695 34 1 0 0.904309 7.985734 5.327961 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733752 7.069975 8.956136 37 1 0 -1.028800 6.769982 10.479510 38 1 0 0.624070 5.736997 11.975678 39 1 0 3.197531 4.971258 8.610949 40 1 0 1.519698 5.988999 7.105929 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453405 10.828072 -0.975821 43 1 0 -1.576000 11.482664 0.371976 44 1 0 -0.940586 11.085169 4.835912 45 1 0 -0.253854 10.109021 6.146633 46 1 0 -0.481168 6.499093 3.637256 47 1 0 -2.256679 6.513201 3.635052 48 1 0 -1.363559 7.424954 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439570 3.884180 5.596081 2.841714 0.000000 6 N 5.924568 5.184270 6.195327 3.083106 1.348469 7 N 7.625230 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158730 10 C 7.206045 5.845279 6.167921 4.057589 2.080651 11 C 6.591858 4.021898 5.238920 3.800804 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568653 12.244535 7.975557 9.159453 20 C 3.979954 7.629231 9.471603 4.749109 6.043877 21 C 4.695788 8.720703 10.828845 6.073243 7.042222 22 C 6.069737 9.945714 11.625145 6.959521 7.950932 23 C 6.759702 10.211077 11.205364 6.762101 7.992370 24 C 6.292599 9.302073 9.900020 5.603857 7.127832 25 C 4.977784 7.982725 8.962357 4.465687 6.104508 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920451 6.814229 4.782425 3.122707 33 H 6.776764 3.415756 5.039114 4.288976 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840445 37 H 4.419718 8.732426 11.359626 6.576991 7.296857 38 H 6.766780 10.808889 12.674559 7.981899 8.802132 39 H 7.118227 9.741421 9.737774 5.790560 7.452450 40 H 4.921528 7.361516 7.951019 3.613980 5.602393 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439589 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472427 2.619525 5.173623 47 H 3.462973 4.387731 6.570559 3.938630 5.954220 48 H 4.608687 3.469745 4.877631 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424524 0.000000 9 N 9.170175 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430539 3.599551 3.369463 10.037001 3.469098 13 C 3.295085 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733300 6.923210 3.169513 10.357364 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020388 8.031613 2.305366 7.756217 7.336375 18 C 5.232958 7.358980 1.377499 6.858758 6.538021 19 C 8.236740 10.379947 6.482613 1.162374 9.093426 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536857 8.789921 3.730632 4.829831 7.715278 22 C 7.260569 9.511192 4.874980 3.508204 8.330786 23 C 7.182160 9.390763 5.085883 2.591265 8.158193 24 C 6.356265 8.521670 4.248214 3.509325 7.333400 25 C 5.523101 7.716476 2.867576 4.831462 6.634411 26 C 4.024350 4.365369 4.423074 11.339434 4.652807 27 C 4.398197 4.471399 5.180075 11.507107 4.775509 28 C 5.483747 5.048000 6.529367 12.820884 5.623654 29 C 6.175338 5.506990 7.203678 13.910734 6.298129 30 C 5.915795 5.416898 6.684520 13.782180 6.205073 31 C 4.909005 4.866027 5.359354 12.562639 5.432110 32 H 2.100039 2.150098 6.347619 9.643253 1.081838 33 H 3.230380 2.148552 6.153833 12.274437 3.145358 34 H 3.243619 5.022883 1.912372 8.158651 4.380863 35 H 5.082662 6.126278 3.320697 10.941709 6.139024 36 H 6.889743 8.921498 3.349247 7.712526 8.190131 37 H 6.907962 9.116578 4.071852 5.633648 8.111559 38 H 8.093500 10.325608 5.833750 3.490123 9.132599 39 H 6.614047 8.664794 4.888198 3.492589 7.469681 40 H 5.108726 7.194893 2.520192 5.646024 6.196272 41 H 4.188012 4.537487 4.923207 10.699309 4.577865 42 H 7.123004 6.232875 8.277093 14.912508 7.123524 43 H 6.712355 6.088913 7.445594 14.694867 6.974693 44 H 3.258276 3.957386 4.081758 10.967692 4.116032 45 H 2.516941 4.185358 2.759496 9.211204 3.746530 46 H 5.632352 6.953055 2.986135 9.629653 6.658038 47 H 6.632451 7.913461 3.468438 10.538473 7.736457 48 H 6.078367 6.931865 4.176264 11.318946 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782509 4.812233 3.912267 4.669649 18 C 6.666155 4.379556 4.264953 3.667700 4.343321 19 C 10.368310 8.960333 8.921265 8.914422 9.256570 20 C 7.381183 5.359483 5.277400 4.930074 5.474197 21 C 8.374834 6.405214 6.524107 6.142548 6.763522 22 C 9.253544 7.483987 7.589961 7.340136 7.878860 23 C 9.250483 7.671635 7.622062 7.537871 7.927690 24 C 8.360653 6.825197 6.589763 6.593711 6.867655 25 C 7.383506 5.626579 5.334343 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902127 34 H 4.384347 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154114 36 H 8.125002 5.740462 5.871530 4.948571 5.669216 37 H 8.621389 6.561154 6.817625 6.309322 7.040839 38 H 10.093700 8.347105 8.552896 8.271613 8.857396 39 H 8.606934 7.280573 6.930182 7.069571 7.210349 40 H 6.829368 5.135996 4.615297 4.607072 4.786771 41 H 4.007824 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482588 7.761153 32 H 6.761396 7.935451 7.048814 8.888707 7.142671 33 H 5.722140 7.618962 7.213458 11.283115 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066774 4.646563 2.673443 3.406810 39 H 6.183016 5.881497 4.632037 2.674446 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514261 8.774741 8.661645 13.617506 9.866469 44 H 3.378941 5.135204 5.003149 9.874853 6.123351 45 H 2.552589 3.919495 3.531088 8.120792 4.475394 46 H 2.763942 4.792920 4.183511 8.565963 5.078975 47 H 2.689584 4.480671 4.392887 9.428870 5.578470 48 H 3.434301 5.703893 5.399616 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031569 9.072282 9.025013 7.915828 6.705348 27 C 8.696286 9.603541 9.356626 8.133938 7.049400 28 C 10.079071 10.986592 10.715479 9.471067 8.410975 29 C 10.840789 11.847961 11.703193 10.513518 9.372100 30 C 10.323631 11.430719 11.448785 10.353764 9.123388 31 C 8.969964 10.100851 10.180206 9.137465 7.875336 32 H 7.923990 8.372062 8.095479 7.325218 6.817627 33 H 9.097306 10.060785 10.115156 9.208463 8.151341 34 H 5.105033 5.998755 5.843249 4.725094 3.531854 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247980 9.040587 8.662396 7.387657 6.404430 42 H 11.918166 12.914330 12.740726 11.530515 10.411034 43 H 11.054340 12.213633 12.314750 11.265666 10.002669 44 H 7.090170 8.247376 8.557009 7.778492 6.542488 45 H 5.419019 6.518353 6.813481 6.092261 4.902037 46 H 6.434162 7.420867 7.299968 6.144544 4.914868 47 H 6.773738 7.929620 8.085240 7.122456 5.811285 48 H 7.826405 8.928557 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608484 6.429644 7.194217 7.206758 33 H 3.141583 3.656974 4.065558 4.061784 3.593018 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336228 9.142091 10.511777 11.159778 10.518191 38 H 10.051648 10.628425 12.013642 12.845590 12.382247 39 H 8.137883 8.171029 9.453972 10.588982 10.571209 40 H 5.884052 6.111586 7.450797 8.461080 8.304394 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439410 5.222375 47 H 4.004458 4.723488 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012214 4.960216 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849494 8.739699 8.543087 5.218980 5.204583 37 H 9.141258 8.386717 9.278508 5.635017 6.814620 38 H 11.036393 9.131594 10.904496 7.023353 8.939199 39 H 9.432224 7.372412 9.479919 5.012378 8.078921 40 H 7.115629 6.447199 7.558633 2.743505 5.623990 41 H 3.368800 5.267290 4.217312 3.169806 4.519809 42 H 3.389592 7.975408 4.828792 6.929638 6.059533 43 H 2.135646 7.996791 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682093 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246710 7.401177 6.238234 2.643508 3.062083 47 H 4.425517 8.584372 6.822372 3.876357 2.513193 48 H 3.063950 7.871555 5.722854 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305976 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301102 4.958710 4.304702 0.000000 40 H 4.762731 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804682 10.087226 7.322775 5.421491 42 H 11.087156 12.242943 13.917238 11.564543 9.479889 43 H 9.721112 11.165619 13.133884 11.535410 9.225498 44 H 6.026066 7.104845 9.056895 8.291852 6.097287 45 H 4.824832 5.524812 7.339150 6.661945 4.586972 46 H 5.804354 6.869478 8.445806 6.372184 4.036750 47 H 5.371362 6.958465 8.858175 7.542251 5.155851 48 H 6.700585 8.106198 9.917872 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762345 4.402297 47 H 4.891830 6.871886 5.983858 4.906838 4.821750 48 H 3.550199 5.130730 4.544278 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828723599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000027 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2937 2798. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1614 1397. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000124 0.000000188 0.000000026 2 9 0.000000225 0.000000822 0.000000476 3 9 -0.000000024 0.000000751 0.000000114 4 8 -0.000000000 0.000000080 -0.000000141 5 7 0.000000206 0.000000062 0.000000498 6 7 0.000000429 -0.000000431 0.000000344 7 7 0.000000469 -0.000000117 0.000000728 8 7 -0.000000105 -0.000000168 -0.000000111 9 7 -0.000000399 -0.000001687 -0.000000862 10 6 0.000000474 -0.000000372 0.000000559 11 6 0.000000541 -0.000000043 0.000000662 12 6 0.000000329 0.000000105 0.000000344 13 6 0.000000100 0.000000402 0.000000155 14 6 -0.000000044 0.000000417 -0.000000034 15 6 -0.000000243 0.000000604 -0.000000197 16 6 -0.000000103 0.000000212 -0.000000135 17 6 -0.000000015 -0.000000119 -0.000000281 18 6 -0.000000202 -0.000000299 -0.000000045 19 6 -0.000000380 -0.000001479 -0.000000770 20 6 -0.000000238 -0.000000547 -0.000000374 21 6 -0.000000191 -0.000000771 -0.000000539 22 6 -0.000000237 -0.000001071 -0.000000523 23 6 -0.000000367 -0.000001120 -0.000000610 24 6 -0.000000371 -0.000000923 -0.000000720 25 6 -0.000000346 -0.000000638 -0.000000460 26 6 0.000000114 0.000000525 0.000000241 27 6 0.000000082 0.000000511 0.000000071 28 6 -0.000000007 0.000000785 0.000000218 29 6 0.000000169 0.000001000 0.000000382 30 6 0.000000243 0.000001014 0.000000433 31 6 0.000000112 0.000000852 0.000000343 32 1 0.000000473 -0.000000616 0.000000529 33 1 0.000000512 0.000000304 0.000000764 34 1 -0.000000080 -0.000000106 -0.000000011 35 1 0.000000013 0.000000613 0.000000144 36 1 -0.000000057 -0.000000227 -0.000000238 37 1 -0.000000094 -0.000000736 -0.000000295 38 1 -0.000000208 -0.000001246 -0.000000518 39 1 -0.000000405 -0.000000995 -0.000000714 40 1 -0.000000313 -0.000000476 -0.000000511 41 1 -0.000000050 0.000000342 -0.000000003 42 1 0.000000161 0.000001178 0.000000446 43 1 0.000000282 0.000001208 0.000000608 44 1 0.000000322 0.000000284 0.000000476 45 1 0.000000204 -0.000000033 0.000000358 46 1 -0.000000305 0.000000453 -0.000000353 47 1 -0.000000334 0.000000688 -0.000000311 48 1 -0.000000221 0.000000819 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001687 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 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= -4.23D-11 DEPred=-7.87D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.00794532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.250682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975534 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366913 -0.039968 4 8 0 1.081471 8.427445 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929016 5.949309 7 7 0 2.699229 12.613270 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213639 11.972958 10 6 0 3.042221 11.800589 5.588990 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694082 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789149 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268883 5.361903 9.013071 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732748 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854822 6.094996 33 1 0 0.828068 12.596897 3.501719 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069968 8.956132 37 1 0 -1.028777 6.770034 10.479513 38 1 0 0.624093 5.737053 11.975685 39 1 0 3.197509 4.971212 8.610944 40 1 0 1.519675 5.988950 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513196 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884177 5.596077 2.841717 0.000000 6 N 5.924574 5.184267 6.195308 3.083100 1.348469 7 N 7.625229 5.329497 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144406 9.009733 10.158721 10 C 7.206049 5.845274 6.167905 4.057590 2.080651 11 C 6.591855 4.021893 5.238928 3.800816 1.344810 12 C 4.083772 3.010825 5.824291 2.419701 1.444407 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345491 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042195 22 C 6.069737 9.945701 11.625137 6.959511 7.950906 23 C 6.759702 10.211072 11.205364 6.762098 7.992361 24 C 6.292598 9.302077 9.900029 5.603864 7.127843 25 C 4.977783 7.982730 8.962367 4.465696 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991430 6.920446 6.814206 4.782423 3.122707 33 H 6.776756 3.415751 5.039138 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840441 37 H 4.419719 8.732404 11.359611 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118226 9.741431 9.737790 5.790574 7.452475 40 H 4.921525 7.361530 7.951038 3.614002 5.602430 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839082 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954220 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170166 11.255056 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941735 0.000000 11 C 2.201628 1.321097 5.659481 11.329782 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976506 17 C 6.020392 8.031610 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379944 6.482613 1.162374 9.093422 20 C 5.620829 7.858185 2.461103 5.390008 6.842564 21 C 6.536833 8.789894 3.730628 4.829831 7.715254 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182153 9.390760 5.085882 2.591265 8.158190 24 C 6.356278 8.521693 4.248215 3.509325 7.333421 25 C 5.523119 7.716501 2.867578 4.831462 6.634435 26 C 4.024339 4.365369 4.423073 11.339430 4.652800 27 C 4.398182 4.471400 5.180076 11.507104 4.775498 28 C 5.483730 5.047998 6.529368 12.820882 5.623640 29 C 6.175324 5.506985 7.203679 13.910732 6.298115 30 C 5.915784 5.416891 6.684519 13.782176 6.205062 31 C 4.908997 4.866022 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347623 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907923 9.116532 4.071847 5.633649 8.111518 38 H 8.093465 10.325568 5.833746 3.490123 9.132562 39 H 6.614074 8.664836 4.888201 3.492588 7.469720 40 H 5.108766 7.194942 2.520197 5.646024 6.196320 41 H 4.187996 4.537493 4.923208 10.699308 4.577855 42 H 7.122989 6.232868 8.277093 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974682 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538479 7.736456 48 H 6.078360 6.931866 4.176265 11.318948 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368305 8.960322 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405189 6.524094 6.142544 6.763528 22 C 9.253518 7.483963 7.589949 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360670 6.825201 6.589767 6.593713 6.867655 25 C 7.383526 5.626586 5.334350 5.232068 5.558025 26 C 3.298779 2.514298 1.523581 2.534667 2.995184 27 C 3.717945 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384355 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621342 6.561116 6.817604 6.309315 7.040846 38 H 10.093661 8.347073 8.552879 8.271608 8.857403 39 H 8.606968 7.280587 6.930193 7.069575 7.210347 40 H 6.829411 5.136020 4.615315 4.607077 4.786765 41 H 4.007835 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058688 43 H 5.004199 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722952 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761400 7.935457 7.048819 8.888705 7.142673 33 H 5.722140 7.618951 7.213452 11.283109 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003140 9.874840 6.123339 45 H 2.552589 3.919489 3.531080 8.120778 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480676 4.392892 9.428876 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410983 29 C 10.840779 11.847952 11.703191 10.513524 9.372108 30 C 10.323619 11.430708 11.448781 10.353770 9.123395 31 C 8.969951 10.100839 10.180202 9.137470 7.875342 32 H 7.923968 8.372041 8.095478 7.325242 6.817654 33 H 9.097276 10.060758 10.115150 9.208479 8.151359 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070040 8.397786 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286501 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530522 10.411042 43 H 11.054328 12.213621 12.314746 11.265670 10.002675 44 H 7.090143 8.247350 8.556996 7.778494 6.542493 45 H 5.418991 6.518327 6.813468 6.092263 4.902044 46 H 6.434169 7.420875 7.299972 6.144544 4.914867 47 H 6.773751 7.929632 8.085246 7.122455 5.811281 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141597 3.656996 4.065580 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171043 9.453987 10.588997 10.571222 40 H 5.884070 6.111605 7.450815 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439413 5.222377 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739706 8.543074 5.218980 5.204583 37 H 9.141237 8.386679 9.278459 5.635001 6.814612 38 H 11.036376 9.131558 10.904456 7.023340 8.939193 39 H 9.432236 7.372455 9.479952 5.012389 8.078925 40 H 7.115645 6.447249 7.558675 2.743527 5.623995 41 H 3.368800 5.267274 4.217336 3.169807 4.519809 42 H 3.389592 7.975387 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553411 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063951 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322791 5.421512 42 H 11.087156 12.242925 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133867 11.535422 9.225513 44 H 6.026057 7.104804 9.056861 8.291864 6.097307 45 H 4.824826 5.524770 7.339115 6.661957 4.586995 46 H 5.804357 6.869487 8.445815 6.372181 4.036742 47 H 5.371368 6.958483 8.858191 7.542244 5.155838 48 H 6.700588 8.106203 9.917877 8.081843 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544280 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830711750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2077 975. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 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 0.000000024 0.000000231 -0.000000020 2 9 0.000000250 0.000000816 0.000000501 3 9 -0.000000024 0.000000742 0.000000117 4 8 -0.000000054 0.000000073 0.000000033 5 7 0.000000424 -0.000000148 0.000000435 6 7 0.000000336 -0.000000276 0.000000545 7 7 0.000000550 -0.000000270 0.000000727 8 7 -0.000000075 -0.000000028 -0.000000236 9 7 -0.000000429 -0.000001704 -0.000000872 10 6 0.000000427 -0.000000349 0.000000462 11 6 0.000000520 0.000000258 0.000000633 12 6 0.000000172 0.000000114 0.000000377 13 6 0.000000037 0.000000173 0.000000149 14 6 -0.000000032 0.000000455 0.000000008 15 6 -0.000000245 0.000000607 -0.000000247 16 6 -0.000000091 0.000000177 -0.000000049 17 6 -0.000000187 -0.000000146 -0.000000101 18 6 -0.000000196 -0.000000230 -0.000000391 19 6 -0.000000567 -0.000001307 -0.000000946 20 6 -0.000000188 -0.000000585 -0.000000395 21 6 -0.000000165 -0.000000834 -0.000000223 22 6 -0.000000157 -0.000001135 -0.000000559 23 6 -0.000000237 -0.000001206 -0.000000618 24 6 -0.000000330 -0.000000944 -0.000000445 25 6 -0.000000199 -0.000000664 -0.000000537 26 6 0.000000063 0.000000564 0.000000216 27 6 0.000000013 0.000000541 0.000000134 28 6 0.000000085 0.000000758 0.000000167 29 6 0.000000123 0.000001006 0.000000379 30 6 0.000000207 0.000001026 0.000000468 31 6 0.000000221 0.000000772 0.000000392 32 1 0.000000446 -0.000000633 0.000000536 33 1 0.000000499 0.000000284 0.000000730 34 1 -0.000000089 0.000000001 -0.000000201 35 1 0.000000034 0.000000594 0.000000145 36 1 -0.000000148 -0.000000229 -0.000000190 37 1 -0.000000150 -0.000000763 -0.000000298 38 1 -0.000000251 -0.000001260 -0.000000561 39 1 -0.000000436 -0.000000950 -0.000000750 40 1 -0.000000303 -0.000000455 -0.000000509 41 1 -0.000000050 0.000000344 -0.000000008 42 1 0.000000160 0.000001185 0.000000421 43 1 0.000000287 0.000001209 0.000000595 44 1 0.000000337 0.000000310 0.000000521 45 1 0.000000250 -0.000000067 0.000000296 46 1 -0.000000324 0.000000448 -0.000000356 47 1 -0.000000310 0.000000702 -0.000000310 48 1 -0.000000225 0.000000791 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000509 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 0.000000038 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 2.14D-11 DEPred=-7.25D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.57939506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 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0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000020 0.000004 NO Predicted change in Energy=-9.239214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693358 2 9 0 -1.999297 10.813152 2.800566 3 9 0 2.382592 9.366899 -0.039972 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112733 11.201112 5.092205 6 7 0 2.117570 10.929029 5.949318 7 7 0 2.699242 12.613261 4.557534 8 7 0 -0.488849 7.381094 6.490153 9 7 0 3.764181 4.213627 11.972954 10 6 0 3.042222 11.800594 5.588994 11 6 0 1.476800 12.202158 4.271306 12 6 0 -0.110675 10.433591 5.114460 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352211 8.341266 4.377543 15 6 0 -1.363542 7.116947 3.455198 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979996 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114998 6.362598 10.059539 22 6 0 0.815602 5.789112 10.909365 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268897 5.361932 9.013075 25 6 0 1.328607 5.934764 8.171811 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296062 9.724343 0.662983 29 6 0 0.330572 10.509346 0.053106 30 6 0 -0.787961 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996886 11.854830 6.095008 33 1 0 0.828091 12.596881 3.501693 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211720 8.974575 4.140779 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028804 6.769973 10.479510 38 1 0 0.624067 5.736987 11.975677 39 1 0 3.197534 4.971266 8.610950 40 1 0 1.519701 5.989007 7.105930 41 1 0 1.957299 8.680198 2.419937 42 1 0 0.453405 10.828070 -0.975822 43 1 0 -1.576000 11.482663 0.371975 44 1 0 -0.940585 11.085169 4.835912 45 1 0 -0.253853 10.109022 6.146633 46 1 0 -0.481168 6.499094 3.637257 47 1 0 -2.256680 6.513201 3.635053 48 1 0 -1.363560 7.424954 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439570 3.884179 5.596081 2.841714 0.000000 6 N 5.924568 5.184270 6.195327 3.083107 1.348469 7 N 7.625230 5.329503 5.637038 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144406 9.009736 10.158732 10 C 7.206045 5.845279 6.167921 4.057589 2.080651 11 C 6.591859 4.021898 5.238919 3.800804 1.344810 12 C 4.083774 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331305 9.521313 4.976122 5.916620 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244534 7.975557 9.159455 20 C 3.979954 7.629231 9.471604 4.749110 6.043879 21 C 4.695788 8.720706 10.828846 6.073245 7.042226 22 C 6.069737 9.945716 11.625146 6.959523 7.950936 23 C 6.759702 10.211078 11.205364 6.762101 7.992371 24 C 6.292600 9.302072 9.900018 5.603856 7.127830 25 C 4.977784 7.982724 8.962356 4.465685 6.104506 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814230 4.782425 3.122707 33 H 6.776765 3.415756 5.039112 4.288975 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601076 6.039942 6.840446 37 H 4.419718 8.732430 11.359628 6.576994 7.296864 38 H 6.766780 10.808892 12.674561 7.981901 8.802139 39 H 7.118227 9.741419 9.737771 5.790558 7.452446 40 H 4.921528 7.361513 7.951016 3.613976 5.602388 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472426 2.619525 5.173623 47 H 3.462973 4.387731 6.570559 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424525 0.000000 9 N 9.170177 11.255061 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941742 0.000000 11 C 2.201628 1.321097 5.659481 11.329789 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733301 6.923210 3.169513 10.357363 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020390 8.031614 2.305366 7.756217 7.336376 18 C 5.232960 7.358982 1.377499 6.858758 6.538022 19 C 8.236742 10.379949 6.482613 1.162374 9.093428 20 C 5.620834 7.858188 2.461103 5.390008 6.842567 21 C 6.536863 8.789926 3.730632 4.829830 7.715285 22 C 7.260574 9.511197 4.874981 3.508203 8.330792 23 C 7.182162 9.390765 5.085883 2.591264 8.158195 24 C 6.356263 8.521668 4.248213 3.509325 7.333398 25 C 5.523099 7.716473 2.867575 4.831462 6.634409 26 C 4.024350 4.365368 4.423074 11.339434 4.652807 27 C 4.398198 4.471398 5.180075 11.507106 4.775509 28 C 5.483747 5.047999 6.529368 12.820884 5.623654 29 C 6.175339 5.506989 7.203679 13.910734 6.298129 30 C 5.915795 5.416898 6.684520 13.782180 6.205073 31 C 4.909005 4.866026 5.359354 12.562639 5.432110 32 H 2.100039 2.150098 6.347619 9.643256 1.081838 33 H 3.230380 2.148552 6.153833 12.274439 3.145358 34 H 3.243620 5.022883 1.912372 8.158651 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921499 3.349247 7.712526 8.190133 37 H 6.907970 9.116586 4.071853 5.633648 8.111568 38 H 8.093507 10.325616 5.833750 3.490122 9.132608 39 H 6.614042 8.664789 4.888197 3.492589 7.469676 40 H 5.108720 7.194886 2.520191 5.646024 6.196266 41 H 4.188013 4.537487 4.923207 10.699309 4.577865 42 H 7.123005 6.232874 8.277093 14.912508 7.123524 43 H 6.712356 6.088912 7.445594 14.694867 6.974693 44 H 3.258276 3.957386 4.081759 10.967693 4.116032 45 H 2.516941 4.185358 2.759496 9.211205 3.746530 46 H 5.632353 6.953055 2.986135 9.629652 6.658038 47 H 6.632451 7.913461 3.468437 10.538472 7.736457 48 H 6.078368 6.931864 4.176264 11.318945 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205952 4.782510 4.812233 3.912267 4.669648 18 C 6.666156 4.379557 4.264954 3.667700 4.343321 19 C 10.368312 8.960333 8.921265 8.914422 9.256569 20 C 7.381184 5.359484 5.277401 4.930074 5.474197 21 C 8.374839 6.405218 6.524109 6.142549 6.763521 22 C 9.253549 7.483990 7.589963 7.340137 7.878859 23 C 9.250484 7.671636 7.622062 7.537871 7.927690 24 C 8.360651 6.825196 6.589761 6.593711 6.867655 25 C 7.383504 5.626577 5.334341 5.232065 5.558026 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356188 4.392498 3.848307 4.420305 4.635633 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581275 4.861182 5.902126 34 H 4.384347 2.658529 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125003 5.740463 5.871531 4.948570 5.669215 37 H 8.621397 6.561160 6.817628 6.309323 7.040838 38 H 10.093707 8.347109 8.552899 8.271613 8.857394 39 H 8.606930 7.280569 6.930179 7.069570 7.210350 40 H 6.829362 5.135991 4.615293 4.607071 4.786772 41 H 4.007823 3.822480 2.724038 3.860046 3.813594 42 H 5.519765 6.129056 5.434472 6.172760 6.058686 43 H 5.004202 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063052 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707805 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750406 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213551 7.959218 12.722955 9.089302 31 C 4.527306 6.851786 6.606906 11.482588 7.761154 32 H 6.761396 7.935452 7.048816 8.888710 7.142673 33 H 5.722140 7.618963 7.213459 11.283116 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826118 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673442 3.406810 39 H 6.183016 5.881498 4.632037 2.674445 3.407197 40 H 3.778865 4.033093 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661646 13.617506 9.866469 44 H 3.378941 5.135205 5.003150 9.874854 6.123352 45 H 2.552589 3.919496 3.531089 8.120793 4.475395 46 H 2.763942 4.792920 4.183511 8.565962 5.078975 47 H 2.689584 4.480671 4.392886 9.428868 5.578469 48 H 3.434301 5.703893 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400911 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031571 9.072284 9.025013 7.915827 6.705347 27 C 8.696288 9.603543 9.356626 8.133937 7.049399 28 C 10.079072 10.986594 10.715479 9.471066 8.410973 29 C 10.840791 11.847963 11.703193 10.513516 9.372099 30 C 10.323633 11.430721 11.448785 10.353763 9.123387 31 C 8.969966 10.100852 10.180206 9.137464 7.875334 32 H 7.923996 8.372069 8.095481 7.325216 6.817624 33 H 9.097310 10.060790 10.115157 9.208461 8.151338 34 H 5.105035 5.998757 5.843249 4.725093 3.531853 35 H 6.800764 8.070045 8.397788 7.540981 6.166327 36 H 2.928439 4.248957 5.272061 5.286507 4.290295 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247981 9.040588 8.662396 7.387655 6.404429 42 H 11.918168 12.914332 12.740726 11.530514 10.411033 43 H 11.054343 12.213635 12.314750 11.265665 10.002667 44 H 7.090173 8.247379 8.557010 7.778491 6.542486 45 H 5.419023 6.518357 6.813482 6.092260 4.902035 46 H 6.434161 7.420866 7.299968 6.144544 4.914869 47 H 6.773736 7.929618 8.085239 7.122457 5.811285 48 H 7.826405 8.928556 8.928056 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608484 6.429644 7.194218 7.206758 33 H 3.141581 3.656972 4.065556 4.061783 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336232 9.142094 10.511780 11.159781 10.518194 38 H 10.051650 10.628427 12.013644 12.845592 12.382249 39 H 8.137881 8.171026 9.453969 10.588980 10.571207 40 H 5.884049 6.111583 7.450794 8.461077 8.304391 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486749 5.711447 6.134564 5.430344 46 H 3.321327 3.651797 4.733613 5.439410 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012214 4.960216 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849495 8.739701 8.543088 5.218980 5.204583 37 H 9.141261 8.386727 9.278515 5.635020 6.814622 38 H 11.036396 9.131603 10.904503 7.023355 8.939200 39 H 9.432222 7.372407 9.479915 5.012376 8.078920 40 H 7.115626 6.447192 7.558628 2.743501 5.623988 41 H 3.368800 5.267290 4.217311 3.169807 4.519809 42 H 3.389592 7.975408 4.828791 6.929638 6.059533 43 H 2.135646 7.996791 4.100764 6.553033 4.571490 44 H 2.804011 5.153283 2.682094 3.640363 2.560000 45 H 4.103360 4.595573 3.788899 2.553412 3.023849 46 H 4.246710 7.401177 6.238233 2.643507 3.062083 47 H 4.425517 8.584373 6.822371 3.876357 2.513193 48 H 3.063950 7.871556 5.722853 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305975 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301103 4.958709 4.304702 0.000000 40 H 4.762733 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804685 10.087228 7.322773 5.421488 42 H 11.087156 12.242946 13.917240 11.564541 9.479886 43 H 9.721112 11.165623 13.133887 11.535408 9.225496 44 H 6.026066 7.104851 9.056900 8.291849 6.097283 45 H 4.824833 5.524819 7.339154 6.661942 4.586967 46 H 5.804353 6.869477 8.445804 6.372185 4.036752 47 H 5.371361 6.958463 8.858172 7.542252 5.155853 48 H 6.700584 8.106198 9.917871 8.081844 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762345 4.402297 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828395714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000030 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3316. 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 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3050 2477. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000120 0.000000195 -0.000000001 2 9 0.000000244 0.000000816 0.000000467 3 9 -0.000000009 0.000000749 0.000000101 4 8 -0.000000009 0.000000083 -0.000000135 5 7 0.000000236 0.000000095 0.000000494 6 7 0.000000384 -0.000000424 0.000000293 7 7 0.000000495 -0.000000066 0.000000704 8 7 -0.000000152 -0.000000140 -0.000000149 9 7 -0.000000420 -0.000001674 -0.000000881 10 6 0.000000487 -0.000000410 0.000000606 11 6 0.000000465 -0.000000119 0.000000690 12 6 0.000000344 0.000000126 0.000000356 13 6 0.000000081 0.000000429 0.000000136 14 6 -0.000000049 0.000000422 -0.000000019 15 6 -0.000000242 0.000000594 -0.000000194 16 6 -0.000000078 0.000000195 -0.000000127 17 6 -0.000000017 -0.000000121 -0.000000284 18 6 -0.000000157 -0.000000318 -0.000000034 19 6 -0.000000271 -0.000001546 -0.000000668 20 6 -0.000000232 -0.000000550 -0.000000368 21 6 -0.000000212 -0.000000756 -0.000000579 22 6 -0.000000304 -0.000001038 -0.000000500 23 6 -0.000000379 -0.000001114 -0.000000619 24 6 -0.000000373 -0.000000911 -0.000000809 25 6 -0.000000372 -0.000000624 -0.000000476 26 6 0.000000113 0.000000527 0.000000226 27 6 0.000000053 0.000000519 0.000000099 28 6 -0.000000002 0.000000774 0.000000238 29 6 0.000000167 0.000001008 0.000000368 30 6 0.000000233 0.000001015 0.000000444 31 6 0.000000130 0.000000826 0.000000375 32 1 0.000000497 -0.000000610 0.000000536 33 1 0.000000519 0.000000307 0.000000767 34 1 -0.000000067 -0.000000112 -0.000000009 35 1 0.000000020 0.000000602 0.000000147 36 1 -0.000000067 -0.000000231 -0.000000211 37 1 -0.000000089 -0.000000735 -0.000000292 38 1 -0.000000207 -0.000001245 -0.000000494 39 1 -0.000000391 -0.000001006 -0.000000717 40 1 -0.000000315 -0.000000482 -0.000000497 41 1 -0.000000054 0.000000346 -0.000000007 42 1 0.000000162 0.000001181 0.000000438 43 1 0.000000278 0.000001211 0.000000605 44 1 0.000000333 0.000000274 0.000000481 45 1 0.000000214 -0.000000025 0.000000334 46 1 -0.000000315 0.000000456 -0.000000358 47 1 -0.000000330 0.000000688 -0.000000314 48 1 -0.000000220 0.000000817 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001674 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000039 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= 1.00D-11 DEPred=-9.24D-12 R=-1.08D+00 Trust test=-1.08D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.77296365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.019387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975533 6.693351 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117576 10.929014 5.949308 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764183 4.213640 11.972958 10 6 0 3.042221 11.800589 5.588989 11 6 0 1.476784 12.202166 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116942 3.455190 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277521 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694082 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362633 10.059541 22 6 0 0.815617 5.789151 10.909369 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268882 5.361902 9.013071 25 6 0 1.328591 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053112 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996890 11.854821 6.094994 33 1 0 0.828066 12.596899 3.501721 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733753 7.069967 8.956131 37 1 0 -1.028776 6.770037 10.479513 38 1 0 0.624094 5.737055 11.975685 39 1 0 3.197508 4.971211 8.610944 40 1 0 1.519674 5.988948 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940588 11.085158 4.835918 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481165 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635041 48 1 0 -1.363554 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924575 5.184267 6.195306 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144406 9.009732 10.158720 10 C 7.206050 5.845273 6.167903 4.057590 2.080651 11 C 6.591855 4.021892 5.238929 3.800817 1.344810 12 C 4.083772 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159444 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042193 22 C 6.069738 9.945700 11.625137 6.959511 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992361 24 C 6.292598 9.302077 9.900029 5.603864 7.127844 25 C 4.977783 7.982730 8.962367 4.465696 6.104524 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991431 6.920445 6.814204 4.782423 3.122707 33 H 6.776755 3.415750 5.039141 4.288994 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732403 11.359610 6.576973 7.296812 38 H 6.766781 10.808870 12.674547 7.981884 8.802094 39 H 7.118225 9.741431 9.737791 5.790574 7.452476 40 H 4.921525 7.361531 7.951039 3.614003 5.602432 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170165 11.255056 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941734 0.000000 11 C 2.201628 1.321097 5.659482 11.329781 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295080 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031611 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236731 10.379944 6.482612 1.162374 9.093422 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536832 8.789893 3.730628 4.829831 7.715254 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182153 9.390760 5.085882 2.591265 8.158190 24 C 6.356279 8.521694 4.248215 3.509325 7.333422 25 C 5.523120 7.716502 2.867578 4.831462 6.634437 26 C 4.024338 4.365368 4.423073 11.339429 4.652799 27 C 4.398180 4.471400 5.180076 11.507104 4.775496 28 C 5.483728 5.047998 6.529368 12.820882 5.623638 29 C 6.175322 5.506984 7.203679 13.910731 6.298113 30 C 5.915783 5.416890 6.684519 13.782175 6.205060 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347624 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243615 5.022892 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921494 3.349247 7.712523 8.190134 37 H 6.907922 9.116530 4.071846 5.633649 8.111517 38 H 8.093463 10.325567 5.833746 3.490123 9.132561 39 H 6.614075 8.664838 4.888201 3.492588 7.469721 40 H 5.108767 7.194945 2.520197 5.646024 6.196322 41 H 4.187994 4.537493 4.923208 10.699307 4.577854 42 H 7.122988 6.232867 8.277094 14.912506 7.123506 43 H 6.712345 6.088902 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746533 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538480 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368304 8.960321 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277396 4.930074 5.474200 21 C 8.374805 6.405187 6.524093 6.142544 6.763528 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250477 7.671623 7.622057 7.537870 7.927693 24 C 8.360671 6.825201 6.589767 6.593713 6.867655 25 C 7.383527 5.626586 5.334350 5.232068 5.558025 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871528 4.948571 5.669219 37 H 8.621340 6.561114 6.817603 6.309314 7.040846 38 H 10.093659 8.347071 8.552879 8.271608 8.857404 39 H 8.606970 7.280587 6.930193 7.069575 7.210347 40 H 6.829413 5.136021 4.615315 4.607078 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959216 12.722951 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761401 7.935458 7.048820 8.888705 7.142674 33 H 5.722139 7.618951 7.213452 11.283109 8.076520 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135195 5.003139 9.874839 6.123339 45 H 2.552589 3.919489 3.531079 8.120777 4.475382 46 H 2.763942 4.792923 4.183515 8.565968 5.078979 47 H 2.689585 4.480677 4.392892 9.428876 5.578476 48 H 3.434301 5.703896 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915834 6.705356 27 C 8.696276 9.603531 9.356625 8.133946 7.049410 28 C 10.079061 10.986583 10.715478 9.471075 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372108 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180201 9.137470 7.875342 32 H 7.923968 8.372040 8.095478 7.325243 6.817655 33 H 9.097275 10.060757 10.115150 9.208480 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213620 12.314745 11.265671 10.002675 44 H 7.090141 8.247348 8.556995 7.778494 6.542493 45 H 5.418989 6.518325 6.813467 6.092263 4.902043 46 H 6.434170 7.420875 7.299973 6.144544 4.914867 47 H 6.773752 7.929633 8.085246 7.122455 5.811281 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429622 7.194196 7.206742 33 H 3.141598 3.656998 4.065582 4.061802 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336208 9.142073 10.511759 11.159758 10.518169 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137896 8.171044 9.453987 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461098 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739707 8.543074 5.218980 5.204583 37 H 9.141236 8.386678 9.278457 5.635001 6.814611 38 H 11.036375 9.131557 10.904454 7.023340 8.939192 39 H 9.432236 7.372456 9.479954 5.012389 8.078925 40 H 7.115645 6.447251 7.558677 2.743528 5.623995 41 H 3.368800 5.267272 4.217339 3.169807 4.519809 42 H 3.389592 7.975384 4.828809 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238248 2.643507 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722866 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087212 7.322792 5.421513 42 H 11.087156 12.242924 13.917222 11.564558 9.479907 43 H 9.721110 11.165597 13.133866 11.535422 9.225514 44 H 6.026056 7.104802 9.056859 8.291864 6.097308 45 H 4.824826 5.524768 7.339113 6.661957 4.586996 46 H 5.804357 6.869488 8.445816 6.372181 4.036742 47 H 5.371368 6.958484 8.858192 7.542244 5.155838 48 H 6.700588 8.106203 9.917878 8.081843 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830838492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000032 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2653 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000001 0.000000264 -0.000000079 2 9 0.000000265 0.000000813 0.000000491 3 9 -0.000000007 0.000000737 0.000000103 4 8 -0.000000082 0.000000068 0.000000088 5 7 0.000000499 -0.000000193 0.000000491 6 7 0.000000296 -0.000000228 0.000000507 7 7 0.000000615 -0.000000230 0.000000705 8 7 -0.000000226 0.000000034 -0.000000295 9 7 -0.000000514 -0.000001655 -0.000000948 10 6 0.000000394 -0.000000400 0.000000493 11 6 0.000000463 0.000000255 0.000000627 12 6 0.000000151 0.000000113 0.000000390 13 6 0.000000014 0.000000152 0.000000114 14 6 -0.000000067 0.000000460 0.000000066 15 6 -0.000000237 0.000000618 -0.000000249 16 6 0.000000064 0.000000115 0.000000033 17 6 -0.000000229 -0.000000160 -0.000000029 18 6 -0.000000063 -0.000000208 -0.000000546 19 6 -0.000000265 -0.000001486 -0.000000672 20 6 -0.000000186 -0.000000598 -0.000000398 21 6 -0.000000173 -0.000000833 -0.000000208 22 6 -0.000000288 -0.000001083 -0.000000507 23 6 -0.000000355 -0.000001136 -0.000000741 24 6 -0.000000320 -0.000000924 -0.000000586 25 6 -0.000000216 -0.000000649 -0.000000559 26 6 0.000000067 0.000000571 0.000000196 27 6 -0.000000037 0.000000555 0.000000175 28 6 0.000000110 0.000000741 0.000000180 29 6 0.000000113 0.000001019 0.000000355 30 6 0.000000170 0.000001035 0.000000501 31 6 0.000000264 0.000000739 0.000000420 32 1 0.000000449 -0.000000626 0.000000532 33 1 0.000000499 0.000000292 0.000000719 34 1 -0.000000072 0.000000018 -0.000000240 35 1 0.000000049 0.000000579 0.000000141 36 1 -0.000000183 -0.000000238 -0.000000151 37 1 -0.000000154 -0.000000767 -0.000000292 38 1 -0.000000238 -0.000001273 -0.000000534 39 1 -0.000000409 -0.000000963 -0.000000738 40 1 -0.000000300 -0.000000456 -0.000000488 41 1 -0.000000047 0.000000345 -0.000000017 42 1 0.000000163 0.000001188 0.000000408 43 1 0.000000288 0.000001212 0.000000586 44 1 0.000000348 0.000000308 0.000000533 45 1 0.000000258 -0.000000058 0.000000268 46 1 -0.000000337 0.000000450 -0.000000363 47 1 -0.000000304 0.000000702 -0.000000315 48 1 -0.000000226 0.000000780 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001655 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000044 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= -2.50D-11 DEPred=-1.02D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.44165054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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-0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12632 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-1.269116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693358 2 9 0 -1.999297 10.813152 2.800566 3 9 0 2.382591 9.366898 -0.039973 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112734 11.201112 5.092204 6 7 0 2.117570 10.929030 5.949319 7 7 0 2.699245 12.613260 4.557533 8 7 0 -0.488849 7.381095 6.490154 9 7 0 3.764182 4.213627 11.972954 10 6 0 3.042223 11.800593 5.588995 11 6 0 1.476802 12.202157 4.271305 12 6 0 -0.110675 10.433592 5.114459 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352212 8.341267 4.377543 15 6 0 -1.363543 7.116948 3.455199 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032605 7.768894 19 6 0 2.979997 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.115000 6.362593 10.059539 22 6 0 0.815601 5.789108 10.909365 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268900 5.361936 9.013076 25 6 0 1.328609 5.934769 8.171812 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182919 9.292702 1.975275 28 6 0 1.296061 9.724342 0.662982 29 6 0 0.330571 10.509345 0.053106 30 6 0 -0.787962 10.870525 0.796541 31 6 0 -0.899102 10.438700 2.107755 32 1 0 3.996886 11.854829 6.095009 33 1 0 0.828094 12.596879 3.501690 34 1 0 0.904309 7.985735 5.327962 35 1 0 -2.211720 8.974576 4.140780 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028807 6.769966 10.479509 38 1 0 0.624063 5.736980 11.975676 39 1 0 3.197538 4.971274 8.610951 40 1 0 1.519705 5.989015 7.105931 41 1 0 1.957298 8.680197 2.419937 42 1 0 0.453404 10.828069 -0.975823 43 1 0 -1.576000 11.482663 0.371975 44 1 0 -0.940585 11.085171 4.835911 45 1 0 -0.253853 10.109023 6.146632 46 1 0 -0.481170 6.499094 3.637257 47 1 0 -2.256681 6.513203 3.635054 48 1 0 -1.363561 7.424955 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439571 3.884180 5.596081 2.841713 0.000000 6 N 5.924568 5.184270 6.195330 3.083107 1.348469 7 N 7.625231 5.329504 5.637038 4.488320 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684799 13.144406 9.009736 10.158732 10 C 7.206046 5.845280 6.167923 4.057589 2.080651 11 C 6.591860 4.021899 5.238918 3.800802 1.344810 12 C 4.083775 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712788 3.807184 5.595715 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331305 9.521313 4.976122 5.916621 18 C 2.540814 6.345494 8.773193 4.072118 5.333793 19 C 8.183773 11.568654 12.244535 7.975557 9.159455 20 C 3.979954 7.629232 9.471603 4.749110 6.043879 21 C 4.695788 8.720707 10.828847 6.073246 7.042230 22 C 6.069737 9.945717 11.625147 6.959524 7.950939 23 C 6.759703 10.211079 11.205364 6.762101 7.992371 24 C 6.292600 9.302072 9.900017 5.603855 7.127827 25 C 4.977785 7.982723 8.962354 4.465684 6.104503 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146148 30 C 6.920198 2.342378 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920452 6.814232 4.782425 3.122707 33 H 6.776767 3.415757 5.039109 4.288973 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601076 6.039943 6.840447 37 H 4.419717 8.732433 11.359630 6.576997 7.296870 38 H 6.766780 10.808894 12.674563 7.981903 8.802143 39 H 7.118228 9.741418 9.737768 5.790555 7.452441 40 H 4.921529 7.361511 7.951013 3.613973 5.602381 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115131 43 H 7.361163 2.554501 4.507395 5.764526 5.439589 44 H 4.149059 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649286 5.472426 2.619526 5.173623 47 H 3.462972 4.387731 6.570559 3.938630 5.954220 48 H 4.608686 3.469744 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424524 0.000000 9 N 9.170177 11.255061 7.627728 0.000000 10 C 1.320773 1.357193 5.728222 9.941741 0.000000 11 C 2.201628 1.321097 5.659480 11.329789 2.085211 12 C 2.430539 3.599551 3.369464 10.037003 3.469098 13 C 3.295086 4.407246 2.966601 10.004538 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733302 6.923209 3.169513 10.357364 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020390 8.031615 2.305366 7.756217 7.336377 18 C 5.232960 7.358982 1.377499 6.858758 6.538022 19 C 8.236742 10.379948 6.482614 1.162374 9.093428 20 C 5.620834 7.858187 2.461103 5.390009 6.842566 21 C 6.536866 8.789930 3.730632 4.829831 7.715287 22 C 7.260577 9.511200 4.874981 3.508204 8.330795 23 C 7.182162 9.390764 5.085883 2.591265 8.158194 24 C 6.356260 8.521663 4.248213 3.509325 7.333394 25 C 5.523095 7.716469 2.867575 4.831462 6.634404 26 C 4.024351 4.365369 4.423074 11.339434 4.652808 27 C 4.398199 4.471398 5.180075 11.507107 4.775510 28 C 5.483749 5.047999 6.529367 12.820884 5.623656 29 C 6.175340 5.506990 7.203678 13.910735 6.298131 30 C 5.915797 5.416899 6.684520 13.782181 6.205075 31 C 4.909006 4.866027 5.359354 12.562639 5.432111 32 H 2.100039 2.150098 6.347618 9.643255 1.081838 33 H 3.230380 2.148553 6.153833 12.274439 3.145358 34 H 3.243620 5.022882 1.912372 8.158652 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921500 3.349247 7.712526 8.190133 37 H 6.907976 9.116593 4.071854 5.633648 8.111574 38 H 8.093512 10.325621 5.833751 3.490123 9.132612 39 H 6.614036 8.664782 4.888197 3.492589 7.469669 40 H 5.108712 7.194878 2.520190 5.646024 6.196257 41 H 4.188015 4.537486 4.923207 10.699309 4.577866 42 H 7.123007 6.232875 8.277093 14.912509 7.123526 43 H 6.712357 6.088914 7.445594 14.694868 6.974695 44 H 3.258276 3.957387 4.081759 10.967694 4.116032 45 H 2.516940 4.185358 2.759497 9.211206 3.746530 46 H 5.632353 6.953054 2.986135 9.629653 6.658038 47 H 6.632452 7.913461 3.468437 10.538473 7.736457 48 H 6.078369 6.931864 4.176264 11.318946 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205953 4.782511 4.812234 3.912267 4.669648 18 C 6.666157 4.379557 4.264954 3.667700 4.343321 19 C 10.368312 8.960334 8.921266 8.914422 9.256570 20 C 7.381185 5.359485 5.277401 4.930074 5.474197 21 C 8.374843 6.405221 6.524111 6.142549 6.763521 22 C 9.253552 7.483993 7.589964 7.340137 7.878859 23 C 9.250484 7.671637 7.622062 7.537871 7.927690 24 C 8.360648 6.825194 6.589760 6.593711 6.867656 25 C 7.383500 5.626575 5.334340 5.232065 5.558027 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717935 3.581828 2.532475 3.619808 3.661769 28 C 4.380893 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626285 7.625636 33 H 1.081173 2.856943 3.581274 4.861182 5.902125 34 H 4.384346 2.658529 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125005 5.740464 5.871531 4.948570 5.669215 37 H 8.621403 6.561165 6.817631 6.309324 7.040837 38 H 10.093712 8.347114 8.552901 8.271614 8.857394 39 H 8.606924 7.280567 6.930178 7.069570 7.210351 40 H 6.829355 5.135987 4.615290 4.607070 4.786774 41 H 4.007822 3.822480 2.724038 3.860046 3.813594 42 H 5.519765 6.129056 5.434472 6.172760 6.058685 43 H 5.004203 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812214 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063052 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607512 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719593 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798746 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750406 10.284736 6.757690 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213552 7.959218 12.722956 9.089302 31 C 4.527306 6.851786 6.606906 11.482589 7.761154 32 H 6.761395 7.935452 7.048815 8.888709 7.142672 33 H 5.722140 7.618965 7.213460 11.283116 8.076528 34 H 2.428645 4.176597 3.161359 7.096288 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737998 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646564 2.673443 3.406810 39 H 6.183016 5.881498 4.632037 2.674446 3.407197 40 H 3.778865 4.033093 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774742 8.661646 13.617507 9.866470 44 H 3.378942 5.135207 5.003151 9.874855 6.123353 45 H 2.552589 3.919497 3.531090 8.120794 4.475396 46 H 2.763942 4.792919 4.183511 8.565963 5.078975 47 H 2.689583 4.480670 4.392886 9.428869 5.578469 48 H 3.434301 5.703892 5.399615 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031573 9.072285 9.025013 7.915825 6.705345 27 C 8.696289 9.603544 9.356627 8.133936 7.049397 28 C 10.079073 10.986595 10.715479 9.471065 8.410972 29 C 10.840793 11.847964 11.703194 10.513515 9.372097 30 C 10.323635 11.430722 11.448785 10.353762 9.123386 31 C 8.969968 10.100854 10.180206 9.137463 7.875333 32 H 7.923999 8.372071 8.095480 7.325211 6.817619 33 H 9.097314 10.060793 10.115157 9.208458 8.151335 34 H 5.105036 5.998758 5.843250 4.725092 3.531851 35 H 6.800765 8.070045 8.397788 7.540981 6.166326 36 H 2.928438 4.248956 5.272061 5.286508 4.290296 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247983 9.040589 8.662396 7.387654 6.404427 42 H 11.918169 12.914333 12.740726 11.530513 10.411032 43 H 11.054344 12.213636 12.314750 11.265664 10.002666 44 H 7.090177 8.247382 8.557011 7.778490 6.542485 45 H 5.419027 6.518360 6.813483 6.092258 4.902034 46 H 6.434160 7.420866 7.299968 6.144546 4.914870 47 H 6.773735 7.929617 8.085240 7.122458 5.811287 48 H 7.826405 8.928556 8.928057 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608486 6.429646 7.194220 7.206760 33 H 3.141580 3.656970 4.065554 4.061781 3.593016 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594867 10.024136 9.209195 37 H 8.336234 9.142097 10.511782 11.159783 10.518197 38 H 10.051653 10.628429 12.013646 12.845595 12.382252 39 H 8.137879 8.171024 9.453967 10.588978 10.571205 40 H 5.884046 6.111580 7.450791 8.461074 8.304388 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321327 3.651797 4.733612 5.439409 5.222374 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471037 0.000000 33 H 3.095803 4.161392 0.000000 34 H 4.431598 5.012214 4.960215 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849495 8.739701 8.543090 5.218980 5.204583 37 H 9.141264 8.386732 9.278522 5.635022 6.814623 38 H 11.036398 9.131608 10.904508 7.023357 8.939200 39 H 9.432220 7.372399 9.479909 5.012374 8.078920 40 H 7.115623 6.447183 7.558621 2.743498 5.623988 41 H 3.368800 5.267292 4.217308 3.169806 4.519809 42 H 3.389592 7.975410 4.828789 6.929638 6.059533 43 H 2.135646 7.996793 4.100764 6.553033 4.571491 44 H 2.804011 5.153283 2.682095 3.640364 2.560000 45 H 4.103360 4.595572 3.788899 2.553412 3.023848 46 H 4.246709 7.401178 6.238232 2.643508 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063949 7.871557 5.722852 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305972 0.000000 38 H 4.708442 2.457144 0.000000 39 H 6.301104 4.958710 4.304702 0.000000 40 H 4.762734 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804687 10.087229 7.322770 5.421484 42 H 11.087157 12.242948 13.917243 11.564539 9.479883 43 H 9.721112 11.165625 13.133889 11.535406 9.225493 44 H 6.026068 7.104856 9.056904 8.291847 6.097280 45 H 4.824834 5.524824 7.339159 6.661939 4.586963 46 H 5.804353 6.869476 8.445803 6.372186 4.036754 47 H 5.371360 6.958460 8.858171 7.542254 5.155856 48 H 6.700584 8.106197 9.917871 8.081845 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057778 4.762345 4.402298 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828025370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000035 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000128 0.000000182 0.000000025 2 9 0.000000234 0.000000818 0.000000472 3 9 -0.000000018 0.000000752 0.000000109 4 8 0.000000002 0.000000077 -0.000000154 5 7 0.000000193 0.000000115 0.000000493 6 7 0.000000407 -0.000000448 0.000000291 7 7 0.000000466 -0.000000075 0.000000716 8 7 -0.000000106 -0.000000175 -0.000000096 9 7 -0.000000388 -0.000001690 -0.000000853 10 6 0.000000496 -0.000000391 0.000000598 11 6 0.000000495 -0.000000130 0.000000683 12 6 0.000000366 0.000000125 0.000000343 13 6 0.000000109 0.000000442 0.000000152 14 6 -0.000000045 0.000000408 -0.000000040 15 6 -0.000000243 0.000000601 -0.000000190 16 6 -0.000000127 0.000000225 -0.000000168 17 6 0.000000014 -0.000000116 -0.000000303 18 6 -0.000000196 -0.000000331 0.000000030 19 6 -0.000000379 -0.000001486 -0.000000767 20 6 -0.000000236 -0.000000548 -0.000000358 21 6 -0.000000199 -0.000000755 -0.000000619 22 6 -0.000000250 -0.000001060 -0.000000517 23 6 -0.000000367 -0.000001119 -0.000000600 24 6 -0.000000374 -0.000000921 -0.000000756 25 6 -0.000000394 -0.000000621 -0.000000444 26 6 0.000000116 0.000000522 0.000000233 27 6 0.000000079 0.000000512 0.000000073 28 6 -0.000000020 0.000000786 0.000000231 29 6 0.000000176 0.000001001 0.000000379 30 6 0.000000247 0.000001012 0.000000433 31 6 0.000000103 0.000000848 0.000000352 32 1 0.000000491 -0.000000612 0.000000534 33 1 0.000000519 0.000000307 0.000000773 34 1 -0.000000077 -0.000000118 0.000000008 35 1 0.000000015 0.000000613 0.000000145 36 1 -0.000000046 -0.000000227 -0.000000242 37 1 -0.000000081 -0.000000734 -0.000000293 38 1 -0.000000202 -0.000001243 -0.000000505 39 1 -0.000000398 -0.000001005 -0.000000710 40 1 -0.000000312 -0.000000484 -0.000000507 41 1 -0.000000055 0.000000345 -0.000000004 42 1 0.000000162 0.000001179 0.000000446 43 1 0.000000279 0.000001210 0.000000608 44 1 0.000000326 0.000000275 0.000000475 45 1 0.000000201 -0.000000027 0.000000355 46 1 -0.000000305 0.000000454 -0.000000355 47 1 -0.000000335 0.000000686 -0.000000312 48 1 -0.000000220 0.000000822 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000044 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= 7.41D-11 DEPred=-1.27D-11 R=-5.84D+00 Trust test=-5.84D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.60906947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 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0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.348204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975532 6.693350 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366915 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112729 11.201106 5.092209 6 7 0 2.117577 10.929013 5.949307 7 7 0 2.699227 12.613271 4.557545 8 7 0 -0.488851 7.381085 6.490148 9 7 0 3.764183 4.213641 11.972959 10 6 0 3.042221 11.800588 5.588988 11 6 0 1.476784 12.202167 4.271323 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116942 3.455190 16 6 0 -1.474795 7.893210 5.807157 17 6 0 -2.183721 7.277520 8.049443 18 6 0 -0.864190 7.032598 7.768890 19 6 0 2.979997 4.694083 11.262085 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114983 6.362634 10.059541 22 6 0 0.815618 5.789152 10.909369 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268882 5.361902 9.013071 25 6 0 1.328591 5.934731 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509358 0.053112 30 6 0 -0.787958 10.870533 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996890 11.854820 6.094993 33 1 0 0.828065 12.596900 3.501723 34 1 0 0.904310 7.985725 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733753 7.069966 8.956131 37 1 0 -1.028776 6.770038 10.479513 38 1 0 0.624095 5.737057 11.975685 39 1 0 3.197507 4.971210 8.610944 40 1 0 1.519673 5.988946 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453412 10.828087 -0.975815 43 1 0 -1.575996 11.482672 0.371982 44 1 0 -0.940588 11.085158 4.835919 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635041 48 1 0 -1.363554 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924575 5.184266 6.195305 3.083099 1.348469 7 N 7.625230 5.329496 5.637039 4.488333 2.190217 8 N 2.553774 5.260561 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144406 9.009732 10.158719 10 C 7.206051 5.845273 6.167903 4.057590 2.080651 11 C 6.591855 4.021892 5.238930 3.800818 1.344810 12 C 4.083773 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159443 20 C 3.979953 7.629226 9.471604 4.749107 6.043870 21 C 4.695788 8.720688 10.828837 6.073231 7.042192 22 C 6.069737 9.945699 11.625137 6.959511 7.950904 23 C 6.759702 10.211072 11.205365 6.762098 7.992360 24 C 6.292598 9.302077 9.900030 5.603864 7.127844 25 C 4.977783 7.982730 8.962368 4.465696 6.104524 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991432 6.920445 6.814203 4.782423 3.122707 33 H 6.776755 3.415750 5.039142 4.288995 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732402 11.359609 6.576973 7.296811 38 H 6.766781 10.808869 12.674546 7.981884 8.802093 39 H 7.118225 9.741432 9.737792 5.790575 7.452476 40 H 4.921524 7.361531 7.951040 3.614004 5.602432 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115125 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149052 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649287 5.472431 2.619522 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469747 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170164 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941734 0.000000 11 C 2.201628 1.321097 5.659482 11.329781 2.085210 12 C 2.430540 3.599550 3.369459 10.036988 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923214 3.169514 10.357368 6.774980 16 C 4.705469 6.423626 1.304161 8.888376 5.976507 17 C 6.020393 8.031611 2.305366 7.756216 7.336379 18 C 5.232960 7.358980 1.377499 6.858758 6.538024 19 C 8.236731 10.379944 6.482613 1.162374 9.093421 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536831 8.789892 3.730628 4.829831 7.715253 22 C 7.260543 9.511165 4.874978 3.508204 8.330761 23 C 7.182152 9.390760 5.085882 2.591265 8.158189 24 C 6.356278 8.521694 4.248215 3.509325 7.333422 25 C 5.523120 7.716503 2.867578 4.831462 6.634437 26 C 4.024338 4.365369 4.423073 11.339429 4.652798 27 C 4.398180 4.471400 5.180076 11.507104 4.775496 28 C 5.483727 5.047998 6.529368 12.820882 5.623637 29 C 6.175322 5.506984 7.203679 13.910731 6.298112 30 C 5.915783 5.416890 6.684519 13.782175 6.205060 31 C 4.908995 4.866021 5.359353 12.562633 5.432100 32 H 2.100039 2.150098 6.347624 9.643249 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243614 5.022892 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921494 3.349247 7.712523 8.190135 37 H 6.907921 9.116528 4.071846 5.633649 8.111516 38 H 8.093462 10.325565 5.833746 3.490123 9.132559 39 H 6.614075 8.664839 4.888201 3.492588 7.469722 40 H 5.108768 7.194946 2.520197 5.646024 6.196323 41 H 4.187993 4.537493 4.923208 10.699308 4.577853 42 H 7.122987 6.232867 8.277094 14.912506 7.123506 43 H 6.712345 6.088902 7.445593 14.694862 6.974680 44 H 3.258280 3.957383 4.081752 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746534 46 H 5.632345 6.953062 2.986137 9.629658 6.658036 47 H 6.632448 7.913464 3.468440 10.538481 7.736456 48 H 6.078359 6.931866 4.176265 11.318949 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343325 19 C 10.368304 8.960320 8.921260 8.914421 9.256574 20 C 7.381178 5.359473 5.277396 4.930074 5.474201 21 C 8.374804 6.405186 6.524093 6.142544 6.763529 22 C 9.253516 7.483961 7.589948 7.340133 7.878867 23 C 9.250476 7.671623 7.622057 7.537870 7.927694 24 C 8.360671 6.825201 6.589767 6.593713 6.867656 25 C 7.383527 5.626586 5.334350 5.232068 5.558025 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384357 2.658528 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621338 6.561113 6.817602 6.309314 7.040847 38 H 10.093657 8.347070 8.552878 8.271608 8.857404 39 H 8.606971 7.280587 6.930194 7.069575 7.210348 40 H 6.829414 5.136021 4.615316 4.607078 4.786765 41 H 4.007837 3.822479 2.724037 3.860047 3.813596 42 H 5.519768 6.129056 5.434472 6.172761 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959216 12.722951 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761401 7.935459 7.048820 8.888705 7.142674 33 H 5.722140 7.618951 7.213452 11.283109 8.076519 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881494 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135195 5.003139 9.874839 6.123338 45 H 2.552589 3.919489 3.531079 8.120777 4.475382 46 H 2.763942 4.792923 4.183515 8.565969 5.078980 47 H 2.689585 4.480677 4.392892 9.428877 5.578476 48 H 3.434301 5.703896 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031556 9.072270 9.025009 7.915834 6.705356 27 C 8.696275 9.603531 9.356625 8.133946 7.049410 28 C 10.079060 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323618 11.430707 11.448781 10.353770 9.123395 31 C 8.969950 10.100838 10.180201 9.137470 7.875343 32 H 7.923967 8.372040 8.095478 7.325243 6.817656 33 H 9.097273 10.060756 10.115149 9.208480 8.151361 34 H 5.105022 5.998745 5.843246 4.725099 3.531863 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248959 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213620 12.314745 11.265671 10.002675 44 H 7.090140 8.247347 8.556994 7.778494 6.542493 45 H 5.418988 6.518324 6.813466 6.092262 4.902043 46 H 6.434170 7.420876 7.299973 6.144544 4.914867 47 H 6.773752 7.929633 8.085247 7.122455 5.811282 48 H 7.826410 8.928562 8.928060 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608465 6.429621 7.194195 7.206741 33 H 3.141599 3.656999 4.065583 4.061803 3.593028 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336207 9.142073 10.511758 11.159758 10.518169 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137897 8.171044 9.453988 10.588998 10.571222 40 H 5.884071 6.111607 7.450817 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012214 4.960230 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739708 8.543073 5.218980 5.204583 37 H 9.141235 8.386677 9.278455 5.635000 6.814611 38 H 11.036374 9.131556 10.904452 7.023339 8.939192 39 H 9.432237 7.372457 9.479955 5.012390 8.078926 40 H 7.115646 6.447252 7.558678 2.743528 5.623996 41 H 3.368800 5.267271 4.217340 3.169807 4.519809 42 H 3.389592 7.975383 4.828810 6.929638 6.059533 43 H 2.135645 7.996775 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023852 46 H 4.246712 7.401172 6.238249 2.643507 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722866 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087212 7.322793 5.421514 42 H 11.087156 12.242923 13.917222 11.564559 9.479907 43 H 9.721110 11.165596 13.133865 11.535422 9.225514 44 H 6.026056 7.104801 9.056858 8.291864 6.097308 45 H 4.824826 5.524767 7.339112 6.661957 4.586996 46 H 5.804357 6.869488 8.445817 6.372181 4.036742 47 H 5.371368 6.958484 8.858193 7.542245 5.155838 48 H 6.700588 8.106203 9.917878 8.081844 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830781817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000036 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2602 479. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000238 -0.000000021 2 9 0.000000247 0.000000817 0.000000503 3 9 -0.000000022 0.000000741 0.000000117 4 8 -0.000000072 0.000000073 0.000000071 5 7 0.000000522 -0.000000200 0.000000464 6 7 0.000000250 -0.000000230 0.000000498 7 7 0.000000623 -0.000000237 0.000000715 8 7 -0.000000056 -0.000000030 -0.000000237 9 7 -0.000000463 -0.000001689 -0.000000901 10 6 0.000000435 -0.000000381 0.000000482 11 6 0.000000425 0.000000245 0.000000657 12 6 0.000000163 0.000000156 0.000000384 13 6 0.000000035 0.000000135 0.000000136 14 6 -0.000000029 0.000000456 0.000000005 15 6 -0.000000244 0.000000607 -0.000000252 16 6 -0.000000103 0.000000179 -0.000000032 17 6 -0.000000208 -0.000000158 -0.000000066 18 6 -0.000000189 -0.000000204 -0.000000452 19 6 -0.000000414 -0.000001391 -0.000000809 20 6 -0.000000178 -0.000000597 -0.000000392 21 6 -0.000000178 -0.000000824 -0.000000222 22 6 -0.000000274 -0.000001084 -0.000000515 23 6 -0.000000267 -0.000001189 -0.000000666 24 6 -0.000000303 -0.000000941 -0.000000545 25 6 -0.000000233 -0.000000643 -0.000000561 26 6 0.000000059 0.000000565 0.000000206 27 6 -0.000000015 0.000000552 0.000000154 28 6 0.000000104 0.000000754 0.000000161 29 6 0.000000117 0.000001007 0.000000378 30 6 0.000000194 0.000001030 0.000000478 31 6 0.000000256 0.000000749 0.000000403 32 1 0.000000449 -0.000000632 0.000000529 33 1 0.000000500 0.000000295 0.000000724 34 1 -0.000000087 0.000000022 -0.000000240 35 1 0.000000033 0.000000590 0.000000146 36 1 -0.000000160 -0.000000226 -0.000000197 37 1 -0.000000136 -0.000000764 -0.000000294 38 1 -0.000000237 -0.000001258 -0.000000541 39 1 -0.000000421 -0.000000969 -0.000000749 40 1 -0.000000300 -0.000000469 -0.000000498 41 1 -0.000000048 0.000000342 -0.000000011 42 1 0.000000161 0.000001188 0.000000416 43 1 0.000000288 0.000001211 0.000000591 44 1 0.000000343 0.000000302 0.000000535 45 1 0.000000254 -0.000000077 0.000000279 46 1 -0.000000328 0.000000448 -0.000000356 47 1 -0.000000307 0.000000705 -0.000000309 48 1 -0.000000226 0.000000788 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000509 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 0.000000033 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -1.36D-12 DEPred=-1.35D-11 R= 1.01D-01 Trust test= 1.01D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.61914545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.977422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813151 2.800567 3 9 0 2.382595 9.366905 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112732 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949314 7 7 0 2.699237 12.613265 4.557538 8 7 0 -0.488849 7.381091 6.490152 9 7 0 3.764182 4.213631 11.972956 10 6 0 3.042222 11.800593 5.588992 11 6 0 1.476794 12.202162 4.271312 12 6 0 -0.110675 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341264 4.377541 15 6 0 -1.363541 7.116945 3.455196 16 6 0 -1.474793 7.893217 5.807161 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768893 19 6 0 2.979996 4.694075 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114993 6.362610 10.059540 22 6 0 0.815608 5.789126 10.909367 23 6 0 2.015264 5.284081 10.388635 24 6 0 2.268892 5.361921 9.013074 25 6 0 1.328601 5.934752 8.171809 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296064 9.724347 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870527 0.796543 31 6 0 -0.899101 10.438701 2.107756 32 1 0 3.996887 11.854827 6.095003 33 1 0 0.828082 12.596888 3.501703 34 1 0 0.904310 7.985732 5.327961 35 1 0 -2.211720 8.974573 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028794 6.769996 10.479511 38 1 0 0.624076 5.737012 11.975680 39 1 0 3.197525 4.971245 8.610948 40 1 0 1.519692 5.988986 7.105927 41 1 0 1.957300 8.680200 2.419938 42 1 0 0.453407 10.828076 -0.975820 43 1 0 -1.575999 11.482666 0.371977 44 1 0 -0.940586 11.085166 4.835914 45 1 0 -0.253853 10.109018 6.146634 46 1 0 -0.481167 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635050 48 1 0 -1.363558 7.424953 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596079 2.841715 0.000000 6 N 5.924570 5.184269 6.195320 3.083104 1.348469 7 N 7.625230 5.329501 5.637039 4.488325 2.190217 8 N 2.553774 5.260563 7.404806 2.760861 4.371711 9 N 9.343263 12.684797 13.144407 9.009736 10.158729 10 C 7.206047 5.845277 6.167915 4.057589 2.080651 11 C 6.591857 4.021896 5.238923 3.800809 1.344810 12 C 4.083774 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712789 3.807185 5.595716 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521314 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568652 12.244535 7.975556 9.159452 20 C 3.979954 7.629230 9.471604 4.749109 6.043876 21 C 4.695788 8.720700 10.828843 6.073240 7.042215 22 C 6.069737 9.945710 11.625143 6.959519 7.950926 23 C 6.759702 10.211076 11.205365 6.762101 7.992368 24 C 6.292599 9.302075 9.900023 5.603859 7.127836 25 C 4.977784 7.982726 8.962360 4.465689 6.104513 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991426 6.920449 6.814221 4.782424 3.122707 33 H 6.776762 3.415754 5.039122 4.288982 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840444 37 H 4.419718 8.732420 11.359622 6.576987 7.296846 38 H 6.766780 10.808885 12.674557 7.981896 8.802123 39 H 7.118227 9.741424 9.737779 5.790564 7.452458 40 H 4.921527 7.361520 7.951025 3.613987 5.602404 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149055 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839081 6.765771 2.721349 2.042556 46 H 4.205335 4.649287 5.472428 2.619524 5.173623 47 H 3.462974 4.387732 6.570560 3.938629 5.954220 48 H 4.608687 3.469746 4.877632 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424526 0.000000 9 N 9.170174 11.255061 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941741 0.000000 11 C 2.201628 1.321097 5.659481 11.329788 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407247 2.966601 10.004536 4.286285 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020391 8.031613 2.305366 7.756217 7.336377 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236739 10.379948 6.482613 1.162374 9.093427 20 C 5.620832 7.858187 2.461103 5.390009 6.842566 21 C 6.536852 8.789915 3.730631 4.829831 7.715274 22 C 7.260564 9.511187 4.874980 3.508204 8.330782 23 C 7.182159 9.390764 5.085883 2.591265 8.158194 24 C 6.356270 8.521678 4.248214 3.509325 7.333408 25 C 5.523107 7.716484 2.867576 4.831462 6.634419 26 C 4.024346 4.365369 4.423074 11.339433 4.652805 27 C 4.398192 4.471399 5.180075 11.507106 4.775505 28 C 5.483741 5.047999 6.529368 12.820884 5.623649 29 C 6.175333 5.506988 7.203679 13.910734 6.298124 30 C 5.915791 5.416895 6.684520 13.782179 6.205069 31 C 4.909002 4.866025 5.359354 12.562638 5.432106 32 H 2.100039 2.150098 6.347620 9.643255 1.081838 33 H 3.230380 2.148553 6.153833 12.274437 3.145358 34 H 3.243618 5.022886 1.912373 8.158650 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889745 8.921498 3.349247 7.712525 8.190133 37 H 6.907953 9.116566 4.071851 5.633648 8.111550 38 H 8.093492 10.325599 5.833749 3.490123 9.132591 39 H 6.614055 8.664808 4.888199 3.492589 7.469693 40 H 5.108737 7.194908 2.520193 5.646024 6.196286 41 H 4.188006 4.537489 4.923207 10.699309 4.577861 42 H 7.122999 6.232872 8.277093 14.912508 7.123518 43 H 6.712352 6.088909 7.445593 14.694866 6.974689 44 H 3.258277 3.957385 4.081756 10.967689 4.116032 45 H 2.516943 4.185358 2.759494 9.211201 3.746531 46 H 5.632350 6.953057 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538475 7.736457 48 H 6.078365 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912268 4.669649 18 C 6.666155 4.379554 4.264953 3.667700 4.343322 19 C 10.368310 8.960330 8.921264 8.914422 9.256571 20 C 7.381183 5.359481 5.277399 4.930074 5.474198 21 C 8.374827 6.405207 6.524104 6.142547 6.763524 22 C 9.253538 7.483981 7.589958 7.340136 7.878862 23 C 9.250482 7.671632 7.622061 7.537871 7.927691 24 C 8.360659 6.825198 6.589764 6.593712 6.867655 25 C 7.383513 5.626581 5.334345 5.232066 5.558026 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861184 5.902130 34 H 4.384350 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125000 5.740461 5.871530 4.948571 5.669216 37 H 8.621377 6.561144 6.817619 6.309320 7.040841 38 H 10.093691 8.347096 8.552892 8.271612 8.857398 39 H 8.606945 7.280577 6.930185 7.069572 7.210349 40 H 6.829381 5.136003 4.615302 4.607074 4.786770 41 H 4.007828 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606905 11.482587 7.761153 32 H 6.761397 7.935454 7.048817 8.888709 7.142673 33 H 5.722140 7.618959 7.213457 11.283115 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774740 8.661645 13.617505 9.866468 44 H 3.378940 5.135202 5.003146 9.874850 6.123348 45 H 2.552588 3.919494 3.531086 8.120788 4.475391 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480672 4.392888 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072279 9.025012 7.915830 6.705350 27 C 8.696284 9.603539 9.356626 8.133941 7.049403 28 C 10.079068 10.986591 10.715479 9.471070 8.410977 29 C 10.840787 11.847959 11.703193 10.513520 9.372103 30 C 10.323628 11.430716 11.448784 10.353766 9.123390 31 C 8.969961 10.100848 10.180205 9.137466 7.875338 32 H 7.923986 8.372059 8.095481 7.325226 6.817636 33 H 9.097298 10.060779 10.115155 9.208469 8.151347 34 H 5.105031 5.998753 5.843249 4.725096 3.531857 35 H 6.800762 8.070043 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247978 9.040585 8.662397 7.387659 6.404433 42 H 11.918163 12.914328 12.740726 11.530518 10.411037 43 H 11.054337 12.213630 12.314749 11.265667 10.002671 44 H 7.090162 8.247369 8.557005 7.778493 6.542489 45 H 5.419011 6.518346 6.813477 6.092261 4.902039 46 H 6.434164 7.420869 7.299970 6.144544 4.914868 47 H 6.773741 7.929623 8.085242 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608478 6.429637 7.194210 7.206753 33 H 3.141588 3.656982 4.065565 4.061790 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594867 10.024135 9.209194 37 H 8.336223 9.142087 10.511773 11.159773 10.518185 38 H 10.051644 10.628421 12.013639 12.845586 12.382243 39 H 8.137887 8.171033 9.453976 10.588987 10.571213 40 H 5.884057 6.111592 7.450802 8.461085 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651799 4.733615 5.439411 5.222376 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187354 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012214 4.960220 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849494 8.739703 8.543084 5.218980 5.204583 37 H 9.141252 8.386709 9.278495 5.635013 6.814618 38 H 11.036389 9.131587 10.904486 7.023350 8.939197 39 H 9.432228 7.372426 9.479930 5.012382 8.078922 40 H 7.115633 6.447214 7.558646 2.743511 5.623991 41 H 3.368800 5.267284 4.217321 3.169807 4.519809 42 H 3.389592 7.975400 4.828797 6.929638 6.059533 43 H 2.135646 7.996786 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023850 46 H 4.246711 7.401176 6.238239 2.643508 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063950 7.871553 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305981 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804679 10.087223 7.322780 5.421497 42 H 11.087156 12.242938 13.917234 11.564548 9.479894 43 H 9.721111 11.165614 13.133880 11.535413 9.225503 44 H 6.026063 7.104834 9.056886 8.291856 6.097293 45 H 4.824831 5.524801 7.339140 6.661948 4.586978 46 H 5.804354 6.869481 8.445808 6.372183 4.036748 47 H 5.371363 6.958470 8.858179 7.542249 5.155847 48 H 6.700586 8.106199 9.917874 8.081844 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394840 6.057780 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550200 5.130731 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828745018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000022 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2632 493. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000070 0.000000202 -0.000000008 2 9 0.000000245 0.000000817 0.000000478 3 9 -0.000000017 0.000000749 0.000000109 4 8 -0.000000011 0.000000086 -0.000000100 5 7 0.000000252 0.000000054 0.000000492 6 7 0.000000391 -0.000000419 0.000000345 7 7 0.000000490 -0.000000125 0.000000739 8 7 -0.000000111 -0.000000146 -0.000000165 9 7 -0.000000377 -0.000001707 -0.000000839 10 6 0.000000485 -0.000000364 0.000000549 11 6 0.000000508 -0.000000029 0.000000656 12 6 0.000000296 0.000000125 0.000000348 13 6 0.000000079 0.000000373 0.000000132 14 6 -0.000000047 0.000000418 -0.000000014 15 6 -0.000000240 0.000000606 -0.000000194 16 6 -0.000000151 0.000000208 -0.000000119 17 6 -0.000000054 -0.000000125 -0.000000260 18 6 -0.000000172 -0.000000284 -0.000000086 19 6 -0.000000556 -0.000001359 -0.000000927 20 6 -0.000000212 -0.000000557 -0.000000379 21 6 -0.000000186 -0.000000780 -0.000000460 22 6 -0.000000130 -0.000001115 -0.000000558 23 6 -0.000000285 -0.000001171 -0.000000569 24 6 -0.000000384 -0.000000942 -0.000000571 25 6 -0.000000305 -0.000000656 -0.000000477 26 6 0.000000099 0.000000532 0.000000230 27 6 0.000000058 0.000000519 0.000000094 28 6 0.000000012 0.000000776 0.000000214 29 6 0.000000164 0.000001005 0.000000377 30 6 0.000000229 0.000001018 0.000000449 31 6 0.000000130 0.000000824 0.000000363 32 1 0.000000482 -0.000000620 0.000000534 33 1 0.000000514 0.000000302 0.000000770 34 1 -0.000000066 -0.000000105 -0.000000035 35 1 0.000000023 0.000000602 0.000000145 36 1 -0.000000083 -0.000000232 -0.000000210 37 1 -0.000000109 -0.000000726 -0.000000297 38 1 -0.000000222 -0.000001230 -0.000000536 39 1 -0.000000432 -0.000000987 -0.000000732 40 1 -0.000000320 -0.000000480 -0.000000516 41 1 -0.000000054 0.000000343 -0.000000006 42 1 0.000000162 0.000001182 0.000000438 43 1 0.000000282 0.000001210 0.000000603 44 1 0.000000329 0.000000283 0.000000495 45 1 0.000000224 -0.000000038 0.000000333 46 1 -0.000000314 0.000000454 -0.000000357 47 1 -0.000000325 0.000000692 -0.000000314 48 1 -0.000000221 0.000000816 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001707 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000034 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= -4.77D-11 DEPred=-4.98D-12 R= 9.59D+00 Trust test= 9.59D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.58132606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 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0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.013938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975530 6.693349 2 9 0 -1.999296 10.813149 2.800569 3 9 0 2.382602 9.366919 -0.039967 4 8 0 1.081471 8.427442 4.474811 5 7 0 1.112728 11.201106 5.092211 6 7 0 2.117577 10.929011 5.949305 7 7 0 2.699222 12.613275 4.557548 8 7 0 -0.488851 7.381083 6.490146 9 7 0 3.764183 4.213643 11.972959 10 6 0 3.042220 11.800589 5.588987 11 6 0 1.476778 12.202170 4.271327 12 6 0 -0.110676 10.433579 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352211 8.341256 4.377536 15 6 0 -1.363537 7.116940 3.455188 16 6 0 -1.474795 7.893208 5.807155 17 6 0 -2.183721 7.277519 8.049442 18 6 0 -0.864190 7.032597 7.768889 19 6 0 2.979997 4.694084 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114978 6.362646 10.059542 22 6 0 0.815623 5.789165 10.909371 23 6 0 2.015263 5.284087 10.388635 24 6 0 2.268876 5.361890 9.013070 25 6 0 1.328586 5.934719 8.171803 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296069 9.724357 0.662988 29 6 0 0.330579 10.509361 0.053113 30 6 0 -0.787956 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996890 11.854820 6.094990 33 1 0 0.828056 12.596905 3.501731 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974565 4.140772 36 1 0 -2.733753 7.069965 8.956130 37 1 0 -1.028766 6.770060 10.479514 38 1 0 0.624105 5.737080 11.975688 39 1 0 3.197497 4.971188 8.610942 40 1 0 1.519664 5.988924 7.105917 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453414 10.828092 -0.975813 43 1 0 -1.575995 11.482674 0.371984 44 1 0 -0.940589 11.085155 4.835920 45 1 0 -0.253852 10.109005 6.146637 46 1 0 -0.481164 6.499087 3.637247 47 1 0 -2.256675 6.513194 3.635038 48 1 0 -1.363552 7.424951 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884176 5.596076 2.841719 0.000000 6 N 5.924576 5.184265 6.195300 3.083098 1.348469 7 N 7.625228 5.329493 5.637040 4.488336 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371710 9 N 9.343262 12.684790 13.144406 9.009732 10.158718 10 C 7.206050 5.845271 6.167898 4.057591 2.080651 11 C 6.591852 4.021890 5.238933 3.800822 1.344810 12 C 4.083771 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712791 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345489 8.773194 4.072117 5.333786 19 C 8.183771 11.568645 12.244535 7.975553 9.159442 20 C 3.979953 7.629225 9.471605 4.749107 6.043869 21 C 4.695789 8.720683 10.828833 6.073227 7.042182 22 C 6.069738 9.945695 11.625134 6.959507 7.950895 23 C 6.759701 10.211070 11.205365 6.762098 7.992359 24 C 6.292597 9.302079 9.900034 5.603868 7.127851 25 C 4.977782 7.982733 8.962372 4.465701 6.104532 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146141 30 C 6.920197 2.342378 3.607361 4.795110 4.708990 31 C 5.599936 1.353007 4.065834 3.683852 3.679083 32 H 7.991432 6.920443 6.814196 4.782422 3.122707 33 H 6.776751 3.415748 5.039151 4.289001 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241669 10.601077 6.039942 6.840439 37 H 4.419719 8.732393 11.359603 6.576965 7.296794 38 H 6.766782 10.808862 12.674541 7.981878 8.802078 39 H 7.118225 9.741437 9.737799 5.790581 7.452490 40 H 4.921523 7.361538 7.951048 3.614014 5.602450 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115124 43 H 7.361161 2.554501 4.507395 5.764526 5.439582 44 H 4.149048 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765770 2.721350 2.042557 46 H 4.205337 4.649288 5.472432 2.619522 5.173624 47 H 3.462978 4.387732 6.570563 3.938628 5.954221 48 H 4.608689 3.469748 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424530 0.000000 9 N 9.170163 11.255056 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941734 0.000000 11 C 2.201628 1.321097 5.659482 11.329780 2.085210 12 C 2.430540 3.599550 3.369458 10.036985 3.469098 13 C 3.295078 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357368 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020393 8.031609 2.305366 7.756215 7.336378 18 C 5.232959 7.358980 1.377499 6.858757 6.538024 19 C 8.236729 10.379944 6.482612 1.162374 9.093422 20 C 5.620828 7.858184 2.461103 5.390008 6.842565 21 C 6.536822 8.789882 3.730627 4.829831 7.715243 22 C 7.260534 9.511156 4.874977 3.508204 8.330752 23 C 7.182151 9.390761 5.085882 2.591265 8.158190 24 C 6.356287 8.521706 4.248216 3.509324 7.333434 25 C 5.523130 7.716515 2.867580 4.831462 6.634449 26 C 4.024335 4.365369 4.423073 11.339428 4.652796 27 C 4.398175 4.471402 5.180076 11.507104 4.775493 28 C 5.483722 5.047998 6.529368 12.820882 5.623633 29 C 6.175317 5.506982 7.203679 13.910731 6.298108 30 C 5.915779 5.416888 6.684519 13.782174 6.205056 31 C 4.908993 4.866019 5.359352 12.562632 5.432097 32 H 2.100039 2.150098 6.347625 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274430 3.145358 34 H 3.243613 5.022895 1.912373 8.158646 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921492 3.349247 7.712522 8.190135 37 H 6.907904 9.116509 4.071844 5.633649 8.111498 38 H 8.093448 10.325549 5.833745 3.490123 9.132544 39 H 6.614090 8.664859 4.888203 3.492588 7.469741 40 H 5.108787 7.194968 2.520200 5.646024 6.196346 41 H 4.187989 4.537496 4.923209 10.699307 4.577851 42 H 7.122982 6.232865 8.277094 14.912505 7.123501 43 H 6.712342 6.088899 7.445592 14.694861 6.974676 44 H 3.258280 3.957382 4.081750 10.967674 4.116033 45 H 2.516948 4.185358 2.759489 9.211185 3.746534 46 H 5.632343 6.953064 2.986136 9.629658 6.658036 47 H 6.632447 7.913465 3.468441 10.538482 7.736456 48 H 6.078357 6.931867 4.176265 11.318949 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519205 1.503191 2.479258 17 C 7.205941 4.782501 4.812230 3.912268 4.669653 18 C 6.666150 4.379546 4.264950 3.667700 4.343325 19 C 10.368303 8.960317 8.921259 8.914421 9.256574 20 C 7.381177 5.359471 5.277395 4.930074 5.474201 21 C 8.374793 6.405177 6.524088 6.142543 6.763531 22 C 9.253507 7.483952 7.589944 7.340132 7.878869 23 C 9.250476 7.671620 7.622056 7.537870 7.927694 24 C 8.360681 6.825205 6.589770 6.593714 6.867655 25 C 7.383537 5.626591 5.334354 5.232070 5.558024 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356187 4.392499 3.848308 4.420306 4.635637 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581289 4.861188 5.902141 34 H 4.384360 2.658528 1.921933 2.474185 3.066788 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621320 6.561098 6.817594 6.309311 7.040849 38 H 10.093642 8.347058 8.552872 8.271606 8.857407 39 H 8.606987 7.280595 6.930199 7.069577 7.210346 40 H 6.829434 5.136034 4.615324 4.607080 4.786762 41 H 4.007842 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004196 5.073351 4.697584 5.095393 5.348917 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762360 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541016 30 C 5.868765 8.213549 7.959215 12.722950 9.089298 31 C 4.527306 6.851783 6.606902 11.482582 7.761149 32 H 6.761402 7.935459 7.048821 8.888706 7.142675 33 H 5.722139 7.618947 7.213450 11.283108 8.076518 34 H 2.428648 4.176598 3.161359 7.096283 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738008 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661642 13.617500 9.866465 44 H 3.378935 5.135191 5.003135 9.874835 6.123335 45 H 2.552588 3.919486 3.531076 8.120773 4.475379 46 H 2.763942 4.792924 4.183516 8.565969 5.078981 47 H 2.689585 4.480679 4.392894 9.428878 5.578477 48 H 3.434301 5.703897 5.399619 10.234309 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031552 9.072266 9.025008 7.915837 6.705360 27 C 8.696272 9.603528 9.356625 8.133950 7.049414 28 C 10.079057 10.986580 10.715478 9.471080 8.410988 29 C 10.840774 11.847947 11.703191 10.513528 9.372113 30 C 10.323614 11.430703 11.448780 10.353773 9.123399 31 C 8.969946 10.100833 10.180200 9.137473 7.875346 32 H 7.923958 8.372031 8.095479 7.325256 6.817669 33 H 9.097263 10.060746 10.115149 9.208489 8.151370 34 H 5.105019 5.998742 5.843245 4.725102 3.531867 35 H 6.800756 8.070038 8.397786 7.540985 6.166331 36 H 2.928447 4.248961 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247967 9.040575 8.662396 7.387670 6.404445 42 H 11.918151 12.914316 12.740724 11.530527 10.411047 43 H 11.054322 12.213616 12.314744 11.265674 10.002678 44 H 7.090130 8.247338 8.556991 7.778497 6.542496 45 H 5.418977 6.518315 6.813462 6.092266 4.902048 46 H 6.434173 7.420878 7.299974 6.144543 4.914865 47 H 6.773757 7.929638 8.085248 7.122453 5.811279 48 H 7.826412 8.928563 8.928060 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623580 5.608461 6.429615 7.194190 7.206736 33 H 3.141604 3.657007 4.065591 4.061808 3.593030 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336199 9.142066 10.511752 11.159750 10.518161 38 H 10.051625 10.628404 12.013621 12.845568 12.382222 39 H 8.137903 8.171051 9.453995 10.589004 10.571228 40 H 5.884080 6.111616 7.450825 8.461106 8.304418 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926234 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012214 4.960234 0.000000 35 H 2.828393 7.117700 4.771788 3.478054 0.000000 36 H 7.849492 8.739709 8.543069 5.218980 5.204584 37 H 9.141227 8.386659 9.278436 5.634994 6.814607 38 H 11.036368 9.131541 10.904437 7.023334 8.939190 39 H 9.432242 7.372478 9.479971 5.012396 8.078927 40 H 7.115653 6.447275 7.558696 2.743539 5.623998 41 H 3.368800 5.267267 4.217348 3.169807 4.519809 42 H 3.389592 7.975377 4.828815 6.929638 6.059533 43 H 2.135645 7.996770 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682081 3.640361 2.559998 45 H 4.103362 4.595579 3.788892 2.553410 3.023853 46 H 4.246713 7.401171 6.238254 2.643507 3.062083 47 H 4.425518 8.584370 6.822381 3.876358 2.513193 48 H 3.063952 7.871545 5.722871 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305997 0.000000 38 H 4.708452 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762718 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804659 10.087207 7.322800 5.421523 42 H 11.087156 12.242916 13.917216 11.564565 9.479915 43 H 9.721109 11.165588 13.133858 11.535428 9.225521 44 H 6.026052 7.104785 9.056845 8.291872 6.097319 45 H 4.824823 5.524750 7.339099 6.661965 4.587008 46 H 5.804358 6.869492 8.445820 6.372179 4.036737 47 H 5.371370 6.958491 8.858199 7.542241 5.155831 48 H 6.700590 8.106205 9.917880 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057783 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821752 48 H 3.550200 5.130734 4.544282 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831285376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000031 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3140 1526. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000041 0.000000258 -0.000000070 2 9 0.000000269 0.000000810 0.000000493 3 9 -0.000000023 0.000000741 0.000000115 4 8 -0.000000057 0.000000091 0.000000057 5 7 0.000000541 -0.000000119 0.000000425 6 7 0.000000236 -0.000000259 0.000000499 7 7 0.000000559 -0.000000204 0.000000654 8 7 -0.000000083 -0.000000049 -0.000000166 9 7 -0.000000448 -0.000001697 -0.000000888 10 6 0.000000447 -0.000000409 0.000000533 11 6 0.000000425 0.000000193 0.000000662 12 6 0.000000171 0.000000150 0.000000384 13 6 0.000000028 0.000000166 0.000000133 14 6 -0.000000043 0.000000443 0.000000029 15 6 -0.000000245 0.000000612 -0.000000252 16 6 -0.000000161 0.000000199 -0.000000050 17 6 -0.000000132 -0.000000169 -0.000000080 18 6 -0.000000112 -0.000000243 -0.000000402 19 6 -0.000000332 -0.000001442 -0.000000731 20 6 -0.000000200 -0.000000581 -0.000000429 21 6 -0.000000178 -0.000000811 -0.000000287 22 6 -0.000000350 -0.000001048 -0.000000492 23 6 -0.000000292 -0.000001174 -0.000000705 24 6 -0.000000315 -0.000000924 -0.000000643 25 6 -0.000000281 -0.000000627 -0.000000532 26 6 0.000000069 0.000000557 0.000000201 27 6 -0.000000011 0.000000550 0.000000150 28 6 0.000000107 0.000000748 0.000000170 29 6 0.000000119 0.000001008 0.000000371 30 6 0.000000185 0.000001033 0.000000485 31 6 0.000000221 0.000000764 0.000000413 32 1 0.000000471 -0.000000626 0.000000540 33 1 0.000000526 0.000000282 0.000000748 34 1 -0.000000092 -0.000000000 -0.000000211 35 1 0.000000041 0.000000585 0.000000144 36 1 -0.000000169 -0.000000229 -0.000000186 37 1 -0.000000135 -0.000000770 -0.000000292 38 1 -0.000000239 -0.000001266 -0.000000525 39 1 -0.000000407 -0.000000971 -0.000000747 40 1 -0.000000294 -0.000000467 -0.000000488 41 1 -0.000000051 0.000000344 -0.000000013 42 1 0.000000161 0.000001188 0.000000414 43 1 0.000000290 0.000001210 0.000000589 44 1 0.000000344 0.000000298 0.000000540 45 1 0.000000257 -0.000000078 0.000000275 46 1 -0.000000325 0.000000445 -0.000000358 47 1 -0.000000307 0.000000703 -0.000000311 48 1 -0.000000226 0.000000787 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000030 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= -3.18D-12 DEPred=-1.01D-11 R= 3.14D-01 Trust test= 3.14D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.95600668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 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0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-7.363062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112731 11.201110 5.092206 6 7 0 2.117572 10.929025 5.949313 7 7 0 2.699234 12.613268 4.557538 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764180 4.213630 11.972956 10 6 0 3.042220 11.800595 5.588992 11 6 0 1.476791 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341263 4.377541 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979995 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114990 6.362616 10.059540 22 6 0 0.815610 5.789132 10.909368 23 6 0 2.015263 5.284081 10.388635 24 6 0 2.268889 5.361914 9.013073 25 6 0 1.328599 5.934746 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292705 1.975276 28 6 0 1.296065 9.724348 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854830 6.095001 33 1 0 0.828077 12.596890 3.501706 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028788 6.770007 10.479512 38 1 0 0.624081 5.737022 11.975682 39 1 0 3.197519 4.971233 8.610947 40 1 0 1.519687 5.988974 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940587 11.085164 4.835915 45 1 0 -0.253852 10.109016 6.146634 46 1 0 -0.481166 6.499091 3.637254 47 1 0 -2.256677 6.513198 3.635048 48 1 0 -1.363556 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439569 3.884178 5.596079 2.841716 0.000000 6 N 5.924570 5.184268 6.195318 3.083104 1.348469 7 N 7.625228 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009736 10.158730 10 C 7.206046 5.845276 6.167913 4.057590 2.080651 11 C 6.591855 4.021895 5.238925 3.800811 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260117 17 C 1.713265 6.331302 9.521314 4.976122 5.916618 18 C 2.540814 6.345492 8.773194 4.072118 5.333791 19 C 8.183772 11.568651 12.244536 7.975556 9.159453 20 C 3.979954 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828842 6.073238 7.042211 22 C 6.069737 9.945708 11.625142 6.959517 7.950922 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900025 5.603861 7.127841 25 C 4.977783 7.982728 8.962363 4.465692 6.104518 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032127 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991426 6.920448 6.814218 4.782425 3.122707 33 H 6.776759 3.415753 5.039126 4.288985 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840443 37 H 4.419718 8.732416 11.359619 6.576983 7.296838 38 H 6.766780 10.808881 12.674554 7.981893 8.802117 39 H 7.118226 9.741427 9.737783 5.790568 7.452466 40 H 4.921526 7.361523 7.951029 3.613992 5.602414 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149052 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839081 6.765771 2.721349 2.042557 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462975 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469746 4.877632 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170176 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966601 10.004536 4.286285 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020391 8.031612 2.305366 7.756216 7.336377 18 C 5.232960 7.358982 1.377499 6.858758 6.538024 19 C 8.236741 10.379951 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390008 6.842568 21 C 6.536848 8.789911 3.730630 4.829831 7.715270 22 C 7.260561 9.511184 4.874979 3.508204 8.330779 23 C 7.182161 9.390766 5.085883 2.591265 8.158197 24 C 6.356276 8.521686 4.248215 3.509325 7.333416 25 C 5.523114 7.716492 2.867577 4.831462 6.634427 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398190 4.471400 5.180076 11.507107 4.775504 28 C 5.483739 5.047999 6.529368 12.820885 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298122 30 C 5.915789 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243618 5.022888 1.912373 8.158650 4.380865 35 H 5.082662 6.126276 3.320697 10.941709 6.139024 36 H 6.889745 8.921496 3.349247 7.712525 8.190133 37 H 6.907946 9.116557 4.071850 5.633648 8.111542 38 H 8.093486 10.325593 5.833748 3.490123 9.132585 39 H 6.614065 8.664820 4.888199 3.492589 7.469706 40 H 5.108749 7.194921 2.520195 5.646024 6.196300 41 H 4.188005 4.537491 4.923208 10.699310 4.577861 42 H 7.122997 6.232871 8.277094 14.912509 7.123516 43 H 6.712350 6.088907 7.445593 14.694866 6.974687 44 H 3.258278 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986135 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538474 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205948 4.782506 4.812232 3.912268 4.669650 18 C 6.666155 4.379553 4.264953 3.667700 4.343322 19 C 10.368312 8.960330 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405203 6.524101 6.142546 6.763524 22 C 9.253535 7.483977 7.589956 7.340135 7.878862 23 C 9.250484 7.671632 7.622061 7.537870 7.927691 24 C 8.360666 6.825201 6.589766 6.593712 6.867654 25 C 7.383519 5.626584 5.334347 5.232067 5.558025 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621368 6.561137 6.817615 6.309319 7.040842 38 H 10.093684 8.347091 8.552889 8.271611 8.857399 39 H 8.606955 7.280582 6.930188 7.069573 7.210347 40 H 6.829392 5.136010 4.615306 4.607075 4.786767 41 H 4.007831 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222800 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606904 11.482587 7.761152 32 H 6.761398 7.935455 7.048818 8.888713 7.142675 33 H 5.722140 7.618957 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267911 9.752879 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661645 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874849 6.123346 45 H 2.552588 3.919492 3.531084 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392888 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072278 9.025012 7.915832 6.705352 27 C 8.696282 9.603538 9.356627 8.133943 7.049406 28 C 10.079067 10.986589 10.715480 9.471072 8.410980 29 C 10.840785 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969959 10.100846 10.180205 9.137468 7.875340 32 H 7.923983 8.372057 8.095484 7.325236 6.817645 33 H 9.097293 10.060775 10.115156 9.208474 8.151353 34 H 5.105029 5.998752 5.843249 4.725098 3.531859 35 H 6.800761 8.070042 8.397788 7.540983 6.166328 36 H 2.928442 4.248958 5.272059 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662397 7.387662 6.404436 42 H 11.918162 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002672 44 H 7.090158 8.247364 8.557004 7.778495 6.542492 45 H 5.419007 6.518342 6.813476 6.092264 4.902042 46 H 6.434164 7.420870 7.299969 6.144543 4.914866 47 H 6.773743 7.929624 8.085241 7.122454 5.811282 48 H 7.826407 8.928558 8.928057 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608476 6.429634 7.194208 7.206750 33 H 3.141589 3.656985 4.065569 4.061792 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336220 9.142084 10.511769 11.159769 10.518181 38 H 10.051641 10.628419 12.013636 12.845584 12.382240 39 H 8.137891 8.171037 9.453980 10.588990 10.571216 40 H 5.884062 6.111596 7.450807 8.461089 8.304402 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733615 5.439412 5.222377 47 H 4.004459 4.723489 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012215 4.960223 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739703 8.543081 5.218980 5.204583 37 H 9.141248 8.386701 9.278486 5.635010 6.814617 38 H 11.036385 9.131581 10.904479 7.023348 8.939196 39 H 9.432231 7.372440 9.479939 5.012385 8.078923 40 H 7.115637 6.447228 7.558656 2.743517 5.623992 41 H 3.368800 5.267283 4.217325 3.169807 4.519809 42 H 3.389592 7.975397 4.828799 6.929638 6.059533 43 H 2.135646 7.996783 4.100765 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788896 2.553411 3.023851 46 H 4.246711 7.401176 6.238241 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722860 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305983 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804675 10.087220 7.322784 5.421502 42 H 11.087156 12.242935 13.917232 11.564551 9.479898 43 H 9.721111 11.165610 13.133876 11.535417 9.225506 44 H 6.026060 7.104826 9.056880 8.291860 6.097299 45 H 4.824829 5.524793 7.339134 6.661953 4.586985 46 H 5.804355 6.869482 8.445809 6.372181 4.036745 47 H 5.371364 6.958473 8.858181 7.542246 5.155843 48 H 6.700586 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906836 4.821750 48 H 3.550199 5.130731 4.544280 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828789907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000028 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3164 785. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 308. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2776 383. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000076 0.000000179 0.000000049 2 9 0.000000230 0.000000821 0.000000482 3 9 -0.000000034 0.000000754 0.000000122 4 8 0.000000019 0.000000095 -0.000000145 5 7 0.000000157 0.000000066 0.000000458 6 7 0.000000457 -0.000000449 0.000000394 7 7 0.000000449 -0.000000161 0.000000763 8 7 -0.000000014 -0.000000198 -0.000000102 9 7 -0.000000428 -0.000001672 -0.000000887 10 6 0.000000489 -0.000000321 0.000000512 11 6 0.000000607 -0.000000006 0.000000655 12 6 0.000000306 0.000000101 0.000000336 13 6 0.000000106 0.000000394 0.000000159 14 6 -0.000000029 0.000000408 -0.000000061 15 6 -0.000000240 0.000000601 -0.000000197 16 6 -0.000000229 0.000000245 -0.000000151 17 6 -0.000000015 -0.000000122 -0.000000291 18 6 -0.000000256 -0.000000284 -0.000000027 19 6 -0.000000285 -0.000001531 -0.000000682 20 6 -0.000000229 -0.000000548 -0.000000371 21 6 -0.000000196 -0.000000763 -0.000000554 22 6 -0.000000289 -0.000001044 -0.000000506 23 6 -0.000000393 -0.000001106 -0.000000642 24 6 -0.000000357 -0.000000927 -0.000000759 25 6 -0.000000371 -0.000000626 -0.000000469 26 6 0.000000097 0.000000525 0.000000247 27 6 0.000000097 0.000000508 0.000000060 28 6 -0.000000002 0.000000789 0.000000197 29 6 0.000000167 0.000000995 0.000000399 30 6 0.000000257 0.000001011 0.000000422 31 6 0.000000095 0.000000859 0.000000335 32 1 0.000000465 -0.000000626 0.000000530 33 1 0.000000501 0.000000299 0.000000766 34 1 -0.000000086 -0.000000121 0.000000002 35 1 0.000000008 0.000000613 0.000000147 36 1 -0.000000056 -0.000000221 -0.000000252 37 1 -0.000000084 -0.000000737 -0.000000292 38 1 -0.000000201 -0.000001246 -0.000000501 39 1 -0.000000393 -0.000001007 -0.000000716 40 1 -0.000000309 -0.000000484 -0.000000510 41 1 -0.000000052 0.000000339 0.000000005 42 1 0.000000160 0.000001178 0.000000448 43 1 0.000000283 0.000001207 0.000000609 44 1 0.000000316 0.000000291 0.000000487 45 1 0.000000218 -0.000000045 0.000000360 46 1 -0.000000305 0.000000453 -0.000000352 47 1 -0.000000333 0.000000691 -0.000000309 48 1 -0.000000221 0.000000824 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000510 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 0.000000041 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 1.55D-11 DEPred=-7.36D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.87986309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.008946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975531 6.693349 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382603 9.366921 -0.039966 4 8 0 1.081472 8.427442 4.474811 5 7 0 1.112726 11.201106 5.092211 6 7 0 2.117577 10.929012 5.949303 7 7 0 2.699218 12.613279 4.557548 8 7 0 -0.488850 7.381082 6.490146 9 7 0 3.764182 4.213641 11.972959 10 6 0 3.042218 11.800591 5.588986 11 6 0 1.476775 12.202172 4.271328 12 6 0 -0.110677 10.433578 5.114466 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352210 8.341255 4.377536 15 6 0 -1.363535 7.116939 3.455188 16 6 0 -1.474794 7.893207 5.807155 17 6 0 -2.183720 7.277520 8.049442 18 6 0 -0.864190 7.032597 7.768889 19 6 0 2.979996 4.694083 11.262085 20 6 0 0.123378 6.438856 8.679761 21 6 0 -0.114975 6.362652 10.059542 22 6 0 0.815625 5.789170 10.909372 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268873 5.361883 9.013069 25 6 0 1.328583 5.934712 8.171802 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292710 1.975278 28 6 0 1.296070 9.724359 0.662988 29 6 0 0.330580 10.509362 0.053114 30 6 0 -0.787956 10.870535 0.796549 31 6 0 -0.899099 10.438702 2.107760 32 1 0 3.996889 11.854823 6.094987 33 1 0 0.828052 12.596908 3.501733 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974564 4.140771 36 1 0 -2.733752 7.069967 8.956130 37 1 0 -1.028761 6.770071 10.479515 38 1 0 0.624109 5.737090 11.975689 39 1 0 3.197492 4.971177 8.610940 40 1 0 1.519659 5.988914 7.105916 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453415 10.828093 -0.975812 43 1 0 -1.575995 11.482674 0.371984 44 1 0 -0.940591 11.085153 4.835921 45 1 0 -0.253852 10.109004 6.146637 46 1 0 -0.481162 6.499086 3.637247 47 1 0 -2.256673 6.513192 3.635037 48 1 0 -1.363549 7.424950 2.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439567 3.884175 5.596075 2.841720 0.000000 6 N 5.924575 5.184264 6.195298 3.083098 1.348469 7 N 7.625226 5.329491 5.637040 4.488338 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371711 9 N 9.343262 12.684790 13.144407 9.009732 10.158720 10 C 7.206050 5.845270 6.167896 4.057591 2.080651 11 C 6.591850 4.021889 5.238934 3.800823 1.344810 12 C 4.083769 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931731 4.260118 17 C 1.713265 6.331299 9.521315 4.976122 5.916612 18 C 2.540814 6.345489 8.773195 4.072117 5.333786 19 C 8.183771 11.568646 12.244536 7.975553 9.159443 20 C 3.979953 7.629225 9.471605 4.749107 6.043869 21 C 4.695789 8.720681 10.828832 6.073225 7.042179 22 C 6.069738 9.945693 11.625133 6.959506 7.950892 23 C 6.759701 10.211070 11.205365 6.762098 7.992360 24 C 6.292597 9.302081 9.900036 5.603869 7.127856 25 C 4.977781 7.982734 8.962374 4.465703 6.104538 26 C 5.259927 2.372855 3.623704 2.356658 3.012483 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146140 30 C 6.920196 2.342378 3.607361 4.795110 4.708989 31 C 5.599935 1.353007 4.065834 3.683852 3.679082 32 H 7.991432 6.920441 6.814193 4.782423 3.122707 33 H 6.776748 3.415746 5.039154 4.289003 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241668 10.601077 6.039941 6.840437 37 H 4.419719 8.732389 11.359601 6.576962 7.296787 38 H 6.766782 10.808860 12.674539 7.981876 8.802074 39 H 7.118224 9.741439 9.737802 5.790585 7.452498 40 H 4.921523 7.361541 7.951052 3.614019 5.602459 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439581 44 H 4.149045 2.310303 6.145748 3.358953 2.072496 45 H 3.492321 3.839084 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472433 2.619522 5.173624 47 H 3.462979 4.387733 6.570563 3.938627 5.954221 48 H 4.608690 3.469749 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424531 0.000000 9 N 9.170166 11.255060 7.627726 0.000000 10 C 1.320773 1.357193 5.728229 9.941738 0.000000 11 C 2.201628 1.321097 5.659483 11.329783 2.085210 12 C 2.430540 3.599550 3.369458 10.036986 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357368 6.774980 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020393 8.031608 2.305366 7.756216 7.336378 18 C 5.232960 7.358981 1.377499 6.858757 6.538025 19 C 8.236732 10.379948 6.482612 1.162374 9.093426 20 C 5.620830 7.858186 2.461103 5.390008 6.842567 21 C 6.536819 8.789879 3.730626 4.829831 7.715240 22 C 7.260532 9.511154 4.874976 3.508204 8.330751 23 C 7.182153 9.390764 5.085882 2.591265 8.158193 24 C 6.356294 8.521714 4.248216 3.509325 7.333442 25 C 5.523137 7.716523 2.867580 4.831462 6.634457 26 C 4.024333 4.365368 4.423073 11.339429 4.652795 27 C 4.398174 4.471402 5.180076 11.507104 4.775492 28 C 5.483720 5.047998 6.529369 12.820883 5.623631 29 C 6.175315 5.506981 7.203679 13.910731 6.298106 30 C 5.915777 5.416886 6.684519 13.782175 6.205054 31 C 4.908991 4.866018 5.359353 12.562633 5.432095 32 H 2.100039 2.150098 6.347627 9.643256 1.081838 33 H 3.230380 2.148552 6.153835 12.274433 3.145358 34 H 3.243614 5.022897 1.912373 8.158646 4.380868 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889748 8.921491 3.349247 7.712523 8.190134 37 H 6.907898 9.116502 4.071843 5.633650 8.111491 38 H 8.093444 10.325545 5.833744 3.490123 9.132540 39 H 6.614100 8.664871 4.888203 3.492588 7.469754 40 H 5.108799 7.194981 2.520201 5.646024 6.196359 41 H 4.187987 4.537497 4.923209 10.699308 4.577850 42 H 7.122980 6.232864 8.277094 14.912506 7.123498 43 H 6.712340 6.088896 7.445593 14.694861 6.974674 44 H 3.258280 3.957381 4.081749 10.967674 4.116033 45 H 2.516949 4.185358 2.759489 9.211185 3.746535 46 H 5.632343 6.953065 2.986136 9.629657 6.658036 47 H 6.632447 7.913466 3.468440 10.538481 7.736456 48 H 6.078356 6.931868 4.176265 11.318948 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669654 18 C 6.666150 4.379545 4.264950 3.667700 4.343325 19 C 10.368306 8.960318 8.921259 8.914421 9.256573 20 C 7.381177 5.359470 5.277395 4.930074 5.474201 21 C 8.374789 6.405173 6.524086 6.142542 6.763531 22 C 9.253504 7.483949 7.589942 7.340131 7.878869 23 C 9.250478 7.671620 7.622055 7.537869 7.927694 24 C 8.360687 6.825207 6.589772 6.593714 6.867653 25 C 7.383543 5.626594 5.334356 5.232070 5.558022 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581290 4.861188 5.902141 34 H 4.384362 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621312 6.561092 6.817590 6.309310 7.040850 38 H 10.093637 8.347053 8.552869 8.271605 8.857407 39 H 8.606997 7.280600 6.930202 7.069578 7.210343 40 H 6.829444 5.136040 4.615328 4.607081 4.786759 41 H 4.007844 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157665 3.762230 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123174 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541016 30 C 5.868765 8.213548 7.959215 12.722951 9.089298 31 C 4.527306 6.851782 6.606902 11.482583 7.761149 32 H 6.761403 7.935460 7.048823 8.888711 7.142678 33 H 5.722139 7.618944 7.213449 11.283110 8.076518 34 H 2.428648 4.176597 3.161359 7.096283 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939026 37 H 4.826110 2.738009 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033083 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752878 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774737 8.661642 13.617501 9.866465 44 H 3.378933 5.135188 5.003133 9.874835 6.123333 45 H 2.552588 3.919484 3.531075 8.120773 4.475377 46 H 2.763942 4.792925 4.183516 8.565968 5.078980 47 H 2.689585 4.480680 4.392894 9.428877 5.578477 48 H 3.434301 5.703898 5.399619 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031550 9.072264 9.025009 7.915839 6.705361 27 C 8.696270 9.603527 9.356625 8.133952 7.049416 28 C 10.079055 10.986578 10.715478 9.471081 8.410990 29 C 10.840772 11.847946 11.703191 10.513530 9.372114 30 C 10.323612 11.430701 11.448780 10.353775 9.123401 31 C 8.969944 10.100832 10.180200 9.137474 7.875348 32 H 7.923956 8.372030 8.095483 7.325265 6.817678 33 H 9.097259 10.060743 10.115150 9.208494 8.151375 34 H 5.105017 5.998741 5.843245 4.725104 3.531869 35 H 6.800755 8.070037 8.397786 7.540985 6.166331 36 H 2.928448 4.248961 5.272057 5.286497 4.290284 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040574 8.662396 7.387672 6.404448 42 H 11.918149 12.914315 12.740724 11.530528 10.411049 43 H 11.054320 12.213614 12.314744 11.265675 10.002680 44 H 7.090125 8.247335 8.556990 7.778498 6.542498 45 H 5.418973 6.518311 6.813462 6.092268 4.902050 46 H 6.434173 7.420878 7.299973 6.144541 4.914863 47 H 6.773758 7.929639 8.085248 7.122451 5.811276 48 H 7.826412 8.928563 8.928059 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623579 5.608459 6.429612 7.194187 7.206734 33 H 3.141605 3.657010 4.065593 4.061809 3.593030 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336196 9.142063 10.511749 11.159747 10.518157 38 H 10.051622 10.628402 12.013619 12.845565 12.382220 39 H 8.137906 8.171055 9.453998 10.589007 10.571231 40 H 5.884084 6.111620 7.450829 8.461110 8.304422 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471018 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012216 4.960236 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739709 8.543065 5.218980 5.204584 37 H 9.141223 8.386653 9.278428 5.634991 6.814606 38 H 11.036365 9.131537 10.904432 7.023332 8.939189 39 H 9.432245 7.372493 9.479980 5.012399 8.078928 40 H 7.115657 6.447289 7.558706 2.743544 5.623999 41 H 3.368800 5.267266 4.217352 3.169807 4.519809 42 H 3.389592 7.975373 4.828816 6.929638 6.059532 43 H 2.135645 7.996768 4.100766 6.553034 4.571489 44 H 2.804013 5.153285 2.682081 3.640361 2.559997 45 H 4.103362 4.595579 3.788892 2.553409 3.023854 46 H 4.246714 7.401172 6.238255 2.643506 3.062083 47 H 4.425519 8.584370 6.822382 3.876358 2.513193 48 H 3.063953 7.871544 5.722871 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306000 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301090 4.958710 4.304702 0.000000 40 H 4.762717 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804657 10.087205 7.322803 5.421528 42 H 11.087156 12.242913 13.917214 11.564569 9.479919 43 H 9.721108 11.165585 13.133856 11.535431 9.225525 44 H 6.026049 7.104777 9.056840 8.291876 6.097323 45 H 4.824821 5.524743 7.339093 6.661969 4.587013 46 H 5.804359 6.869493 8.445820 6.372176 4.036734 47 H 5.371372 6.958494 8.858201 7.542237 5.155826 48 H 6.700590 8.106206 9.917880 8.081840 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871891 5.983860 4.906834 4.821752 48 H 3.550199 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830990542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000030 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2873 1485. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2437 618. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000031 0.000000271 -0.000000102 2 9 0.000000280 0.000000808 0.000000486 3 9 -0.000000007 0.000000737 0.000000100 4 8 -0.000000080 0.000000091 0.000000080 5 7 0.000000566 -0.000000141 0.000000467 6 7 0.000000219 -0.000000219 0.000000455 7 7 0.000000616 -0.000000175 0.000000652 8 7 -0.000000192 0.000000017 -0.000000264 9 7 -0.000000462 -0.000001688 -0.000000900 10 6 0.000000427 -0.000000451 0.000000564 11 6 0.000000371 0.000000166 0.000000659 12 6 0.000000175 0.000000155 0.000000394 13 6 0.000000012 0.000000173 0.000000104 14 6 -0.000000069 0.000000449 0.000000064 15 6 -0.000000238 0.000000611 -0.000000249 16 6 -0.000000041 0.000000147 -0.000000001 17 6 -0.000000195 -0.000000165 -0.000000045 18 6 -0.000000041 -0.000000233 -0.000000496 19 6 -0.000000395 -0.000001404 -0.000000787 20 6 -0.000000173 -0.000000598 -0.000000401 21 6 -0.000000165 -0.000000827 -0.000000251 22 6 -0.000000273 -0.000001086 -0.000000506 23 6 -0.000000296 -0.000001171 -0.000000705 24 6 -0.000000323 -0.000000929 -0.000000568 25 6 -0.000000248 -0.000000641 -0.000000533 26 6 0.000000069 0.000000564 0.000000185 27 6 -0.000000056 0.000000561 0.000000190 28 6 0.000000122 0.000000731 0.000000187 29 6 0.000000114 0.000001019 0.000000351 30 6 0.000000161 0.000001038 0.000000507 31 6 0.000000264 0.000000726 0.000000443 32 1 0.000000478 -0.000000621 0.000000540 33 1 0.000000519 0.000000290 0.000000734 34 1 -0.000000071 0.000000001 -0.000000227 35 1 0.000000052 0.000000571 0.000000146 36 1 -0.000000191 -0.000000238 -0.000000143 37 1 -0.000000152 -0.000000765 -0.000000289 38 1 -0.000000241 -0.000001268 -0.000000538 39 1 -0.000000420 -0.000000961 -0.000000741 40 1 -0.000000298 -0.000000462 -0.000000484 41 1 -0.000000052 0.000000347 -0.000000020 42 1 0.000000163 0.000001190 0.000000402 43 1 0.000000287 0.000001213 0.000000584 44 1 0.000000353 0.000000295 0.000000547 45 1 0.000000266 -0.000000063 0.000000249 46 1 -0.000000339 0.000000449 -0.000000364 47 1 -0.000000303 0.000000702 -0.000000316 48 1 -0.000000227 0.000000782 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000039 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 2.27D-12 DEPred=-1.01D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.78685642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.023823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975541 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366906 -0.039970 4 8 0 1.081472 8.427450 4.474814 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117571 10.929026 5.949314 7 7 0 2.699234 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764180 4.213629 11.972956 10 6 0 3.042219 11.800596 5.588993 11 6 0 1.476791 12.202163 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377541 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183718 7.277527 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979995 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362617 10.059540 22 6 0 0.815611 5.789132 10.909368 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268889 5.361913 9.013073 25 6 0 1.328598 5.934745 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292705 1.975276 28 6 0 1.296065 9.724348 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996885 11.854831 6.095003 33 1 0 0.828078 12.596889 3.501704 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069975 8.956135 37 1 0 -1.028788 6.770008 10.479512 38 1 0 0.624082 5.737023 11.975682 39 1 0 3.197519 4.971232 8.610946 40 1 0 1.519686 5.988973 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828077 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481165 6.499091 3.637255 47 1 0 -2.256676 6.513198 3.635049 48 1 0 -1.363555 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841715 0.000000 6 N 5.924569 5.184268 6.195319 3.083105 1.348469 7 N 7.625227 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684797 13.144407 9.009736 10.158731 10 C 7.206045 5.845276 6.167915 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800810 1.344810 12 C 4.083771 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568652 12.244536 7.975557 9.159454 20 C 3.979954 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828841 6.073238 7.042211 22 C 6.069737 9.945708 11.625142 6.959517 7.950922 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292599 9.302076 9.900025 5.603862 7.127842 25 C 4.977783 7.982728 8.962363 4.465692 6.104519 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991425 6.920448 6.814220 4.782425 3.122707 33 H 6.776759 3.415753 5.039124 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732416 11.359619 6.576983 7.296837 38 H 6.766780 10.808881 12.674554 7.981893 8.802117 39 H 7.118226 9.741427 9.737783 5.790569 7.452467 40 H 4.921526 7.361524 7.951029 3.613993 5.602415 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149051 2.310302 6.145748 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570560 3.938629 5.954220 48 H 4.608688 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170177 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774983 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020389 8.031611 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236742 10.379951 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390009 6.842568 21 C 6.536848 8.789910 3.730630 4.829831 7.715269 22 C 7.260561 9.511183 4.874979 3.508204 8.330779 23 C 7.182161 9.390766 5.085883 2.591265 8.158197 24 C 6.356277 8.521686 4.248215 3.509325 7.333417 25 C 5.523115 7.716492 2.867577 4.831462 6.634428 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180075 11.507107 4.775505 28 C 5.483740 5.047999 6.529368 12.820885 5.623648 29 C 6.175332 5.506987 7.203679 13.910734 6.298123 30 C 5.915790 5.416894 6.684520 13.782180 6.205068 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243619 5.022888 1.912373 8.158651 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921495 3.349247 7.712525 8.190132 37 H 6.907944 9.116557 4.071850 5.633648 8.111541 38 H 8.093486 10.325592 5.833748 3.490123 9.132584 39 H 6.614067 8.664821 4.888200 3.492589 7.469708 40 H 5.108751 7.194921 2.520195 5.646024 6.196301 41 H 4.188006 4.537491 4.923208 10.699310 4.577862 42 H 7.122998 6.232871 8.277093 14.912509 7.123517 43 H 6.712351 6.088907 7.445593 14.694867 6.974687 44 H 3.258277 3.957385 4.081756 10.967689 4.116032 45 H 2.516942 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986134 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538474 7.736457 48 H 6.078365 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264953 3.667700 4.343322 19 C 10.368313 8.960330 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474197 21 C 8.374823 6.405203 6.524101 6.142546 6.763524 22 C 9.253535 7.483977 7.589956 7.340135 7.878862 23 C 9.250484 7.671632 7.622061 7.537870 7.927690 24 C 8.360666 6.825202 6.589766 6.593712 6.867654 25 C 7.383519 5.626585 5.334347 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717941 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621368 6.561137 6.817615 6.309319 7.040842 38 H 10.093684 8.347091 8.552889 8.271611 8.857398 39 H 8.606956 7.280583 6.930189 7.069573 7.210346 40 H 6.829393 5.136011 4.615307 4.607075 4.786767 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284736 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482588 7.761152 32 H 6.761398 7.935453 7.048818 8.888713 7.142675 33 H 5.722140 7.618957 7.213456 11.283117 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661644 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874849 6.123346 45 H 2.552588 3.919491 3.531084 8.120788 4.475390 46 H 2.763942 4.792921 4.183512 8.565963 5.078976 47 H 2.689584 4.480674 4.392888 9.428870 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705352 27 C 8.696282 9.603537 9.356627 8.133943 7.049406 28 C 10.079066 10.986589 10.715479 9.471072 8.410980 29 C 10.840785 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969959 10.100846 10.180205 9.137468 7.875340 32 H 7.923982 8.372056 8.095484 7.325236 6.817645 33 H 9.097293 10.060775 10.115157 9.208475 8.151353 34 H 5.105029 5.998752 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166328 36 H 2.928442 4.248958 5.272060 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040584 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002672 44 H 7.090158 8.247365 8.557005 7.778496 6.542492 45 H 5.419006 6.518342 6.813477 6.092264 4.902042 46 H 6.434164 7.420869 7.299968 6.144542 4.914866 47 H 6.773743 7.929624 8.085241 7.122453 5.811281 48 H 7.826407 8.928558 8.928057 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429636 7.194209 7.206751 33 H 3.141588 3.656983 4.065567 4.061791 3.593021 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336219 9.142083 10.511769 11.159769 10.518181 38 H 10.051641 10.628419 12.013636 12.845583 12.382240 39 H 8.137891 8.171037 9.453980 10.588991 10.571216 40 H 5.884062 6.111597 7.450807 8.461089 8.304402 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439412 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012216 4.960222 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739702 8.543080 5.218980 5.204583 37 H 9.141248 8.386699 9.278486 5.635010 6.814617 38 H 11.036385 9.131580 10.904480 7.023348 8.939196 39 H 9.432231 7.372442 9.479940 5.012386 8.078923 40 H 7.115637 6.447229 7.558657 2.743518 5.623992 41 H 3.368800 5.267284 4.217323 3.169807 4.519809 42 H 3.389592 7.975398 4.828798 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595574 3.788897 2.553411 3.023851 46 H 4.246711 7.401176 6.238240 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063951 7.871553 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305983 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804675 10.087220 7.322784 5.421502 42 H 11.087156 12.242934 13.917232 11.564551 9.479898 43 H 9.721110 11.165610 13.133876 11.535417 9.225507 44 H 6.026060 7.104825 9.056880 8.291861 6.097299 45 H 4.824828 5.524793 7.339134 6.661954 4.586985 46 H 5.804355 6.869482 8.445809 6.372180 4.036744 47 H 5.371365 6.958473 8.858181 7.542245 5.155842 48 H 6.700587 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828792183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000031 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2446 95. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000110 0.000000197 0.000000002 2 9 0.000000244 0.000000817 0.000000468 3 9 -0.000000018 0.000000750 0.000000108 4 8 0.000000001 0.000000094 -0.000000134 5 7 0.000000200 0.000000091 0.000000497 6 7 0.000000430 -0.000000430 0.000000335 7 7 0.000000465 -0.000000092 0.000000706 8 7 -0.000000144 -0.000000149 -0.000000141 9 7 -0.000000407 -0.000001682 -0.000000870 10 6 0.000000463 -0.000000395 0.000000588 11 6 0.000000548 -0.000000078 0.000000658 12 6 0.000000331 0.000000095 0.000000346 13 6 0.000000101 0.000000422 0.000000140 14 6 -0.000000061 0.000000406 -0.000000012 15 6 -0.000000237 0.000000608 -0.000000198 16 6 -0.000000105 0.000000209 -0.000000118 17 6 -0.000000025 -0.000000119 -0.000000270 18 6 -0.000000168 -0.000000300 -0.000000069 19 6 -0.000000403 -0.000001464 -0.000000788 20 6 -0.000000241 -0.000000546 -0.000000381 21 6 -0.000000191 -0.000000775 -0.000000512 22 6 -0.000000188 -0.000001094 -0.000000531 23 6 -0.000000368 -0.000001121 -0.000000609 24 6 -0.000000378 -0.000000926 -0.000000674 25 6 -0.000000321 -0.000000648 -0.000000465 26 6 0.000000111 0.000000525 0.000000232 27 6 0.000000070 0.000000514 0.000000082 28 6 0.000000001 0.000000777 0.000000223 29 6 0.000000165 0.000001006 0.000000373 30 6 0.000000231 0.000001016 0.000000444 31 6 0.000000108 0.000000847 0.000000356 32 1 0.000000482 -0.000000611 0.000000532 33 1 0.000000517 0.000000301 0.000000766 34 1 -0.000000076 -0.000000122 0.000000003 35 1 0.000000022 0.000000603 0.000000144 36 1 -0.000000068 -0.000000232 -0.000000219 37 1 -0.000000107 -0.000000734 -0.000000297 38 1 -0.000000216 -0.000001249 -0.000000525 39 1 -0.000000410 -0.000000985 -0.000000714 40 1 -0.000000315 -0.000000468 -0.000000514 41 1 -0.000000053 0.000000344 -0.000000005 42 1 0.000000162 0.000001178 0.000000441 43 1 0.000000283 0.000001208 0.000000604 44 1 0.000000323 0.000000283 0.000000485 45 1 0.000000213 -0.000000028 0.000000347 46 1 -0.000000310 0.000000454 -0.000000357 47 1 -0.000000332 0.000000687 -0.000000314 48 1 -0.000000221 0.000000816 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000028 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.36D-11 DEPred=-1.02D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.27274276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 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2.12010 -0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 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0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? 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=-3.943941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382600 9.366915 -0.039968 4 8 0 1.081472 8.427445 4.474813 5 7 0 1.112728 11.201108 5.092209 6 7 0 2.117575 10.929016 5.949308 7 7 0 2.699225 12.613274 4.557545 8 7 0 -0.488850 7.381085 6.490148 9 7 0 3.764182 4.213637 11.972958 10 6 0 3.042219 11.800592 5.588989 11 6 0 1.476782 12.202168 4.271322 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341258 4.377538 15 6 0 -1.363537 7.116941 3.455190 16 6 0 -1.474794 7.893210 5.807157 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694080 11.262084 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114981 6.362638 10.059541 22 6 0 0.815620 5.789155 10.909370 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268879 5.361895 9.013070 25 6 0 1.328589 5.934726 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296068 9.724355 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996887 11.854826 6.094994 33 1 0 0.828062 12.596900 3.501722 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974567 4.140773 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028772 6.770046 10.479514 38 1 0 0.624098 5.737063 11.975686 39 1 0 3.197503 4.971199 8.610943 40 1 0 1.519670 5.988938 7.105919 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453412 10.828087 -0.975815 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940589 11.085157 4.835919 45 1 0 -0.253852 10.109008 6.146636 46 1 0 -0.481163 6.499088 3.637250 47 1 0 -2.256674 6.513194 3.635041 48 1 0 -1.363552 7.424951 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439567 3.884176 5.596077 2.841718 0.000000 6 N 5.924573 5.184266 6.195306 3.083100 1.348469 7 N 7.625227 5.329495 5.637040 4.488333 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371711 9 N 9.343262 12.684792 13.144407 9.009733 10.158723 10 C 7.206048 5.845272 6.167904 4.057591 2.080651 11 C 6.591852 4.021891 5.238930 3.800818 1.344810 12 C 4.083770 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712792 3.807187 5.595718 2.955523 5.048973 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244536 7.975554 9.159446 20 C 3.979953 7.629226 9.471604 4.749108 6.043871 21 C 4.695788 8.720687 10.828836 6.073230 7.042191 22 C 6.069738 9.945699 11.625136 6.959510 7.950903 23 C 6.759701 10.211072 11.205365 6.762099 7.992363 24 C 6.292598 9.302079 9.900031 5.603866 7.127849 25 C 4.977782 7.982732 8.962369 4.465698 6.104529 26 C 5.259927 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833789 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599935 1.353007 4.065834 3.683852 3.679084 32 H 7.991429 6.920444 6.814204 4.782424 3.122707 33 H 6.776752 3.415749 5.039142 4.288995 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840439 37 H 4.419719 8.732400 11.359608 6.576970 7.296806 38 H 6.766781 10.808868 12.674545 7.981882 8.802090 39 H 7.118225 9.741434 9.737794 5.790578 7.452485 40 H 4.921524 7.361534 7.951043 3.614008 5.602441 41 H 6.555860 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149048 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472431 2.619522 5.173624 47 H 3.462978 4.387733 6.570562 3.938628 5.954221 48 H 4.608690 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170169 11.255060 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329785 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407250 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722378 15 C 5.733296 6.923214 3.169513 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020391 8.031609 2.305366 7.756216 7.336377 18 C 5.232960 7.358980 1.377499 6.858758 6.538024 19 C 8.236735 10.379948 6.482612 1.162374 9.093426 20 C 5.620831 7.858186 2.461103 5.390008 6.842567 21 C 6.536830 8.789890 3.730628 4.829831 7.715251 22 C 7.260543 9.511164 4.874977 3.508204 8.330761 23 C 7.182155 9.390764 5.085882 2.591265 8.158193 24 C 6.356286 8.521702 4.248215 3.509325 7.333431 25 C 5.523127 7.716510 2.867579 4.831462 6.634444 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398180 4.471401 5.180076 11.507105 4.775497 28 C 5.483728 5.047998 6.529368 12.820883 5.623638 29 C 6.175322 5.506984 7.203679 13.910732 6.298113 30 C 5.915782 5.416889 6.684519 13.782176 6.205059 31 C 4.908995 4.866020 5.359353 12.562634 5.432099 32 H 2.100039 2.150098 6.347625 9.643255 1.081838 33 H 3.230380 2.148552 6.153835 12.274434 3.145358 34 H 3.243616 5.022893 1.912373 8.158647 4.380867 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921492 3.349247 7.712523 8.190133 37 H 6.907916 9.116523 4.071846 5.633649 8.111510 38 H 8.093459 10.325563 5.833746 3.490123 9.132557 39 H 6.614086 8.664850 4.888202 3.492588 7.469734 40 H 5.108779 7.194956 2.520198 5.646024 6.196335 41 H 4.187995 4.537495 4.923208 10.699308 4.577855 42 H 7.122987 6.232867 8.277094 14.912506 7.123506 43 H 6.712344 6.088901 7.445593 14.694863 6.974679 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632345 6.953062 2.986135 9.629656 6.658037 47 H 6.632449 7.913464 3.468439 10.538478 7.736457 48 H 6.078359 6.931867 4.176264 11.318947 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479257 17 C 7.205942 4.782501 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343324 19 C 10.368307 8.960322 8.921260 8.914421 9.256572 20 C 7.381179 5.359473 5.277396 4.930074 5.474200 21 C 8.374802 6.405185 6.524092 6.142544 6.763529 22 C 9.253515 7.483960 7.589947 7.340133 7.878866 23 C 9.250479 7.671624 7.622057 7.537870 7.927692 24 C 8.360677 6.825204 6.589769 6.593713 6.867653 25 C 7.383533 5.626590 5.334352 5.232069 5.558023 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384358 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124992 5.740454 5.871528 4.948571 5.669220 37 H 8.621334 6.561109 6.817600 6.309313 7.040847 38 H 10.093655 8.347068 8.552877 8.271607 8.857404 39 H 8.606980 7.280593 6.930197 7.069576 7.210345 40 H 6.829423 5.136027 4.615319 4.607078 4.786762 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284733 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761401 7.935457 7.048820 8.888710 7.142676 33 H 5.722139 7.618949 7.213452 11.283112 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135192 5.003137 9.874840 6.123338 45 H 2.552588 3.919487 3.531078 8.120778 4.475382 46 H 2.763942 4.792924 4.183514 8.565966 5.078978 47 H 2.689585 4.480678 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031555 9.072269 9.025010 7.915835 6.705358 27 C 8.696274 9.603531 9.356625 8.133948 7.049412 28 C 10.079059 10.986582 10.715478 9.471077 8.410986 29 C 10.840777 11.847950 11.703191 10.513527 9.372110 30 C 10.323617 11.430706 11.448782 10.353772 9.123397 31 C 8.969949 10.100837 10.180202 9.137471 7.875344 32 H 7.923965 8.372039 8.095482 7.325253 6.817664 33 H 9.097272 10.060755 10.115152 9.208486 8.151366 34 H 5.105021 5.998745 5.843246 4.725101 3.531865 35 H 6.800758 8.070039 8.397786 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662396 7.387668 6.404443 42 H 11.918154 12.914319 12.740725 11.530525 10.411045 43 H 11.054326 12.213619 12.314746 11.265672 10.002677 44 H 7.090138 8.247346 8.556995 7.778497 6.542495 45 H 5.418986 6.518323 6.813467 6.092266 4.902047 46 H 6.434169 7.420875 7.299971 6.144541 4.914864 47 H 6.773752 7.929633 8.085245 7.122452 5.811279 48 H 7.826410 8.928561 8.928058 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608467 6.429622 7.194196 7.206741 33 H 3.141598 3.656999 4.065583 4.061802 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336205 9.142071 10.511756 11.159756 10.518167 38 H 10.051629 10.628408 12.013626 12.845572 12.382227 39 H 8.137900 8.171047 9.453991 10.589000 10.571225 40 H 5.884075 6.111610 7.450820 8.461101 8.304414 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733617 5.439415 5.222379 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012216 4.960230 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739706 8.543071 5.218979 5.204583 37 H 9.141233 8.386671 9.278450 5.634998 6.814610 38 H 11.036373 9.131553 10.904450 7.023338 8.939192 39 H 9.432239 7.372471 9.479963 5.012393 8.078926 40 H 7.115649 6.447265 7.558685 2.743533 5.623996 41 H 3.368800 5.267273 4.217340 3.169807 4.519809 42 H 3.389592 7.975383 4.828809 6.929638 6.059532 43 H 2.135645 7.996774 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023853 46 H 4.246713 7.401173 6.238249 2.643506 3.062083 47 H 4.425518 8.584371 6.822379 3.876357 2.513193 48 H 3.063952 7.871547 5.722866 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305993 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804664 10.087211 7.322795 5.421517 42 H 11.087156 12.242921 13.917220 11.564561 9.479910 43 H 9.721109 11.165594 13.133864 11.535425 9.225517 44 H 6.026053 7.104796 9.056855 8.291869 6.097313 45 H 4.824824 5.524762 7.339109 6.661962 4.587002 46 H 5.804358 6.869488 8.445816 6.372177 4.036738 47 H 5.371369 6.958486 8.858193 7.542240 5.155833 48 H 6.700589 8.106203 9.917878 8.081841 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891831 6.871889 5.983860 4.906835 4.821751 48 H 3.550199 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830506445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000002 0.000000239 -0.000000048 2 9 0.000000260 0.000000813 0.000000487 3 9 -0.000000017 0.000000742 0.000000109 4 8 -0.000000056 0.000000083 0.000000015 5 7 0.000000461 -0.000000095 0.000000448 6 7 0.000000288 -0.000000268 0.000000464 7 7 0.000000563 -0.000000183 0.000000665 8 7 -0.000000125 -0.000000016 -0.000000229 9 7 -0.000000419 -0.000001705 -0.000000865 10 6 0.000000440 -0.000000426 0.000000555 11 6 0.000000437 0.000000137 0.000000665 12 6 0.000000216 0.000000133 0.000000382 13 6 0.000000041 0.000000224 0.000000139 14 6 -0.000000054 0.000000443 0.000000029 15 6 -0.000000242 0.000000605 -0.000000244 16 6 -0.000000070 0.000000175 -0.000000057 17 6 -0.000000163 -0.000000142 -0.000000106 18 6 -0.000000138 -0.000000263 -0.000000362 19 6 -0.000000541 -0.000001331 -0.000000921 20 6 -0.000000199 -0.000000580 -0.000000399 21 6 -0.000000171 -0.000000825 -0.000000276 22 6 -0.000000172 -0.000001128 -0.000000547 23 6 -0.000000255 -0.000001193 -0.000000622 24 6 -0.000000341 -0.000000932 -0.000000497 25 6 -0.000000221 -0.000000658 -0.000000519 26 6 0.000000081 0.000000554 0.000000204 27 6 -0.000000008 0.000000546 0.000000149 28 6 0.000000085 0.000000749 0.000000189 29 6 0.000000125 0.000001011 0.000000366 30 6 0.000000195 0.000001028 0.000000476 31 6 0.000000219 0.000000768 0.000000412 32 1 0.000000468 -0.000000620 0.000000536 33 1 0.000000516 0.000000290 0.000000735 34 1 -0.000000084 -0.000000014 -0.000000179 35 1 0.000000039 0.000000586 0.000000146 36 1 -0.000000148 -0.000000233 -0.000000176 37 1 -0.000000148 -0.000000760 -0.000000296 38 1 -0.000000249 -0.000001262 -0.000000553 39 1 -0.000000431 -0.000000952 -0.000000743 40 1 -0.000000304 -0.000000455 -0.000000503 41 1 -0.000000051 0.000000346 -0.000000013 42 1 0.000000162 0.000001185 0.000000417 43 1 0.000000285 0.000001211 0.000000592 44 1 0.000000343 0.000000296 0.000000523 45 1 0.000000246 -0.000000057 0.000000286 46 1 -0.000000327 0.000000449 -0.000000359 47 1 -0.000000312 0.000000699 -0.000000312 48 1 -0.000000225 0.000000790 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001705 RMS 0.000000508 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 0.000000032 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= 3.77D-11 DEPred=-3.94D-12 R=-9.57D+00 Trust test=-9.57D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.16520172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.268091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975544 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382594 9.366902 -0.039972 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112732 11.201112 5.092205 6 7 0 2.117570 10.929029 5.949316 7 7 0 2.699238 12.613265 4.557535 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764180 4.213626 11.972954 10 6 0 3.042221 11.800596 5.588993 11 6 0 1.476796 12.202161 4.271308 12 6 0 -0.110676 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363540 7.116946 3.455197 16 6 0 -1.474793 7.893219 5.807162 17 6 0 -2.183718 7.277529 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979995 4.694072 11.262082 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114994 6.362605 10.059540 22 6 0 0.815606 5.789120 10.909366 23 6 0 2.015263 5.284079 10.388634 24 6 0 2.268893 5.361923 9.013074 25 6 0 1.328603 5.934756 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724345 0.662983 29 6 0 0.330573 10.509347 0.053107 30 6 0 -0.787961 10.870526 0.796543 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996885 11.854832 6.095006 33 1 0 0.828085 12.596884 3.501697 34 1 0 0.904310 7.985733 5.327961 35 1 0 -2.211719 8.974573 4.140778 36 1 0 -2.733751 7.069977 8.956136 37 1 0 -1.028797 6.769988 10.479511 38 1 0 0.624073 5.737002 11.975679 39 1 0 3.197527 4.971251 8.610948 40 1 0 1.519695 5.988993 7.105928 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453406 10.828073 -0.975821 43 1 0 -1.576000 11.482664 0.371976 44 1 0 -0.940587 11.085167 4.835913 45 1 0 -0.253852 10.109020 6.146633 46 1 0 -0.481166 6.499093 3.637256 47 1 0 -2.256678 6.513200 3.635052 48 1 0 -1.363557 7.424953 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439569 3.884178 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195325 3.083106 1.348469 7 N 7.625229 5.329501 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144406 9.009736 10.158732 10 C 7.206045 5.845278 6.167919 4.057590 2.080651 11 C 6.591857 4.021896 5.238921 3.800806 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712790 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333792 19 C 8.183772 11.568652 12.244535 7.975557 9.159455 20 C 3.979954 7.629231 9.471604 4.749109 6.043878 21 C 4.695788 8.720702 10.828844 6.073242 7.042220 22 C 6.069737 9.945713 11.625144 6.959520 7.950931 23 C 6.759702 10.211077 11.205364 6.762101 7.992371 24 C 6.292599 9.302074 9.900021 5.603858 7.127836 25 C 4.977784 7.982725 8.962359 4.465688 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587693 4.076046 1.342557 4.032127 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991424 6.920450 6.814226 4.782425 3.122707 33 H 6.776762 3.415754 5.039117 4.288978 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448122 7.241672 10.601076 6.039942 6.840444 37 H 4.419718 8.732424 11.359624 6.576990 7.296853 38 H 6.766780 10.808888 12.674558 7.981898 8.802130 39 H 7.118227 9.741423 9.737776 5.790562 7.452456 40 H 4.921527 7.361518 7.951022 3.613983 5.602400 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115129 43 H 7.361161 2.554501 4.507395 5.764526 5.439587 44 H 4.149054 2.310302 6.145748 3.358953 2.072497 45 H 3.492323 3.839081 6.765772 2.721349 2.042556 46 H 4.205336 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424526 0.000000 9 N 9.170178 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941745 0.000000 11 C 2.201628 1.321097 5.659481 11.329791 2.085211 12 C 2.430539 3.599551 3.369463 10.037001 3.469098 13 C 3.295085 4.407247 2.966601 10.004536 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733300 6.923210 3.169513 10.357363 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236743 10.379951 6.482613 1.162374 9.093431 20 C 5.620834 7.858188 2.461103 5.390008 6.842568 21 C 6.536857 8.789920 3.730631 4.829831 7.715279 22 C 7.260569 9.511192 4.874980 3.508203 8.330788 23 C 7.182163 9.390767 5.085883 2.591264 8.158197 24 C 6.356270 8.521677 4.248214 3.509325 7.333408 25 C 5.523106 7.716482 2.867576 4.831462 6.634418 26 C 4.024348 4.365368 4.423074 11.339434 4.652806 27 C 4.398195 4.471399 5.180075 11.507107 4.775507 28 C 5.483744 5.047999 6.529368 12.820884 5.623652 29 C 6.175336 5.506988 7.203679 13.910734 6.298126 30 C 5.915793 5.416896 6.684520 13.782180 6.205071 31 C 4.909004 4.866025 5.359354 12.562638 5.432108 32 H 2.100039 2.150098 6.347621 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243620 5.022885 1.912373 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921497 3.349247 7.712525 8.190132 37 H 6.907960 9.116574 4.071852 5.633648 8.111557 38 H 8.093499 10.325607 5.833749 3.490123 9.132599 39 H 6.614054 8.664804 4.888198 3.492589 7.469691 40 H 5.108734 7.194902 2.520192 5.646024 6.196282 41 H 4.188011 4.537488 4.923207 10.699309 4.577864 42 H 7.123002 6.232873 8.277093 14.912508 7.123521 43 H 6.712354 6.088910 7.445594 14.694867 6.974691 44 H 3.258277 3.957386 4.081758 10.967692 4.116032 45 H 2.516941 4.185358 2.759496 9.211203 3.746530 46 H 5.632352 6.953056 2.986134 9.629651 6.658038 47 H 6.632451 7.913461 3.468437 10.538472 7.736457 48 H 6.078367 6.931865 4.176264 11.318944 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782508 4.812233 3.912267 4.669649 18 C 6.666156 4.379555 4.264953 3.667700 4.343321 19 C 10.368313 8.960332 8.921265 8.914421 9.256569 20 C 7.381184 5.359483 5.277400 4.930074 5.474196 21 C 8.374833 6.405212 6.524106 6.142548 6.763522 22 C 9.253544 7.483985 7.589960 7.340136 7.878860 23 C 9.250485 7.671635 7.622061 7.537870 7.927689 24 C 8.360658 6.825199 6.589763 6.593711 6.867654 25 C 7.383511 5.626581 5.334344 5.232066 5.558025 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856943 3.581277 4.861182 5.902128 34 H 4.384349 2.658529 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125001 5.740461 5.871530 4.948571 5.669216 37 H 8.621385 6.561150 6.817623 6.309321 7.040839 38 H 10.093698 8.347102 8.552895 8.271612 8.857396 39 H 8.606942 7.280575 6.930183 7.069571 7.210347 40 H 6.829375 5.136000 4.615299 4.607072 4.786769 41 H 4.007826 3.822480 2.724038 3.860046 3.813595 42 H 5.519765 6.129056 5.434472 6.172760 6.058686 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761397 7.935453 7.048817 8.888713 7.142675 33 H 5.722140 7.618960 7.213458 11.283117 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673442 3.406810 39 H 6.183016 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033091 2.685433 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866469 44 H 3.378940 5.135202 5.003147 9.874852 6.123349 45 H 2.552589 3.919494 3.531087 8.120791 4.475393 46 H 2.763942 4.792920 4.183511 8.565962 5.078975 47 H 2.689584 4.480672 4.392887 9.428868 5.578469 48 H 3.434301 5.703893 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031568 9.072281 9.025013 7.915829 6.705349 27 C 8.696285 9.603540 9.356627 8.133940 7.049402 28 C 10.079070 10.986592 10.715479 9.471069 8.410976 29 C 10.840788 11.847961 11.703193 10.513519 9.372101 30 C 10.323630 11.430718 11.448785 10.353765 9.123389 31 C 8.969963 10.100850 10.180206 9.137466 7.875337 32 H 7.923991 8.372065 8.095484 7.325226 6.817635 33 H 9.097304 10.060784 10.115158 9.208467 8.151345 34 H 5.105032 5.998755 5.843249 4.725095 3.531856 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662396 7.387658 6.404432 42 H 11.918165 12.914329 12.740726 11.530516 10.411035 43 H 11.054339 12.213632 12.314750 11.265666 10.002669 44 H 7.090167 8.247373 8.557008 7.778493 6.542489 45 H 5.419016 6.518351 6.813480 6.092262 4.902039 46 H 6.434161 7.420867 7.299967 6.144542 4.914867 47 H 6.773738 7.929620 8.085239 7.122454 5.811283 48 H 7.826405 8.928556 8.928056 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608482 6.429641 7.194214 7.206755 33 H 3.141584 3.656976 4.065560 4.061785 3.593018 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209193 37 H 8.336227 9.142090 10.511775 11.159776 10.518189 38 H 10.051647 10.628424 12.013641 12.845589 12.382245 39 H 8.137885 8.171031 9.453974 10.588984 10.571211 40 H 5.884055 6.111589 7.450799 8.461082 8.304396 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012216 4.960218 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849494 8.739701 8.543085 5.218980 5.204583 37 H 9.141256 8.386716 9.278503 5.635016 6.814620 38 H 11.036391 9.131595 10.904494 7.023352 8.939198 39 H 9.432226 7.372424 9.479926 5.012380 8.078921 40 H 7.115631 6.447209 7.558640 2.743508 5.623990 41 H 3.368800 5.267288 4.217316 3.169807 4.519809 42 H 3.389592 7.975404 4.828793 6.929638 6.059532 43 H 2.135646 7.996788 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682093 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553411 3.023850 46 H 4.246711 7.401177 6.238235 2.643507 3.062083 47 H 4.425517 8.584373 6.822372 3.876356 2.513193 48 H 3.063950 7.871555 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305978 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804681 10.087224 7.322778 5.421494 42 H 11.087156 12.242941 13.917237 11.564545 9.479891 43 H 9.721111 11.165617 13.133883 11.535411 9.225500 44 H 6.026063 7.104840 9.056892 8.291854 6.097290 45 H 4.824830 5.524808 7.339146 6.661947 4.586975 46 H 5.804354 6.869478 8.445805 6.372182 4.036748 47 H 5.371363 6.958467 8.858175 7.542248 5.155848 48 H 6.700585 8.106198 9.917872 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906837 4.821750 48 H 3.550199 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828629082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3121 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3294 3011. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000128 0.000000192 0.000000021 2 9 0.000000232 0.000000821 0.000000471 3 9 -0.000000006 0.000000748 0.000000099 4 8 -0.000000017 0.000000076 -0.000000112 5 7 0.000000187 0.000000016 0.000000548 6 7 0.000000448 -0.000000398 0.000000321 7 7 0.000000540 -0.000000111 0.000000764 8 7 -0.000000190 -0.000000101 -0.000000234 9 7 -0.000000453 -0.000001654 -0.000000910 10 6 0.000000440 -0.000000382 0.000000549 11 6 0.000000531 -0.000000040 0.000000648 12 6 0.000000318 0.000000094 0.000000353 13 6 0.000000090 0.000000405 0.000000128 14 6 -0.000000060 0.000000425 -0.000000010 15 6 -0.000000236 0.000000601 -0.000000197 16 6 0.000000022 0.000000156 -0.000000067 17 6 -0.000000099 -0.000000111 -0.000000247 18 6 -0.000000178 -0.000000277 -0.000000137 19 6 -0.000000280 -0.000001540 -0.000000679 20 6 -0.000000219 -0.000000565 -0.000000338 21 6 -0.000000217 -0.000000770 -0.000000487 22 6 -0.000000249 -0.000001066 -0.000000521 23 6 -0.000000379 -0.000001115 -0.000000605 24 6 -0.000000371 -0.000000918 -0.000000740 25 6 -0.000000305 -0.000000646 -0.000000516 26 6 0.000000106 0.000000536 0.000000226 27 6 0.000000046 0.000000520 0.000000104 28 6 0.000000000 0.000000774 0.000000232 29 6 0.000000160 0.000001011 0.000000366 30 6 0.000000229 0.000001015 0.000000449 31 6 0.000000157 0.000000820 0.000000364 32 1 0.000000467 -0.000000614 0.000000525 33 1 0.000000491 0.000000315 0.000000739 34 1 -0.000000064 -0.000000100 -0.000000027 35 1 0.000000020 0.000000601 0.000000145 36 1 -0.000000066 -0.000000233 -0.000000208 37 1 -0.000000098 -0.000000733 -0.000000301 38 1 -0.000000213 -0.000001246 -0.000000508 39 1 -0.000000397 -0.000000996 -0.000000720 40 1 -0.000000323 -0.000000471 -0.000000502 41 1 -0.000000051 0.000000345 -0.000000007 42 1 0.000000163 0.000001180 0.000000437 43 1 0.000000278 0.000001211 0.000000603 44 1 0.000000328 0.000000287 0.000000479 45 1 0.000000216 -0.000000019 0.000000339 46 1 -0.000000319 0.000000459 -0.000000359 47 1 -0.000000330 0.000000688 -0.000000315 48 1 -0.000000221 0.000000813 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001654 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000029 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.28D-11 DEPred=-8.27D-12 R= 6.38D+00 Trust test= 6.38D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.66187843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.045502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975535 6.693352 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929016 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213638 11.972957 10 6 0 3.042220 11.800591 5.588990 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362633 10.059541 22 6 0 0.815618 5.789150 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268882 5.361901 9.013071 25 6 0 1.328591 5.934731 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796546 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996888 11.854824 6.094996 33 1 0 0.828067 12.596898 3.501719 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028776 6.770036 10.479513 38 1 0 0.624094 5.737054 11.975685 39 1 0 3.197507 4.971210 8.610943 40 1 0 1.519674 5.988948 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940589 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513195 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884177 5.596077 2.841717 0.000000 6 N 5.924573 5.184267 6.195308 3.083101 1.348469 7 N 7.625228 5.329496 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684793 13.144405 9.009733 10.158722 10 C 7.206048 5.845274 6.167905 4.057590 2.080651 11 C 6.591854 4.021893 5.238928 3.800816 1.344810 12 C 4.083771 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568648 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042194 22 C 6.069738 9.945701 11.625137 6.959511 7.950906 23 C 6.759702 10.211073 11.205364 6.762098 7.992362 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991429 6.920446 6.814206 4.782423 3.122707 33 H 6.776755 3.415751 5.039138 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039941 6.840440 37 H 4.419719 8.732404 11.359610 6.576973 7.296813 38 H 6.766781 10.808871 12.674547 7.981884 8.802095 39 H 7.118225 9.741432 9.737790 5.790574 7.452477 40 H 4.921525 7.361531 7.951039 3.614003 5.602432 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149050 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472430 2.619523 5.173623 47 H 3.462977 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170167 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722378 15 C 5.733296 6.923213 3.169514 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976506 17 C 6.020391 8.031610 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236733 10.379945 6.482612 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536832 8.789894 3.730628 4.829831 7.715254 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182154 9.390761 5.085882 2.591265 8.158191 24 C 6.356280 8.521694 4.248215 3.509325 7.333423 25 C 5.523121 7.716503 2.867578 4.831462 6.634437 26 C 4.024339 4.365369 4.423073 11.339430 4.652800 27 C 4.398182 4.471400 5.180076 11.507104 4.775498 28 C 5.483730 5.047998 6.529368 12.820882 5.623640 29 C 6.175324 5.506984 7.203679 13.910731 6.298115 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908997 4.866022 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243616 5.022891 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921493 3.349247 7.712524 8.190133 37 H 6.907922 9.116530 4.071847 5.633649 8.111516 38 H 8.093464 10.325567 5.833746 3.490123 9.132561 39 H 6.614077 8.664839 4.888201 3.492588 7.469723 40 H 5.108768 7.194945 2.520197 5.646024 6.196323 41 H 4.187996 4.537493 4.923208 10.699307 4.577855 42 H 7.122989 6.232868 8.277093 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974682 44 H 3.258279 3.957383 4.081753 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986135 9.629656 6.658036 47 H 6.632449 7.913464 3.468439 10.538479 7.736456 48 H 6.078360 6.931866 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368305 8.960322 8.921260 8.914421 9.256572 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374805 6.405188 6.524094 6.142544 6.763528 22 C 9.253518 7.483963 7.589949 7.340133 7.878866 23 C 9.250478 7.671625 7.622057 7.537870 7.927693 24 C 8.360672 6.825202 6.589767 6.593713 6.867654 25 C 7.383527 5.626587 5.334350 5.232068 5.558024 26 C 3.298779 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081116 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124993 5.740456 5.871528 4.948571 5.669219 37 H 8.621341 6.561115 6.817603 6.309315 7.040846 38 H 10.093660 8.347072 8.552879 8.271608 8.857403 39 H 8.606971 7.280588 6.930194 7.069575 7.210346 40 H 6.829413 5.136022 4.615315 4.607077 4.786764 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722163 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935456 7.048819 8.888706 7.142674 33 H 5.722139 7.618951 7.213452 11.283110 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874840 6.123339 45 H 2.552588 3.919488 3.531079 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565966 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986583 10.715478 9.471075 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372108 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100839 10.180202 9.137470 7.875343 32 H 7.923967 8.372040 8.095479 7.325244 6.817656 33 H 9.097276 10.060758 10.115151 9.208481 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070040 8.397787 7.540983 6.166330 36 H 2.928444 4.248960 5.272058 5.286501 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040578 8.662395 7.387665 6.404440 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265671 10.002675 44 H 7.090142 8.247350 8.556996 7.778495 6.542493 45 H 5.418990 6.518327 6.813468 6.092264 4.902044 46 H 6.434169 7.420874 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085245 7.122454 5.811280 48 H 7.826409 8.928561 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141596 3.656996 4.065580 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594866 10.024135 9.209192 37 H 8.336208 9.142074 10.511759 11.159759 10.518170 38 H 10.051632 10.628410 12.013627 12.845574 12.382230 39 H 8.137897 8.171044 9.453987 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012215 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739705 8.543073 5.218979 5.204583 37 H 9.141236 8.386677 9.278458 5.635001 6.814612 38 H 11.036376 9.131557 10.904455 7.023340 8.939193 39 H 9.432236 7.372458 9.479954 5.012390 8.078925 40 H 7.115645 6.447252 7.558676 2.743528 5.623995 41 H 3.368800 5.267274 4.217336 3.169807 4.519809 42 H 3.389592 7.975386 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087212 7.322792 5.421513 42 H 11.087156 12.242924 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133866 11.535422 9.225514 44 H 6.026055 7.104803 9.056861 8.291865 6.097309 45 H 4.824825 5.524769 7.339114 6.661958 4.586996 46 H 5.804357 6.869487 8.445815 6.372179 4.036741 47 H 5.371368 6.958483 8.858191 7.542243 5.155837 48 H 6.700588 8.106203 9.917877 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830674219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000025 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2935 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000026 0.000000267 -0.000000101 2 9 0.000000272 0.000000810 0.000000483 3 9 0.000000001 0.000000736 0.000000095 4 8 -0.000000092 0.000000067 0.000000068 5 7 0.000000562 -0.000000121 0.000000501 6 7 0.000000206 -0.000000227 0.000000394 7 7 0.000000626 -0.000000134 0.000000641 8 7 -0.000000254 0.000000027 -0.000000257 9 7 -0.000000476 -0.000001673 -0.000000916 10 6 0.000000433 -0.000000475 0.000000597 11 6 0.000000322 0.000000100 0.000000671 12 6 0.000000216 0.000000165 0.000000396 13 6 0.000000022 0.000000201 0.000000108 14 6 -0.000000077 0.000000452 0.000000069 15 6 -0.000000240 0.000000614 -0.000000242 16 6 0.000000061 0.000000127 -0.000000010 17 6 -0.000000178 -0.000000156 -0.000000059 18 6 -0.000000021 -0.000000259 -0.000000453 19 6 -0.000000322 -0.000001460 -0.000000722 20 6 -0.000000193 -0.000000593 -0.000000395 21 6 -0.000000181 -0.000000816 -0.000000296 22 6 -0.000000281 -0.000001082 -0.000000508 23 6 -0.000000330 -0.000001148 -0.000000711 24 6 -0.000000336 -0.000000917 -0.000000612 25 6 -0.000000261 -0.000000637 -0.000000531 26 6 0.000000082 0.000000563 0.000000185 27 6 -0.000000053 0.000000559 0.000000185 28 6 0.000000098 0.000000737 0.000000205 29 6 0.000000122 0.000001021 0.000000343 30 6 0.000000164 0.000001036 0.000000506 31 6 0.000000263 0.000000728 0.000000437 32 1 0.000000485 -0.000000613 0.000000538 33 1 0.000000527 0.000000297 0.000000736 34 1 -0.000000065 0.000000007 -0.000000223 35 1 0.000000052 0.000000577 0.000000143 36 1 -0.000000173 -0.000000242 -0.000000146 37 1 -0.000000146 -0.000000763 -0.000000290 38 1 -0.000000238 -0.000001269 -0.000000526 39 1 -0.000000407 -0.000000968 -0.000000736 40 1 -0.000000302 -0.000000461 -0.000000484 41 1 -0.000000050 0.000000349 -0.000000024 42 1 0.000000164 0.000001189 0.000000406 43 1 0.000000285 0.000001214 0.000000586 44 1 0.000000357 0.000000288 0.000000532 45 1 0.000000248 -0.000000048 0.000000259 46 1 -0.000000336 0.000000450 -0.000000364 47 1 -0.000000305 0.000000699 -0.000000317 48 1 -0.000000226 0.000000782 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000036 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= 2.36D-11 DEPred=-6.05D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.13600148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 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0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-7.423126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975543 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366901 -0.039972 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112733 11.201111 5.092205 6 7 0 2.117570 10.929027 5.949318 7 7 0 2.699241 12.613262 4.557536 8 7 0 -0.488849 7.381093 6.490152 9 7 0 3.764182 4.213629 11.972955 10 6 0 3.042222 11.800593 5.588995 11 6 0 1.476799 12.202159 4.271308 12 6 0 -0.110675 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363542 7.116946 3.455197 16 6 0 -1.474793 7.893219 5.807162 17 6 0 -2.183719 7.277527 8.049448 18 6 0 -0.864189 7.032604 7.768893 19 6 0 2.979996 4.694074 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114996 6.362603 10.059539 22 6 0 0.815605 5.789118 10.909366 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268896 5.361928 9.013075 25 6 0 1.328605 5.934760 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724345 0.662983 29 6 0 0.330572 10.509347 0.053107 30 6 0 -0.787961 10.870526 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996886 11.854829 6.095008 33 1 0 0.828089 12.596883 3.501696 34 1 0 0.904309 7.985733 5.327961 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733752 7.069975 8.956136 37 1 0 -1.028800 6.769982 10.479510 38 1 0 0.624070 5.736997 11.975678 39 1 0 3.197531 4.971258 8.610949 40 1 0 1.519698 5.988999 7.105929 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453405 10.828072 -0.975821 43 1 0 -1.576000 11.482664 0.371976 44 1 0 -0.940586 11.085168 4.835912 45 1 0 -0.253853 10.109020 6.146633 46 1 0 -0.481168 6.499093 3.637256 47 1 0 -2.256679 6.513201 3.635052 48 1 0 -1.363559 7.424954 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439570 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184270 6.195326 3.083106 1.348469 7 N 7.625230 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158730 10 C 7.206045 5.845279 6.167920 4.057589 2.080651 11 C 6.591858 4.021898 5.238920 3.800805 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568653 12.244535 7.975557 9.159453 20 C 3.979954 7.629231 9.471604 4.749109 6.043877 21 C 4.695788 8.720703 10.828845 6.073243 7.042222 22 C 6.069737 9.945713 11.625145 6.959521 7.950932 23 C 6.759702 10.211077 11.205364 6.762101 7.992370 24 C 6.292599 9.302073 9.900020 5.603857 7.127832 25 C 4.977784 7.982725 8.962357 4.465687 6.104508 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814229 4.782425 3.122707 33 H 6.776764 3.415756 5.039114 4.288977 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840445 37 H 4.419718 8.732426 11.359626 6.576991 7.296857 38 H 6.766780 10.808889 12.674559 7.981899 8.802132 39 H 7.118227 9.741421 9.737774 5.790560 7.452450 40 H 4.921528 7.361516 7.951019 3.613980 5.602394 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472427 2.619525 5.173623 47 H 3.462973 4.387731 6.570559 3.938629 5.954220 48 H 4.608687 3.469745 4.877631 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170175 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430539 3.599551 3.369463 10.037001 3.469098 13 C 3.295085 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733300 6.923210 3.169513 10.357364 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538021 19 C 8.236740 10.379947 6.482613 1.162374 9.093427 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536857 8.789921 3.730631 4.829831 7.715279 22 C 7.260569 9.511192 4.874980 3.508204 8.330787 23 C 7.182160 9.390763 5.085883 2.591265 8.158193 24 C 6.356265 8.521671 4.248214 3.509325 7.333401 25 C 5.523101 7.716476 2.867576 4.831462 6.634411 26 C 4.024349 4.365369 4.423074 11.339434 4.652807 27 C 4.398197 4.471399 5.180075 11.507107 4.775508 28 C 5.483746 5.047999 6.529367 12.820884 5.623653 29 C 6.175338 5.506990 7.203678 13.910734 6.298129 30 C 5.915795 5.416898 6.684520 13.782180 6.205073 31 C 4.909005 4.866027 5.359354 12.562638 5.432109 32 H 2.100039 2.150098 6.347619 9.643254 1.081838 33 H 3.230380 2.148552 6.153833 12.274438 3.145358 34 H 3.243619 5.022883 1.912372 8.158651 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889743 8.921498 3.349247 7.712526 8.190132 37 H 6.907962 9.116578 4.071852 5.633648 8.111560 38 H 8.093500 10.325608 5.833750 3.490123 9.132600 39 H 6.614047 8.664795 4.888198 3.492589 7.469682 40 H 5.108726 7.194893 2.520192 5.646024 6.196273 41 H 4.188012 4.537487 4.923207 10.699309 4.577865 42 H 7.123004 6.232875 8.277093 14.912508 7.123523 43 H 6.712355 6.088912 7.445594 14.694867 6.974693 44 H 3.258277 3.957386 4.081758 10.967692 4.116032 45 H 2.516941 4.185358 2.759496 9.211204 3.746530 46 H 5.632352 6.953056 2.986135 9.629653 6.658038 47 H 6.632451 7.913461 3.468438 10.538474 7.736457 48 H 6.078367 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782509 4.812233 3.912267 4.669649 18 C 6.666155 4.379556 4.264953 3.667700 4.343321 19 C 10.368311 8.960332 8.921265 8.914422 9.256570 20 C 7.381183 5.359483 5.277400 4.930074 5.474197 21 C 8.374834 6.405214 6.524107 6.142548 6.763522 22 C 9.253544 7.483986 7.589961 7.340136 7.878860 23 C 9.250483 7.671635 7.622061 7.537871 7.927690 24 C 8.360654 6.825197 6.589763 6.593711 6.867655 25 C 7.383506 5.626579 5.334343 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861183 5.902127 34 H 4.384347 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125002 5.740462 5.871530 4.948571 5.669216 37 H 8.621388 6.561154 6.817624 6.309322 7.040839 38 H 10.093700 8.347104 8.552896 8.271613 8.857396 39 H 8.606935 7.280573 6.930182 7.069571 7.210349 40 H 6.829368 5.135996 4.615297 4.607072 4.786771 41 H 4.007824 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482588 7.761153 32 H 6.761396 7.935452 7.048815 8.888708 7.142671 33 H 5.722140 7.618962 7.213458 11.283115 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863317 5.066774 4.646563 2.673443 3.406810 39 H 6.183016 5.881497 4.632037 2.674446 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514261 8.774741 8.661645 13.617506 9.866469 44 H 3.378941 5.135204 5.003149 9.874853 6.123350 45 H 2.552589 3.919495 3.531088 8.120791 4.475394 46 H 2.763942 4.792920 4.183511 8.565964 5.078975 47 H 2.689584 4.480671 4.392887 9.428870 5.578470 48 H 3.434301 5.703893 5.399616 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031569 9.072282 9.025013 7.915828 6.705348 27 C 8.696286 9.603541 9.356626 8.133938 7.049400 28 C 10.079070 10.986592 10.715479 9.471067 8.410975 29 C 10.840789 11.847961 11.703193 10.513518 9.372100 30 C 10.323631 11.430719 11.448785 10.353764 9.123388 31 C 8.969964 10.100850 10.180206 9.137465 7.875336 32 H 7.923990 8.372063 8.095479 7.325218 6.817627 33 H 9.097305 10.060785 10.115156 9.208463 8.151341 34 H 5.105033 5.998755 5.843249 4.725094 3.531854 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247980 9.040587 8.662396 7.387657 6.404430 42 H 11.918166 12.914330 12.740726 11.530515 10.411034 43 H 11.054340 12.213633 12.314750 11.265666 10.002669 44 H 7.090169 8.247375 8.557008 7.778492 6.542488 45 H 5.419019 6.518353 6.813480 6.092261 4.902037 46 H 6.434162 7.420867 7.299968 6.144544 4.914868 47 H 6.773738 7.929620 8.085240 7.122457 5.811285 48 H 7.826405 8.928557 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429643 7.194217 7.206758 33 H 3.141583 3.656974 4.065558 4.061785 3.593018 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336228 9.142091 10.511777 11.159778 10.518190 38 H 10.051648 10.628425 12.013642 12.845590 12.382247 39 H 8.137884 8.171029 9.453972 10.588983 10.571209 40 H 5.884052 6.111586 7.450797 8.461080 8.304394 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439410 5.222375 47 H 4.004458 4.723488 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012214 4.960217 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849494 8.739700 8.543087 5.218980 5.204583 37 H 9.141257 8.386718 9.278507 5.635017 6.814620 38 H 11.036393 9.131595 10.904496 7.023353 8.939199 39 H 9.432224 7.372413 9.479920 5.012378 8.078921 40 H 7.115629 6.447199 7.558634 2.743505 5.623990 41 H 3.368800 5.267289 4.217313 3.169806 4.519809 42 H 3.389592 7.975407 4.828793 6.929638 6.059533 43 H 2.135646 7.996791 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682093 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246710 7.401177 6.238234 2.643508 3.062083 47 H 4.425517 8.584372 6.822372 3.876357 2.513193 48 H 3.063950 7.871555 5.722855 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305976 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301102 4.958710 4.304702 0.000000 40 H 4.762731 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804682 10.087226 7.322776 5.421491 42 H 11.087156 12.242943 13.917238 11.564543 9.479889 43 H 9.721112 11.165619 13.133884 11.535410 9.225498 44 H 6.026065 7.104844 9.056895 8.291852 6.097287 45 H 4.824832 5.524812 7.339149 6.661945 4.586972 46 H 5.804354 6.869478 8.445806 6.372184 4.036750 47 H 5.371362 6.958465 8.858175 7.542251 5.155851 48 H 6.700585 8.106198 9.917872 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762345 4.402297 47 H 4.891830 6.871886 5.983858 4.906838 4.821750 48 H 3.550199 5.130730 4.544278 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828718898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000183 0.000000040 2 9 0.000000225 0.000000822 0.000000478 3 9 -0.000000024 0.000000751 0.000000115 4 8 -0.000000001 0.000000077 -0.000000132 5 7 0.000000190 0.000000045 0.000000504 6 7 0.000000445 -0.000000431 0.000000359 7 7 0.000000476 -0.000000132 0.000000745 8 7 -0.000000094 -0.000000164 -0.000000126 9 7 -0.000000409 -0.000001682 -0.000000870 10 6 0.000000464 -0.000000358 0.000000538 11 6 0.000000563 -0.000000020 0.000000653 12 6 0.000000321 0.000000096 0.000000343 13 6 0.000000105 0.000000394 0.000000156 14 6 -0.000000040 0.000000417 -0.000000039 15 6 -0.000000242 0.000000604 -0.000000199 16 6 -0.000000100 0.000000214 -0.000000133 17 6 -0.000000030 -0.000000118 -0.000000274 18 6 -0.000000227 -0.000000290 -0.000000054 19 6 -0.000000371 -0.000001483 -0.000000762 20 6 -0.000000237 -0.000000550 -0.000000364 21 6 -0.000000193 -0.000000772 -0.000000526 22 6 -0.000000234 -0.000001073 -0.000000525 23 6 -0.000000371 -0.000001119 -0.000000608 24 6 -0.000000365 -0.000000926 -0.000000710 25 6 -0.000000339 -0.000000638 -0.000000471 26 6 0.000000108 0.000000529 0.000000240 27 6 0.000000085 0.000000511 0.000000068 28 6 -0.000000008 0.000000787 0.000000213 29 6 0.000000167 0.000001000 0.000000385 30 6 0.000000247 0.000001012 0.000000432 31 6 0.000000114 0.000000853 0.000000339 32 1 0.000000466 -0.000000618 0.000000527 33 1 0.000000505 0.000000305 0.000000758 34 1 -0.000000083 -0.000000101 -0.000000017 35 1 0.000000012 0.000000615 0.000000144 36 1 -0.000000054 -0.000000226 -0.000000244 37 1 -0.000000092 -0.000000736 -0.000000297 38 1 -0.000000208 -0.000001246 -0.000000518 39 1 -0.000000403 -0.000000996 -0.000000715 40 1 -0.000000313 -0.000000476 -0.000000513 41 1 -0.000000050 0.000000342 -0.000000002 42 1 0.000000161 0.000001178 0.000000447 43 1 0.000000282 0.000001208 0.000000608 44 1 0.000000321 0.000000287 0.000000476 45 1 0.000000205 -0.000000034 0.000000361 46 1 -0.000000305 0.000000454 -0.000000353 47 1 -0.000000334 0.000000689 -0.000000310 48 1 -0.000000221 0.000000819 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.18D-11 DEPred=-7.42D-12 R= 2.94D+00 Trust test= 2.94D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.97123169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.178450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975534 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929016 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213639 11.972958 10 6 0 3.042221 11.800590 5.588990 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268883 5.361903 9.013071 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732748 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854822 6.094995 33 1 0 0.828067 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069968 8.956132 37 1 0 -1.028777 6.770035 10.479513 38 1 0 0.624093 5.737053 11.975685 39 1 0 3.197508 4.971212 8.610944 40 1 0 1.519675 5.988949 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513196 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884177 5.596077 2.841717 0.000000 6 N 5.924574 5.184267 6.195308 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684792 13.144406 9.009733 10.158721 10 C 7.206049 5.845274 6.167905 4.057590 2.080651 11 C 6.591854 4.021893 5.238929 3.800816 1.344810 12 C 4.083772 3.010825 5.824291 2.419701 1.444407 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345491 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042195 22 C 6.069737 9.945701 11.625137 6.959511 7.950906 23 C 6.759702 10.211072 11.205364 6.762099 7.992362 24 C 6.292598 9.302077 9.900029 5.603864 7.127844 25 C 4.977783 7.982730 8.962367 4.465696 6.104524 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991430 6.920446 6.814206 4.782423 3.122707 33 H 6.776756 3.415751 5.039139 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732404 11.359611 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118226 9.741431 9.737790 5.790574 7.452476 40 H 4.921525 7.361530 7.951039 3.614003 5.602431 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839082 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954220 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170166 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941735 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976506 17 C 6.020392 8.031610 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379945 6.482613 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789894 3.730628 4.829831 7.715255 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182153 9.390761 5.085882 2.591265 8.158190 24 C 6.356279 8.521693 4.248215 3.509325 7.333422 25 C 5.523119 7.716502 2.867578 4.831462 6.634436 26 C 4.024339 4.365369 4.423073 11.339430 4.652799 27 C 4.398182 4.471400 5.180076 11.507104 4.775497 28 C 5.483730 5.047998 6.529368 12.820882 5.623639 29 C 6.175324 5.506984 7.203679 13.910732 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908997 4.866022 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347623 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907923 9.116531 4.071847 5.633649 8.111518 38 H 8.093465 10.325569 5.833746 3.490123 9.132562 39 H 6.614075 8.664837 4.888201 3.492588 7.469721 40 H 5.108766 7.194943 2.520197 5.646024 6.196321 41 H 4.187996 4.537493 4.923208 10.699308 4.577855 42 H 7.122989 6.232868 8.277094 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538479 7.736456 48 H 6.078360 6.931866 4.176265 11.318948 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368305 8.960322 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405189 6.524094 6.142544 6.763528 22 C 9.253519 7.483963 7.589949 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360671 6.825201 6.589767 6.593713 6.867655 25 C 7.383526 5.626587 5.334350 5.232068 5.558025 26 C 3.298780 2.514298 1.523581 2.534667 2.995184 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621342 6.561116 6.817604 6.309315 7.040846 38 H 10.093661 8.347073 8.552879 8.271608 8.857403 39 H 8.606969 7.280587 6.930193 7.069575 7.210347 40 H 6.829411 5.136020 4.615315 4.607077 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058688 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722952 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761400 7.935457 7.048819 8.888706 7.142674 33 H 5.722139 7.618951 7.213452 11.283110 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003139 9.874840 6.123339 45 H 2.552588 3.919489 3.531080 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428876 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915834 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410984 29 C 10.840779 11.847952 11.703191 10.513525 9.372108 30 C 10.323619 11.430708 11.448782 10.353770 9.123395 31 C 8.969951 10.100839 10.180202 9.137470 7.875342 32 H 7.923968 8.372041 8.095478 7.325243 6.817654 33 H 9.097276 10.060758 10.115150 9.208480 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070040 8.397787 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286501 4.290288 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265671 10.002675 44 H 7.090142 8.247350 8.556996 7.778494 6.542493 45 H 5.418990 6.518327 6.813468 6.092263 4.902044 46 H 6.434169 7.420874 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085246 7.122454 5.811281 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141597 3.656996 4.065580 4.061801 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171044 9.453987 10.588997 10.571222 40 H 5.884070 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739706 8.543074 5.218980 5.204583 37 H 9.141237 8.386679 9.278459 5.635001 6.814612 38 H 11.036376 9.131559 10.904456 7.023340 8.939193 39 H 9.432236 7.372456 9.479953 5.012389 8.078925 40 H 7.115645 6.447250 7.558675 2.743527 5.623995 41 H 3.368800 5.267274 4.217337 3.169807 4.519809 42 H 3.389592 7.975386 4.828808 6.929638 6.059533 43 H 2.135645 7.996777 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322791 5.421512 42 H 11.087156 12.242925 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133867 11.535422 9.225513 44 H 6.026056 7.104804 9.056861 8.291864 6.097308 45 H 4.824826 5.524770 7.339115 6.661957 4.586995 46 H 5.804357 6.869487 8.445815 6.372180 4.036742 47 H 5.371368 6.958483 8.858191 7.542244 5.155838 48 H 6.700588 8.106203 9.917877 8.081843 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830578354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3378. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000024 0.000000241 -0.000000049 2 9 0.000000260 0.000000813 0.000000495 3 9 -0.000000022 0.000000742 0.000000114 4 8 -0.000000059 0.000000079 0.000000029 5 7 0.000000474 -0.000000111 0.000000420 6 7 0.000000287 -0.000000270 0.000000512 7 7 0.000000543 -0.000000229 0.000000679 8 7 -0.000000093 -0.000000030 -0.000000218 9 7 -0.000000410 -0.000001715 -0.000000855 10 6 0.000000447 -0.000000391 0.000000517 11 6 0.000000458 0.000000200 0.000000656 12 6 0.000000188 0.000000135 0.000000383 13 6 0.000000028 0.000000185 0.000000145 14 6 -0.000000039 0.000000454 0.000000021 15 6 -0.000000246 0.000000606 -0.000000246 16 6 -0.000000109 0.000000183 -0.000000063 17 6 -0.000000162 -0.000000150 -0.000000108 18 6 -0.000000153 -0.000000247 -0.000000369 19 6 -0.000000597 -0.000001289 -0.000000972 20 6 -0.000000191 -0.000000580 -0.000000410 21 6 -0.000000159 -0.000000834 -0.000000246 22 6 -0.000000154 -0.000001137 -0.000000556 23 6 -0.000000229 -0.000001210 -0.000000620 24 6 -0.000000337 -0.000000940 -0.000000449 25 6 -0.000000212 -0.000000662 -0.000000516 26 6 0.000000071 0.000000559 0.000000211 27 6 0.000000001 0.000000545 0.000000143 28 6 0.000000092 0.000000752 0.000000176 29 6 0.000000125 0.000001008 0.000000373 30 6 0.000000199 0.000001028 0.000000474 31 6 0.000000218 0.000000765 0.000000407 32 1 0.000000464 -0.000000626 0.000000541 33 1 0.000000517 0.000000281 0.000000742 34 1 -0.000000083 -0.000000004 -0.000000198 35 1 0.000000038 0.000000589 0.000000146 36 1 -0.000000157 -0.000000231 -0.000000177 37 1 -0.000000154 -0.000000763 -0.000000294 38 1 -0.000000253 -0.000001261 -0.000000562 39 1 -0.000000439 -0.000000946 -0.000000748 40 1 -0.000000300 -0.000000455 -0.000000506 41 1 -0.000000051 0.000000345 -0.000000011 42 1 0.000000161 0.000001186 0.000000417 43 1 0.000000287 0.000001209 0.000000594 44 1 0.000000342 0.000000302 0.000000525 45 1 0.000000250 -0.000000066 0.000000285 46 1 -0.000000325 0.000000447 -0.000000357 47 1 -0.000000309 0.000000702 -0.000000311 48 1 -0.000000225 0.000000791 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001715 RMS 0.000000509 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 0.000000039 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= 6.91D-11 DEPred=-7.18D-12 R=-9.63D+00 Trust test=-9.63D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.80474842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-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 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 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0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12632 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.034367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693358 2 9 0 -1.999296 10.813152 2.800566 3 9 0 2.382591 9.366898 -0.039973 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112733 11.201112 5.092204 6 7 0 2.117570 10.929030 5.949318 7 7 0 2.699243 12.613261 4.557533 8 7 0 -0.488849 7.381094 6.490153 9 7 0 3.764181 4.213627 11.972954 10 6 0 3.042223 11.800594 5.588994 11 6 0 1.476801 12.202158 4.271305 12 6 0 -0.110675 10.433591 5.114460 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352211 8.341266 4.377543 15 6 0 -1.363542 7.116947 3.455199 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979996 4.694072 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114999 6.362596 10.059539 22 6 0 0.815601 5.789110 10.909365 23 6 0 2.015264 5.284079 10.388634 24 6 0 2.268898 5.361934 9.013076 25 6 0 1.328608 5.934766 8.171811 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296061 9.724343 0.662982 29 6 0 0.330571 10.509345 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996886 11.854830 6.095008 33 1 0 0.828091 12.596880 3.501692 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211720 8.974576 4.140779 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028805 6.769970 10.479510 38 1 0 0.624065 5.736984 11.975677 39 1 0 3.197536 4.971269 8.610951 40 1 0 1.519703 5.989011 7.105931 41 1 0 1.957299 8.680198 2.419937 42 1 0 0.453404 10.828070 -0.975822 43 1 0 -1.576000 11.482663 0.371975 44 1 0 -0.940585 11.085170 4.835912 45 1 0 -0.253852 10.109022 6.146633 46 1 0 -0.481169 6.499094 3.637257 47 1 0 -2.256680 6.513202 3.635054 48 1 0 -1.363560 7.424954 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439571 3.884179 5.596081 2.841714 0.000000 6 N 5.924569 5.184270 6.195328 3.083107 1.348469 7 N 7.625231 5.329503 5.637038 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144406 9.009736 10.158732 10 C 7.206046 5.845279 6.167922 4.057589 2.080651 11 C 6.591860 4.021898 5.238919 3.800803 1.344810 12 C 4.083775 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712788 3.807185 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260118 17 C 1.713265 6.331305 9.521313 4.976123 5.916621 18 C 2.540814 6.345494 8.773193 4.072118 5.333793 19 C 8.183772 11.568653 12.244535 7.975557 9.159455 20 C 3.979954 7.629232 9.471604 4.749110 6.043879 21 C 4.695788 8.720706 10.828847 6.073245 7.042228 22 C 6.069737 9.945716 11.625146 6.959523 7.950938 23 C 6.759702 10.211078 11.205364 6.762101 7.992372 24 C 6.292600 9.302072 9.900018 5.603855 7.127829 25 C 4.977785 7.982723 8.962355 4.465684 6.104505 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814231 4.782425 3.122707 33 H 6.776765 3.415756 5.039111 4.288975 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601076 6.039943 6.840446 37 H 4.419718 8.732431 11.359629 6.576996 7.296867 38 H 6.766780 10.808893 12.674562 7.981902 8.802141 39 H 7.118227 9.741418 9.737770 5.790557 7.452444 40 H 4.921528 7.361512 7.951015 3.613975 5.602385 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115131 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649286 5.472426 2.619525 5.173623 47 H 3.462972 4.387731 6.570559 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424525 0.000000 9 N 9.170178 11.255062 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941743 0.000000 11 C 2.201628 1.321097 5.659480 11.329790 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890383 2.475974 10.045155 5.722378 15 C 5.733301 6.923209 3.169513 10.357363 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020390 8.031615 2.305366 7.756217 7.336377 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236743 10.379949 6.482613 1.162374 9.093429 20 C 5.620834 7.858188 2.461103 5.390008 6.842567 21 C 6.536865 8.789929 3.730632 4.829830 7.715287 22 C 7.260576 9.511199 4.874981 3.508203 8.330794 23 C 7.182163 9.390765 5.085883 2.591264 8.158196 24 C 6.356262 8.521667 4.248213 3.509325 7.333397 25 C 5.523097 7.716472 2.867575 4.831462 6.634407 26 C 4.024350 4.365368 4.423074 11.339434 4.652808 27 C 4.398198 4.471398 5.180075 11.507106 4.775509 28 C 5.483748 5.047999 6.529368 12.820884 5.623655 29 C 6.175339 5.506989 7.203679 13.910734 6.298130 30 C 5.915796 5.416898 6.684520 13.782180 6.205074 31 C 4.909005 4.866026 5.359354 12.562639 5.432110 32 H 2.100039 2.150098 6.347620 9.643257 1.081838 33 H 3.230380 2.148552 6.153833 12.274439 3.145358 34 H 3.243620 5.022883 1.912372 8.158651 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921500 3.349247 7.712526 8.190133 37 H 6.907973 9.116590 4.071853 5.633648 8.111572 38 H 8.093510 10.325619 5.833750 3.490122 9.132611 39 H 6.614040 8.664787 4.888197 3.492589 7.469674 40 H 5.108717 7.194883 2.520190 5.646024 6.196262 41 H 4.188014 4.537487 4.923207 10.699309 4.577866 42 H 7.123005 6.232874 8.277093 14.912508 7.123524 43 H 6.712356 6.088912 7.445594 14.694868 6.974693 44 H 3.258276 3.957386 4.081759 10.967693 4.116032 45 H 2.516940 4.185358 2.759497 9.211205 3.746530 46 H 5.632353 6.953055 2.986135 9.629652 6.658038 47 H 6.632451 7.913461 3.468437 10.538472 7.736457 48 H 6.078368 6.931864 4.176264 11.318945 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205952 4.782511 4.812234 3.912267 4.669648 18 C 6.666157 4.379557 4.264954 3.667700 4.343321 19 C 10.368312 8.960334 8.921265 8.914422 9.256569 20 C 7.381185 5.359485 5.277401 4.930074 5.474196 21 C 8.374841 6.405219 6.524110 6.142549 6.763521 22 C 9.253551 7.483991 7.589963 7.340137 7.878859 23 C 9.250485 7.671636 7.622062 7.537871 7.927689 24 C 8.360650 6.825195 6.589761 6.593711 6.867656 25 C 7.383502 5.626576 5.334341 5.232065 5.558026 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356188 4.392498 3.848307 4.420305 4.635633 31 C 3.665466 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581275 4.861182 5.902126 34 H 4.384347 2.658529 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125004 5.740464 5.871531 4.948570 5.669215 37 H 8.621400 6.561162 6.817629 6.309323 7.040837 38 H 10.093710 8.347111 8.552900 8.271613 8.857394 39 H 8.606928 7.280568 6.930179 7.069570 7.210350 40 H 6.829359 5.135989 4.615292 4.607070 4.786772 41 H 4.007823 3.822480 2.724038 3.860046 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058685 43 H 5.004202 5.073351 4.697584 5.095393 5.348914 44 H 2.722168 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063052 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750406 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213551 7.959218 12.722955 9.089302 31 C 4.527306 6.851786 6.606906 11.482588 7.761154 32 H 6.761396 7.935453 7.048816 8.888710 7.142673 33 H 5.722140 7.618963 7.213460 11.283117 8.076528 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673442 3.406810 39 H 6.183016 5.881498 4.632037 2.674445 3.407197 40 H 3.778865 4.033093 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661646 13.617506 9.866469 44 H 3.378941 5.135206 5.003150 9.874854 6.123352 45 H 2.552589 3.919496 3.531089 8.120793 4.475396 46 H 2.763942 4.792919 4.183511 8.565962 5.078975 47 H 2.689583 4.480670 4.392886 9.428868 5.578469 48 H 3.434301 5.703892 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400911 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031572 9.072284 9.025013 7.915826 6.705346 27 C 8.696288 9.603543 9.356627 8.133937 7.049398 28 C 10.079073 10.986594 10.715479 9.471066 8.410973 29 C 10.840792 11.847963 11.703193 10.513516 9.372098 30 C 10.323634 11.430721 11.448785 10.353762 9.123386 31 C 8.969967 10.100853 10.180206 9.137463 7.875334 32 H 7.923998 8.372071 8.095482 7.325215 6.817623 33 H 9.097312 10.060791 10.115158 9.208460 8.151337 34 H 5.105036 5.998757 5.843249 4.725092 3.531852 35 H 6.800764 8.070045 8.397788 7.540981 6.166326 36 H 2.928439 4.248957 5.272061 5.286507 4.290295 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247982 9.040589 8.662396 7.387655 6.404428 42 H 11.918168 12.914332 12.740726 11.530514 10.411032 43 H 11.054343 12.213635 12.314750 11.265664 10.002667 44 H 7.090175 8.247380 8.557010 7.778490 6.542485 45 H 5.419025 6.518358 6.813482 6.092259 4.902034 46 H 6.434160 7.420865 7.299968 6.144544 4.914869 47 H 6.773735 7.929617 8.085239 7.122457 5.811286 48 H 7.826405 8.928556 8.928056 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608485 6.429645 7.194218 7.206759 33 H 3.141581 3.656972 4.065555 4.061782 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336233 9.142095 10.511781 11.159782 10.518195 38 H 10.051651 10.628428 12.013645 12.845593 12.382250 39 H 8.137880 8.171025 9.453968 10.588979 10.571206 40 H 5.884048 6.111581 7.450792 8.461075 8.304390 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321327 3.651797 4.733613 5.439410 5.222374 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187352 3.924476 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095803 4.161392 0.000000 34 H 4.431598 5.012215 4.960216 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849495 8.739701 8.543089 5.218980 5.204583 37 H 9.141262 8.386730 9.278518 5.635021 6.814623 38 H 11.036396 9.131607 10.904505 7.023356 8.939200 39 H 9.432221 7.372404 9.479912 5.012375 8.078920 40 H 7.115625 6.447189 7.558625 2.743500 5.623988 41 H 3.368800 5.267291 4.217310 3.169806 4.519809 42 H 3.389592 7.975409 4.828790 6.929638 6.059532 43 H 2.135646 7.996791 4.100764 6.553033 4.571490 44 H 2.804011 5.153283 2.682094 3.640363 2.560000 45 H 4.103360 4.595573 3.788899 2.553412 3.023849 46 H 4.246710 7.401178 6.238232 2.643507 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063949 7.871556 5.722852 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305974 0.000000 38 H 4.708442 2.457144 0.000000 39 H 6.301103 4.958709 4.304702 0.000000 40 H 4.762733 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804686 10.087229 7.322772 5.421486 42 H 11.087156 12.242947 13.917241 11.564540 9.479885 43 H 9.721112 11.165624 13.133888 11.535407 9.225495 44 H 6.026067 7.104853 9.056902 8.291848 6.097281 45 H 4.824833 5.524821 7.339156 6.661941 4.586965 46 H 5.804353 6.869476 8.445803 6.372185 4.036752 47 H 5.371361 6.958461 8.858171 7.542252 5.155854 48 H 6.700584 8.106197 9.917871 8.081844 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057779 4.762345 4.402297 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828362154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000032 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3115 1481. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 0.000000186 0.000000028 2 9 0.000000234 0.000000819 0.000000469 3 9 -0.000000008 0.000000749 0.000000101 4 8 -0.000000005 0.000000077 -0.000000132 5 7 0.000000174 0.000000047 0.000000529 6 7 0.000000448 -0.000000424 0.000000318 7 7 0.000000517 -0.000000101 0.000000757 8 7 -0.000000158 -0.000000123 -0.000000196 9 7 -0.000000446 -0.000001657 -0.000000904 10 6 0.000000453 -0.000000375 0.000000553 11 6 0.000000536 -0.000000063 0.000000661 12 6 0.000000327 0.000000094 0.000000351 13 6 0.000000089 0.000000425 0.000000134 14 6 -0.000000049 0.000000422 -0.000000024 15 6 -0.000000239 0.000000597 -0.000000195 16 6 -0.000000022 0.000000173 -0.000000092 17 6 -0.000000062 -0.000000112 -0.000000271 18 6 -0.000000194 -0.000000293 -0.000000080 19 6 -0.000000244 -0.000001565 -0.000000644 20 6 -0.000000229 -0.000000557 -0.000000348 21 6 -0.000000220 -0.000000761 -0.000000533 22 6 -0.000000286 -0.000001045 -0.000000509 23 6 -0.000000390 -0.000001108 -0.000000611 24 6 -0.000000370 -0.000000916 -0.000000790 25 6 -0.000000336 -0.000000635 -0.000000505 26 6 0.000000109 0.000000531 0.000000229 27 6 0.000000058 0.000000517 0.000000094 28 6 -0.000000008 0.000000778 0.000000235 29 6 0.000000165 0.000001008 0.000000369 30 6 0.000000237 0.000001013 0.000000441 31 6 0.000000139 0.000000831 0.000000362 32 1 0.000000473 -0.000000615 0.000000527 33 1 0.000000496 0.000000314 0.000000748 34 1 -0.000000071 -0.000000107 -0.000000008 35 1 0.000000016 0.000000605 0.000000146 36 1 -0.000000059 -0.000000230 -0.000000218 37 1 -0.000000089 -0.000000732 -0.000000298 38 1 -0.000000207 -0.000001244 -0.000000499 39 1 -0.000000391 -0.000001005 -0.000000718 40 1 -0.000000321 -0.000000478 -0.000000501 41 1 -0.000000052 0.000000346 -0.000000005 42 1 0.000000163 0.000001180 0.000000440 43 1 0.000000278 0.000001211 0.000000605 44 1 0.000000328 0.000000283 0.000000475 45 1 0.000000213 -0.000000023 0.000000345 46 1 -0.000000316 0.000000458 -0.000000357 47 1 -0.000000332 0.000000688 -0.000000314 48 1 -0.000000221 0.000000816 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001657 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000037 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -6.68D-11 DEPred=-1.03D-11 R= 6.46D+00 Trust test= 6.46D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.79594610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11761 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11044 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.047432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975533 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117576 10.929015 5.949308 7 7 0 2.699228 12.613270 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764183 4.213640 11.972958 10 6 0 3.042221 11.800589 5.588989 11 6 0 1.476785 12.202166 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277521 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694082 11.262084 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015264 5.284086 10.388635 24 6 0 2.268883 5.361904 9.013071 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996890 11.854821 6.094994 33 1 0 0.828067 12.596898 3.501721 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733753 7.069968 8.956131 37 1 0 -1.028778 6.770034 10.479513 38 1 0 0.624093 5.737053 11.975685 39 1 0 3.197509 4.971213 8.610944 40 1 0 1.519675 5.988950 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635042 48 1 0 -1.363555 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924574 5.184267 6.195307 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144405 9.009732 10.158720 10 C 7.206050 5.845274 6.167904 4.057590 2.080651 11 C 6.591855 4.021893 5.238929 3.800816 1.344810 12 C 4.083773 3.010826 5.824291 2.419701 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345491 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159444 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042194 22 C 6.069738 9.945701 11.625137 6.959511 7.950906 23 C 6.759702 10.211072 11.205364 6.762098 7.992361 24 C 6.292598 9.302077 9.900028 5.603863 7.127843 25 C 4.977783 7.982730 8.962367 4.465695 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991431 6.920445 6.814205 4.782423 3.122707 33 H 6.776756 3.415751 5.039140 4.288994 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732404 11.359611 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802095 39 H 7.118225 9.741431 9.737790 5.790573 7.452474 40 H 4.921525 7.361530 7.951038 3.614002 5.602429 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954220 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170165 11.255056 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941734 0.000000 11 C 2.201628 1.321097 5.659481 11.329781 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295080 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031611 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236731 10.379944 6.482612 1.162374 9.093422 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789894 3.730628 4.829831 7.715255 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182152 9.390760 5.085882 2.591265 8.158190 24 C 6.356278 8.521692 4.248215 3.509325 7.333421 25 C 5.523118 7.716501 2.867578 4.831462 6.634435 26 C 4.024339 4.365369 4.423073 11.339429 4.652799 27 C 4.398181 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623639 29 C 6.175323 5.506984 7.203679 13.910731 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347623 9.643249 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907924 9.116532 4.071847 5.633649 8.111519 38 H 8.093465 10.325568 5.833746 3.490123 9.132562 39 H 6.614073 8.664836 4.888201 3.492588 7.469719 40 H 5.108765 7.194942 2.520197 5.646024 6.196319 41 H 4.187995 4.537493 4.923208 10.699307 4.577854 42 H 7.122988 6.232868 8.277094 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538480 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368304 8.960321 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277396 4.930074 5.474200 21 C 8.374806 6.405188 6.524094 6.142544 6.763528 22 C 9.253518 7.483962 7.589949 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360670 6.825200 6.589767 6.593713 6.867655 25 C 7.383526 5.626586 5.334349 5.232068 5.558025 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621342 6.561116 6.817604 6.309315 7.040846 38 H 10.093661 8.347073 8.552879 8.271608 8.857403 39 H 8.606968 7.280586 6.930193 7.069575 7.210347 40 H 6.829410 5.136019 4.615314 4.607077 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058688 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942049 3.762361 2.451475 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761400 7.935458 7.048819 8.888705 7.142673 33 H 5.722140 7.618951 7.213452 11.283109 8.076520 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003139 9.874840 6.123339 45 H 2.552589 3.919489 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183515 8.565968 5.078979 47 H 2.689585 4.480677 4.392892 9.428876 5.578475 48 H 3.434301 5.703896 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025009 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410983 29 C 10.840779 11.847951 11.703191 10.513524 9.372108 30 C 10.323619 11.430708 11.448781 10.353769 9.123395 31 C 8.969951 10.100839 10.180202 9.137469 7.875342 32 H 7.923969 8.372041 8.095478 7.325241 6.817653 33 H 9.097276 10.060758 10.115150 9.208479 8.151359 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286501 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662395 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530522 10.411042 43 H 11.054328 12.213621 12.314746 11.265670 10.002675 44 H 7.090142 8.247349 8.556995 7.778494 6.542492 45 H 5.418990 6.518326 6.813467 6.092262 4.902043 46 H 6.434169 7.420875 7.299973 6.144544 4.914867 47 H 6.773751 7.929632 8.085246 7.122455 5.811282 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608467 6.429623 7.194197 7.206742 33 H 3.141597 3.656997 4.065581 4.061801 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171043 9.453986 10.588996 10.571221 40 H 5.884070 6.111605 7.450815 8.461097 8.304409 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439414 5.222377 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739707 8.543074 5.218980 5.204583 37 H 9.141237 8.386679 9.278459 5.635001 6.814612 38 H 11.036376 9.131559 10.904455 7.023340 8.939193 39 H 9.432235 7.372454 9.479952 5.012389 8.078925 40 H 7.115644 6.447248 7.558675 2.743526 5.623995 41 H 3.368800 5.267273 4.217338 3.169807 4.519809 42 H 3.389592 7.975385 4.828808 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238248 2.643507 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722865 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322791 5.421512 42 H 11.087156 12.242925 13.917223 11.564557 9.479906 43 H 9.721110 11.165598 13.133866 11.535421 9.225513 44 H 6.026057 7.104804 9.056861 8.291863 6.097307 45 H 4.824826 5.524770 7.339114 6.661956 4.586994 46 H 5.804357 6.869487 8.445815 6.372181 4.036742 47 H 5.371368 6.958483 8.858192 7.542245 5.155838 48 H 6.700588 8.106203 9.917878 8.081843 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830730372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000033 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000007 0.000000279 -0.000000121 2 9 0.000000278 0.000000810 0.000000484 3 9 0.000000003 0.000000734 0.000000094 4 8 -0.000000100 0.000000066 0.000000100 5 7 0.000000591 -0.000000159 0.000000501 6 7 0.000000198 -0.000000201 0.000000421 7 7 0.000000644 -0.000000157 0.000000647 8 7 -0.000000282 0.000000051 -0.000000297 9 7 -0.000000494 -0.000001667 -0.000000931 10 6 0.000000422 -0.000000470 0.000000580 11 6 0.000000327 0.000000150 0.000000663 12 6 0.000000184 0.000000162 0.000000401 13 6 0.000000004 0.000000165 0.000000099 14 6 -0.000000084 0.000000460 0.000000088 15 6 -0.000000238 0.000000618 -0.000000245 16 6 0.000000088 0.000000107 0.000000025 17 6 -0.000000218 -0.000000165 -0.000000021 18 6 0.000000011 -0.000000233 -0.000000537 19 6 -0.000000313 -0.000001457 -0.000000714 20 6 -0.000000180 -0.000000601 -0.000000402 21 6 -0.000000175 -0.000000828 -0.000000237 22 6 -0.000000276 -0.000001089 -0.000000508 23 6 -0.000000329 -0.000001149 -0.000000735 24 6 -0.000000332 -0.000000920 -0.000000579 25 6 -0.000000237 -0.000000642 -0.000000544 26 6 0.000000075 0.000000569 0.000000181 27 6 -0.000000069 0.000000564 0.000000201 28 6 0.000000117 0.000000731 0.000000197 29 6 0.000000115 0.000001025 0.000000340 30 6 0.000000152 0.000001039 0.000000518 31 6 0.000000282 0.000000713 0.000000445 32 1 0.000000479 -0.000000616 0.000000538 33 1 0.000000522 0.000000295 0.000000730 34 1 -0.000000058 0.000000020 -0.000000253 35 1 0.000000057 0.000000571 0.000000142 36 1 -0.000000196 -0.000000244 -0.000000130 37 1 -0.000000157 -0.000000766 -0.000000289 38 1 -0.000000242 -0.000001271 -0.000000531 39 1 -0.000000411 -0.000000962 -0.000000739 40 1 -0.000000301 -0.000000458 -0.000000481 41 1 -0.000000049 0.000000348 -0.000000025 42 1 0.000000164 0.000001190 0.000000401 43 1 0.000000286 0.000001214 0.000000583 44 1 0.000000359 0.000000294 0.000000542 45 1 0.000000257 -0.000000051 0.000000245 46 1 -0.000000341 0.000000450 -0.000000366 47 1 -0.000000301 0.000000700 -0.000000319 48 1 -0.000000226 0.000000777 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000511 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 0.000000045 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= 3.23D-11 DEPred=-1.05D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.41926023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.199804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975543 6.693358 2 9 0 -1.999297 10.813152 2.800566 3 9 0 2.382591 9.366898 -0.039973 4 8 0 1.081470 8.427452 4.474815 5 7 0 1.112734 11.201111 5.092205 6 7 0 2.117570 10.929029 5.949319 7 7 0 2.699245 12.613259 4.557534 8 7 0 -0.488849 7.381095 6.490153 9 7 0 3.764182 4.213629 11.972955 10 6 0 3.042223 11.800592 5.588996 11 6 0 1.476803 12.202156 4.271305 12 6 0 -0.110675 10.433592 5.114459 13 6 0 -0.055621 9.193682 4.182002 14 6 0 -1.352212 8.341267 4.377543 15 6 0 -1.363543 7.116948 3.455199 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183719 7.277527 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979997 4.694074 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.115000 6.362594 10.059538 22 6 0 0.815601 5.789108 10.909365 23 6 0 2.015264 5.284081 10.388634 24 6 0 2.268900 5.361937 9.013076 25 6 0 1.328609 5.934769 8.171812 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182919 9.292702 1.975275 28 6 0 1.296061 9.724342 0.662982 29 6 0 0.330571 10.509345 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438701 2.107755 32 1 0 3.996887 11.854828 6.095010 33 1 0 0.828095 12.596879 3.501691 34 1 0 0.904309 7.985735 5.327962 35 1 0 -2.211720 8.974576 4.140780 36 1 0 -2.733752 7.069974 8.956136 37 1 0 -1.028808 6.769966 10.479509 38 1 0 0.624063 5.736980 11.975676 39 1 0 3.197539 4.971275 8.610951 40 1 0 1.519705 5.989015 7.105931 41 1 0 1.957298 8.680197 2.419937 42 1 0 0.453404 10.828069 -0.975823 43 1 0 -1.576000 11.482663 0.371975 44 1 0 -0.940584 11.085171 4.835911 45 1 0 -0.253853 10.109023 6.146632 46 1 0 -0.481170 6.499094 3.637256 47 1 0 -2.256681 6.513203 3.635054 48 1 0 -1.363562 7.424955 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912921 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439572 3.884180 5.596081 2.841713 0.000000 6 N 5.924568 5.184270 6.195330 3.083107 1.348469 7 N 7.625232 5.329504 5.637038 4.488320 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684799 13.144406 9.009736 10.158731 10 C 7.206046 5.845280 6.167923 4.057589 2.080651 11 C 6.591861 4.021899 5.238918 3.800802 1.344810 12 C 4.083776 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712788 3.807184 5.595714 2.955526 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331305 9.521313 4.976123 5.916621 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159454 20 C 3.979954 7.629232 9.471603 4.749110 6.043878 21 C 4.695787 8.720707 10.828847 6.073246 7.042229 22 C 6.069737 9.945717 11.625147 6.959524 7.950938 23 C 6.759703 10.211078 11.205364 6.762101 7.992370 24 C 6.292600 9.302071 9.900017 5.603854 7.127826 25 C 4.977785 7.982723 8.962354 4.465683 6.104502 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146148 30 C 6.920198 2.342378 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679089 32 H 7.991424 6.920452 6.814233 4.782425 3.122707 33 H 6.776767 3.415757 5.039109 4.288973 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241675 10.601076 6.039943 6.840447 37 H 4.419717 8.732432 11.359630 6.576997 7.296869 38 H 6.766780 10.808894 12.674563 7.981903 8.802142 39 H 7.118228 9.741417 9.737768 5.790555 7.452439 40 H 4.921529 7.361511 7.951013 3.613973 5.602380 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115131 43 H 7.361163 2.554501 4.507395 5.764526 5.439589 44 H 4.149060 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721349 2.042556 46 H 4.205333 4.649286 5.472426 2.619526 5.173623 47 H 3.462971 4.387731 6.570559 3.938630 5.954220 48 H 4.608685 3.469744 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170175 11.255058 7.627728 0.000000 10 C 1.320773 1.357193 5.728221 9.941739 0.000000 11 C 2.201628 1.321097 5.659480 11.329787 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733301 6.923209 3.169513 10.357365 6.774983 16 C 4.705465 6.423623 1.304161 8.888377 5.976503 17 C 6.020389 8.031615 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538021 19 C 8.236740 10.379946 6.482614 1.162374 9.093425 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536864 8.789929 3.730632 4.829831 7.715286 22 C 7.260575 9.511199 4.874981 3.508204 8.330793 23 C 7.182160 9.390762 5.085883 2.591265 8.158192 24 C 6.356258 8.521662 4.248213 3.509325 7.333392 25 C 5.523093 7.716467 2.867575 4.831462 6.634402 26 C 4.024351 4.365369 4.423074 11.339434 4.652809 27 C 4.398200 4.471398 5.180075 11.507107 4.775510 28 C 5.483749 5.048000 6.529367 12.820884 5.623656 29 C 6.175341 5.506991 7.203678 13.910734 6.298131 30 C 5.915797 5.416899 6.684520 13.782180 6.205075 31 C 4.909006 4.866028 5.359354 12.562639 5.432111 32 H 2.100039 2.150098 6.347618 9.643252 1.081838 33 H 3.230380 2.148552 6.153832 12.274437 3.145358 34 H 3.243619 5.022881 1.912372 8.158651 4.380862 35 H 5.082662 6.126278 3.320696 10.941709 6.139024 36 H 6.889744 8.921500 3.349247 7.712526 8.190133 37 H 6.907975 9.116592 4.071854 5.633648 8.111573 38 H 8.093510 10.325620 5.833751 3.490123 9.132611 39 H 6.614034 8.664780 4.888197 3.492589 7.469666 40 H 5.108711 7.194876 2.520190 5.646024 6.196255 41 H 4.188015 4.537486 4.923207 10.699309 4.577866 42 H 7.123007 6.232876 8.277093 14.912509 7.123526 43 H 6.712357 6.088914 7.445594 14.694868 6.974695 44 H 3.258276 3.957387 4.081759 10.967694 4.116032 45 H 2.516940 4.185358 2.759496 9.211206 3.746530 46 H 5.632353 6.953054 2.986135 9.629654 6.658038 47 H 6.632451 7.913461 3.468438 10.538474 7.736457 48 H 6.078368 6.931864 4.176265 11.318946 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205953 4.782512 4.812234 3.912267 4.669648 18 C 6.666156 4.379557 4.264954 3.667700 4.343321 19 C 10.368310 8.960334 8.921266 8.914422 9.256570 20 C 7.381184 5.359485 5.277401 4.930074 5.474197 21 C 8.374842 6.405221 6.524111 6.142549 6.763521 22 C 9.253551 7.483992 7.589964 7.340137 7.878859 23 C 9.250483 7.671636 7.622062 7.537871 7.927691 24 C 8.360646 6.825194 6.589760 6.593711 6.867657 25 C 7.383499 5.626575 5.334340 5.232065 5.558028 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380893 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626285 7.625636 33 H 1.081173 2.856943 3.581274 4.861182 5.902125 34 H 4.384345 2.658529 1.921932 2.474183 3.066788 35 H 4.903011 2.737000 2.167596 1.093569 2.154114 36 H 8.125005 5.740465 5.871531 4.948570 5.669214 37 H 8.621402 6.561165 6.817631 6.309324 7.040837 38 H 10.093711 8.347113 8.552901 8.271614 8.857394 39 H 8.606922 7.280566 6.930178 7.069570 7.210352 40 H 6.829354 5.135987 4.615290 4.607071 4.786774 41 H 4.007822 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172759 6.058685 43 H 5.004204 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731488 4.174655 46 H 6.063052 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719593 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403456 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798746 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213552 7.959218 12.722956 9.089302 31 C 4.527306 6.851786 6.606906 11.482589 7.761154 32 H 6.761395 7.935452 7.048814 8.888706 7.142670 33 H 5.722141 7.618965 7.213460 11.283115 8.076527 34 H 2.428646 4.176597 3.161359 7.096288 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737998 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673443 3.406810 39 H 6.183016 5.881498 4.632037 2.674446 3.407197 40 H 3.778865 4.033093 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774742 8.661646 13.617507 9.866469 44 H 3.378942 5.135207 5.003151 9.874854 6.123353 45 H 2.552589 3.919497 3.531090 8.120793 4.475396 46 H 2.763942 4.792919 4.183511 8.565964 5.078975 47 H 2.689583 4.480669 4.392886 9.428870 5.578469 48 H 3.434301 5.703892 5.399615 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031573 9.072285 9.025013 7.915825 6.705345 27 C 8.696289 9.603544 9.356626 8.133936 7.049397 28 C 10.079073 10.986595 10.715479 9.471065 8.410972 29 C 10.840792 11.847964 11.703193 10.513515 9.372097 30 C 10.323635 11.430722 11.448785 10.353762 9.123386 31 C 8.969968 10.100854 10.180206 9.137462 7.875333 32 H 7.923997 8.372069 8.095477 7.325208 6.817617 33 H 9.097313 10.060792 10.115156 9.208457 8.151334 34 H 5.105036 5.998758 5.843250 4.725092 3.531851 35 H 6.800764 8.070045 8.397788 7.540981 6.166326 36 H 2.928438 4.248956 5.272061 5.286508 4.290296 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247982 9.040589 8.662396 7.387654 6.404427 42 H 11.918169 12.914333 12.740726 11.530513 10.411032 43 H 11.054344 12.213636 12.314750 11.265663 10.002666 44 H 7.090177 8.247381 8.557010 7.778489 6.542485 45 H 5.419026 6.518360 6.813482 6.092258 4.902033 46 H 6.434160 7.420866 7.299969 6.144546 4.914871 47 H 6.773735 7.929617 8.085240 7.122459 5.811288 48 H 7.826405 8.928556 8.928057 7.816284 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608486 6.429647 7.194221 7.206761 33 H 3.141580 3.656970 4.065554 4.061782 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294930 8.307421 9.594867 10.024136 9.209195 37 H 8.336234 9.142096 10.511782 11.159783 10.518196 38 H 10.051652 10.628429 12.013646 12.845594 12.382251 39 H 8.137879 8.171024 9.453967 10.588978 10.571205 40 H 5.884046 6.111580 7.450791 8.461074 8.304388 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321327 3.651797 4.733612 5.439409 5.222374 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187353 3.924477 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471037 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012213 4.960214 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849495 8.739700 8.543091 5.218980 5.204583 37 H 9.141264 8.386731 9.278521 5.635022 6.814623 38 H 11.036397 9.131606 10.904507 7.023357 8.939200 39 H 9.432220 7.372396 9.479908 5.012374 8.078920 40 H 7.115623 6.447181 7.558620 2.743497 5.623988 41 H 3.368800 5.267292 4.217308 3.169806 4.519809 42 H 3.389592 7.975411 4.828790 6.929638 6.059533 43 H 2.135646 7.996794 4.100765 6.553033 4.571491 44 H 2.804011 5.153283 2.682095 3.640364 2.560000 45 H 4.103360 4.595572 3.788899 2.553412 3.023848 46 H 4.246709 7.401178 6.238232 2.643508 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063949 7.871557 5.722852 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305972 0.000000 38 H 4.708441 2.457144 0.000000 39 H 6.301104 4.958710 4.304702 0.000000 40 H 4.762734 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804687 10.087229 7.322770 5.421484 42 H 11.087157 12.242948 13.917242 11.564539 9.479883 43 H 9.721113 11.165625 13.133889 11.535406 9.225493 44 H 6.026069 7.104856 9.056904 8.291846 6.097280 45 H 4.824834 5.524824 7.339158 6.661939 4.586963 46 H 5.804353 6.869476 8.445804 6.372187 4.036755 47 H 5.371360 6.958460 8.858171 7.542255 5.155857 48 H 6.700584 8.106197 9.917871 8.081846 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057778 4.762345 4.402298 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828351617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000033 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2653 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3050 2477. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000129 0.000000178 0.000000043 2 9 0.000000226 0.000000820 0.000000475 3 9 -0.000000023 0.000000753 0.000000113 4 8 0.000000006 0.000000077 -0.000000151 5 7 0.000000170 0.000000087 0.000000505 6 7 0.000000448 -0.000000454 0.000000328 7 7 0.000000460 -0.000000102 0.000000735 8 7 -0.000000090 -0.000000181 -0.000000095 9 7 -0.000000395 -0.000001686 -0.000000860 10 6 0.000000473 -0.000000369 0.000000562 11 6 0.000000553 -0.000000074 0.000000661 12 6 0.000000346 0.000000098 0.000000339 13 6 0.000000116 0.000000428 0.000000157 14 6 -0.000000040 0.000000407 -0.000000044 15 6 -0.000000242 0.000000604 -0.000000195 16 6 -0.000000120 0.000000227 -0.000000156 17 6 0.000000005 -0.000000115 -0.000000296 18 6 -0.000000228 -0.000000314 0.000000008 19 6 -0.000000370 -0.000001490 -0.000000760 20 6 -0.000000245 -0.000000545 -0.000000363 21 6 -0.000000196 -0.000000761 -0.000000580 22 6 -0.000000242 -0.000001064 -0.000000521 23 6 -0.000000375 -0.000001116 -0.000000601 24 6 -0.000000369 -0.000000925 -0.000000740 25 6 -0.000000368 -0.000000630 -0.000000456 26 6 0.000000115 0.000000523 0.000000239 27 6 0.000000094 0.000000508 0.000000060 28 6 -0.000000022 0.000000791 0.000000223 29 6 0.000000174 0.000000998 0.000000384 30 6 0.000000251 0.000001011 0.000000428 31 6 0.000000096 0.000000863 0.000000338 32 1 0.000000474 -0.000000615 0.000000528 33 1 0.000000511 0.000000307 0.000000767 34 1 -0.000000086 -0.000000113 0.000000007 35 1 0.000000012 0.000000617 0.000000143 36 1 -0.000000041 -0.000000226 -0.000000254 37 1 -0.000000083 -0.000000733 -0.000000297 38 1 -0.000000203 -0.000001244 -0.000000513 39 1 -0.000000400 -0.000001003 -0.000000711 40 1 -0.000000314 -0.000000481 -0.000000514 41 1 -0.000000052 0.000000344 -0.000000002 42 1 0.000000161 0.000001178 0.000000449 43 1 0.000000281 0.000001208 0.000000609 44 1 0.000000321 0.000000282 0.000000471 45 1 0.000000199 -0.000000031 0.000000367 46 1 -0.000000302 0.000000454 -0.000000353 47 1 -0.000000336 0.000000687 -0.000000311 48 1 -0.000000220 0.000000822 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000042 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -2.77D-11 DEPred=-1.20D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.29934394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000023 0.000004 NO Predicted change in Energy=-1.222869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975532 6.693351 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112730 11.201106 5.092209 6 7 0 2.117577 10.929014 5.949308 7 7 0 2.699229 12.613270 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764183 4.213641 11.972959 10 6 0 3.042222 11.800588 5.588989 11 6 0 1.476785 12.202166 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455190 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183721 7.277520 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694083 11.262085 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015264 5.284086 10.388635 24 6 0 2.268883 5.361904 9.013072 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724354 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996890 11.854820 6.094994 33 1 0 0.828066 12.596899 3.501722 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974569 4.140774 36 1 0 -2.733753 7.069966 8.956131 37 1 0 -1.028778 6.770034 10.479513 38 1 0 0.624093 5.737054 11.975685 39 1 0 3.197509 4.971213 8.610945 40 1 0 1.519675 5.988950 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453411 10.828087 -0.975815 43 1 0 -1.575997 11.482671 0.371982 44 1 0 -0.940587 11.085159 4.835918 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635041 48 1 0 -1.363555 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924575 5.184267 6.195306 3.083100 1.348469 7 N 7.625230 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260561 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144406 9.009733 10.158720 10 C 7.206050 5.845273 6.167903 4.057590 2.080651 11 C 6.591855 4.021893 5.238929 3.800817 1.344810 12 C 4.083773 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159443 20 C 3.979953 7.629227 9.471604 4.749108 6.043870 21 C 4.695788 8.720689 10.828837 6.073232 7.042194 22 C 6.069737 9.945700 11.625138 6.959511 7.950905 23 C 6.759702 10.211072 11.205365 6.762098 7.992360 24 C 6.292598 9.302077 9.900029 5.603863 7.127842 25 C 4.977783 7.982730 8.962367 4.465696 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991432 6.920445 6.814204 4.782423 3.122707 33 H 6.776756 3.415751 5.039141 4.288994 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732403 11.359611 6.576974 7.296814 38 H 6.766781 10.808870 12.674547 7.981885 8.802095 39 H 7.118226 9.741431 9.737790 5.790574 7.452474 40 H 4.921525 7.361530 7.951039 3.614002 5.602429 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149052 2.310303 6.145747 3.358953 2.072496 45 H 3.492325 3.839082 6.765771 2.721350 2.042557 46 H 4.205336 4.649287 5.472430 2.619523 5.173623 47 H 3.462975 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469746 4.877633 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170164 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941733 0.000000 11 C 2.201628 1.321097 5.659481 11.329780 2.085210 12 C 2.430540 3.599550 3.369459 10.036988 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357368 6.774980 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020393 8.031611 2.305366 7.756216 7.336379 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236731 10.379943 6.482613 1.162374 9.093421 20 C 5.620829 7.858184 2.461103 5.390008 6.842564 21 C 6.536833 8.789894 3.730628 4.829831 7.715254 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182152 9.390760 5.085882 2.591265 8.158189 24 C 6.356277 8.521692 4.248215 3.509325 7.333420 25 C 5.523118 7.716501 2.867578 4.831462 6.634435 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398180 4.471400 5.180076 11.507104 4.775496 28 C 5.483728 5.047998 6.529368 12.820882 5.623638 29 C 6.175323 5.506984 7.203679 13.910731 6.298113 30 C 5.915783 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347623 9.643248 1.081838 33 H 3.230380 2.148552 6.153834 12.274430 3.145358 34 H 3.243614 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921495 3.349247 7.712523 8.190135 37 H 6.907924 9.116531 4.071846 5.633649 8.111518 38 H 8.093464 10.325568 5.833746 3.490123 9.132562 39 H 6.614072 8.664835 4.888201 3.492588 7.469718 40 H 5.108764 7.194942 2.520197 5.646024 6.196319 41 H 4.187994 4.537493 4.923208 10.699308 4.577854 42 H 7.122988 6.232868 8.277094 14.912506 7.123507 43 H 6.712345 6.088903 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746534 46 H 5.632345 6.953061 2.986137 9.629658 6.658036 47 H 6.632448 7.913464 3.468440 10.538481 7.736456 48 H 6.078359 6.931866 4.176265 11.318949 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205945 4.782504 4.812231 3.912268 4.669651 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368304 8.960320 8.921260 8.914421 9.256574 20 C 7.381178 5.359474 5.277396 4.930074 5.474200 21 C 8.374805 6.405188 6.524094 6.142544 6.763529 22 C 9.253518 7.483962 7.589949 7.340133 7.878866 23 C 9.250476 7.671623 7.622057 7.537870 7.927694 24 C 8.360670 6.825200 6.589767 6.593713 6.867656 25 C 7.383525 5.626586 5.334349 5.232068 5.558026 26 C 3.298780 2.514297 1.523581 2.534667 2.995184 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356188 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384356 2.658528 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124995 5.740457 5.871529 4.948571 5.669219 37 H 8.621341 6.561115 6.817603 6.309314 7.040846 38 H 10.093660 8.347072 8.552879 8.271608 8.857404 39 H 8.606968 7.280586 6.930193 7.069575 7.210348 40 H 6.829410 5.136019 4.615314 4.607078 4.786766 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519768 6.129056 5.434472 6.172761 6.058688 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761401 7.935458 7.048819 8.888704 7.142673 33 H 5.722140 7.618951 7.213452 11.283109 8.076519 34 H 2.428648 4.176598 3.161359 7.096284 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623496 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135196 5.003139 9.874839 6.123339 45 H 2.552589 3.919489 3.531080 8.120777 4.475382 46 H 2.763942 4.792923 4.183515 8.565969 5.078980 47 H 2.689585 4.480676 4.392892 9.428877 5.578476 48 H 3.434301 5.703895 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025009 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410984 29 C 10.840779 11.847951 11.703191 10.513525 9.372108 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180201 9.137469 7.875342 32 H 7.923968 8.372041 8.095477 7.325241 6.817653 33 H 9.097275 10.060757 10.115149 9.208479 8.151359 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247972 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530523 10.411043 43 H 11.054327 12.213621 12.314745 11.265670 10.002675 44 H 7.090142 8.247349 8.556995 7.778493 6.542492 45 H 5.418990 6.518326 6.813467 6.092262 4.902043 46 H 6.434170 7.420875 7.299973 6.144545 4.914868 47 H 6.773751 7.929633 8.085247 7.122456 5.811282 48 H 7.826410 8.928562 8.928060 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429622 7.194197 7.206742 33 H 3.141598 3.656998 4.065582 4.061802 3.593027 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171043 9.453987 10.588997 10.571222 40 H 5.884070 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439413 5.222377 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739708 8.543074 5.218980 5.204583 37 H 9.141236 8.386679 9.278458 5.635001 6.814611 38 H 11.036375 9.131558 10.904455 7.023340 8.939192 39 H 9.432236 7.372453 9.479952 5.012389 8.078925 40 H 7.115645 6.447248 7.558675 2.743527 5.623995 41 H 3.368800 5.267272 4.217339 3.169807 4.519809 42 H 3.389592 7.975385 4.828809 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559999 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401172 6.238248 2.643508 3.062083 47 H 4.425518 8.584370 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722866 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322792 5.421512 42 H 11.087156 12.242925 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133866 11.535422 9.225513 44 H 6.026057 7.104803 9.056860 8.291863 6.097307 45 H 4.824827 5.524770 7.339114 6.661956 4.586994 46 H 5.804357 6.869488 8.445816 6.372182 4.036743 47 H 5.371367 6.958483 8.858192 7.542246 5.155839 48 H 6.700588 8.106203 9.917878 8.081844 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490734 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830694533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000034 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000000239 -0.000000036 2 9 0.000000254 0.000000816 0.000000502 3 9 -0.000000028 0.000000742 0.000000121 4 8 -0.000000058 0.000000083 0.000000043 5 7 0.000000484 -0.000000155 0.000000407 6 7 0.000000293 -0.000000252 0.000000561 7 7 0.000000547 -0.000000273 0.000000696 8 7 -0.000000048 -0.000000034 -0.000000226 9 7 -0.000000409 -0.000001721 -0.000000852 10 6 0.000000440 -0.000000365 0.000000479 11 6 0.000000489 0.000000272 0.000000645 12 6 0.000000159 0.000000132 0.000000381 13 6 0.000000026 0.000000146 0.000000151 14 6 -0.000000031 0.000000458 0.000000011 15 6 -0.000000246 0.000000607 -0.000000252 16 6 -0.000000143 0.000000190 -0.000000053 17 6 -0.000000188 -0.000000153 -0.000000092 18 6 -0.000000188 -0.000000221 -0.000000412 19 6 -0.000000657 -0.000001244 -0.000001028 20 6 -0.000000183 -0.000000584 -0.000000415 21 6 -0.000000153 -0.000000847 -0.000000184 22 6 -0.000000125 -0.000001155 -0.000000569 23 6 -0.000000201 -0.000001228 -0.000000612 24 6 -0.000000329 -0.000000948 -0.000000383 25 6 -0.000000180 -0.000000671 -0.000000529 26 6 0.000000061 0.000000563 0.000000217 27 6 0.000000004 0.000000545 0.000000141 28 6 0.000000103 0.000000754 0.000000158 29 6 0.000000119 0.000001006 0.000000382 30 6 0.000000201 0.000001028 0.000000472 31 6 0.000000225 0.000000765 0.000000399 32 1 0.000000451 -0.000000632 0.000000540 33 1 0.000000509 0.000000277 0.000000735 34 1 -0.000000088 0.000000006 -0.000000217 35 1 0.000000036 0.000000590 0.000000147 36 1 -0.000000164 -0.000000229 -0.000000184 37 1 -0.000000162 -0.000000767 -0.000000296 38 1 -0.000000260 -0.000001262 -0.000000574 39 1 -0.000000448 -0.000000937 -0.000000755 40 1 -0.000000299 -0.000000450 -0.000000512 41 1 -0.000000049 0.000000342 -0.000000008 42 1 0.000000160 0.000001186 0.000000418 43 1 0.000000289 0.000001208 0.000000594 44 1 0.000000338 0.000000309 0.000000531 45 1 0.000000256 -0.000000076 0.000000286 46 1 -0.000000324 0.000000446 -0.000000355 47 1 -0.000000307 0.000000705 -0.000000309 48 1 -0.000000226 0.000000790 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001721 RMS 0.000000511 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 0.000000050 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 3.73D-11 DEPred=-1.22D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.46064736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11761 -0.00000 0.00000 -0.00001 -0.00001 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.27172 0.00000 0.00000 0.00001 0.00001 1.27173 D6 -0.83374 -0.00000 0.00000 0.00001 0.00001 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11044 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.633639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975545 6.693359 2 9 0 -1.999296 10.813153 2.800566 3 9 0 2.382590 9.366895 -0.039974 4 8 0 1.081471 8.427453 4.474816 5 7 0 1.112735 11.201112 5.092203 6 7 0 2.117570 10.929031 5.949319 7 7 0 2.699247 12.613258 4.557531 8 7 0 -0.488849 7.381096 6.490155 9 7 0 3.764181 4.213626 11.972954 10 6 0 3.042224 11.800594 5.588994 11 6 0 1.476804 12.202156 4.271302 12 6 0 -0.110674 10.433593 5.114459 13 6 0 -0.055620 9.193683 4.182003 14 6 0 -1.352212 8.341268 4.377544 15 6 0 -1.363544 7.116949 3.455200 16 6 0 -1.474793 7.893223 5.807165 17 6 0 -2.183719 7.277529 8.049450 18 6 0 -0.864189 7.032605 7.768895 19 6 0 2.979996 4.694072 11.262081 20 6 0 0.123379 6.438858 8.679765 21 6 0 -0.115003 6.362587 10.059538 22 6 0 0.815597 5.789100 10.909364 23 6 0 2.015264 5.284079 10.388634 24 6 0 2.268903 5.361943 9.013077 25 6 0 1.328612 5.934775 8.171813 26 6 0 0.066462 9.647613 2.732747 27 6 0 1.182919 9.292701 1.975275 28 6 0 1.296060 9.724340 0.662981 29 6 0 0.330570 10.509343 0.053105 30 6 0 -0.787962 10.870524 0.796541 31 6 0 -0.899102 10.438700 2.107755 32 1 0 3.996887 11.854830 6.095009 33 1 0 0.828097 12.596877 3.501687 34 1 0 0.904309 7.985736 5.327962 35 1 0 -2.211720 8.974578 4.140781 36 1 0 -2.733753 7.069976 8.956137 37 1 0 -1.028813 6.769953 10.479509 38 1 0 0.624057 5.736967 11.975675 39 1 0 3.197543 4.971285 8.610953 40 1 0 1.519710 5.989027 7.105933 41 1 0 1.957298 8.680196 2.419937 42 1 0 0.453403 10.828066 -0.975824 43 1 0 -1.576001 11.482662 0.371974 44 1 0 -0.940584 11.085172 4.835911 45 1 0 -0.253852 10.109025 6.146632 46 1 0 -0.481170 6.499095 3.637258 47 1 0 -2.256681 6.513204 3.635056 48 1 0 -1.363562 7.424956 2.406757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912921 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439572 3.884180 5.596081 2.841713 0.000000 6 N 5.924569 5.184271 6.195332 3.083108 1.348469 7 N 7.625232 5.329504 5.637038 4.488319 2.190217 8 N 2.553774 5.260564 7.404805 2.760862 4.371712 9 N 9.343263 12.684799 13.144406 9.009736 10.158733 10 C 7.206046 5.845280 6.167924 4.057589 2.080651 11 C 6.591862 4.021899 5.238917 3.800801 1.344810 12 C 4.083776 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712787 3.807184 5.595714 2.955526 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260118 17 C 1.713265 6.331306 9.521313 4.976123 5.916623 18 C 2.540814 6.345495 8.773193 4.072119 5.333794 19 C 8.183772 11.568654 12.244534 7.975557 9.159456 20 C 3.979954 7.629233 9.471604 4.749110 6.043880 21 C 4.695788 8.720710 10.828850 6.073249 7.042236 22 C 6.069737 9.945720 11.625149 6.959526 7.950945 23 C 6.759703 10.211079 11.205364 6.762102 7.992373 24 C 6.292600 9.302070 9.900015 5.603853 7.127824 25 C 4.977785 7.982721 8.962352 4.465681 6.104499 26 C 5.259929 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672523 29 C 7.833790 3.615124 2.350454 4.944658 5.146148 30 C 6.920198 2.342378 3.607361 4.795110 4.708997 31 C 5.599938 1.353007 4.065834 3.683851 3.679089 32 H 7.991424 6.920453 6.814235 4.782426 3.122707 33 H 6.776768 3.415757 5.039106 4.288971 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241675 10.601075 6.039943 6.840448 37 H 4.419717 8.732438 11.359634 6.577001 7.296880 38 H 6.766780 10.808898 12.674566 7.981907 8.802152 39 H 7.118228 9.741415 9.737765 5.790552 7.452434 40 H 4.921529 7.361508 7.951009 3.613967 5.602372 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115131 43 H 7.361163 2.554501 4.507395 5.764526 5.439589 44 H 4.149060 2.310302 6.145747 3.358953 2.072498 45 H 3.492326 3.839080 6.765772 2.721349 2.042556 46 H 4.205333 4.649286 5.472425 2.619526 5.173622 47 H 3.462971 4.387731 6.570558 3.938630 5.954220 48 H 4.608685 3.469744 4.877630 3.355601 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424524 0.000000 9 N 9.170178 11.255061 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941742 0.000000 11 C 2.201628 1.321097 5.659480 11.329790 2.085211 12 C 2.430539 3.599551 3.369465 10.037004 3.469098 13 C 3.295087 4.407245 2.966601 10.004538 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733302 6.923209 3.169513 10.357363 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020391 8.031617 2.305366 7.756217 7.336378 18 C 5.232961 7.358983 1.377499 6.858758 6.538023 19 C 8.236743 10.379949 6.482613 1.162374 9.093429 20 C 5.620835 7.858189 2.461103 5.390008 6.842567 21 C 6.536872 8.789937 3.730633 4.829830 7.715294 22 C 7.260583 9.511207 4.874981 3.508203 8.330801 23 C 7.182163 9.390765 5.085883 2.591264 8.158196 24 C 6.356256 8.521659 4.248213 3.509325 7.333389 25 C 5.523090 7.716464 2.867574 4.831462 6.634399 26 C 4.024352 4.365368 4.423074 11.339434 4.652809 27 C 4.398201 4.471397 5.180075 11.507107 4.775511 28 C 5.483751 5.047999 6.529367 12.820884 5.623657 29 C 6.175342 5.506990 7.203678 13.910734 6.298132 30 C 5.915798 5.416899 6.684520 13.782181 6.205076 31 C 4.909007 4.866027 5.359354 12.562639 5.432111 32 H 2.100039 2.150098 6.347619 9.643256 1.081838 33 H 3.230380 2.148552 6.153833 12.274439 3.145358 34 H 3.243621 5.022881 1.912372 8.158651 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889745 8.921502 3.349247 7.712527 8.190134 37 H 6.907986 9.116604 4.071855 5.633647 8.111586 38 H 8.093521 10.325631 5.833751 3.490122 9.132622 39 H 6.614029 8.664772 4.888196 3.492589 7.469660 40 H 5.108702 7.194867 2.520189 5.646024 6.196246 41 H 4.188017 4.537485 4.923207 10.699309 4.577868 42 H 7.123008 6.232875 8.277093 14.912508 7.123527 43 H 6.712358 6.088914 7.445594 14.694868 6.974696 44 H 3.258276 3.957387 4.081760 10.967695 4.116032 45 H 2.516940 4.185358 2.759497 9.211207 3.746529 46 H 5.632354 6.953053 2.986135 9.629652 6.658038 47 H 6.632452 7.913460 3.468437 10.538471 7.736457 48 H 6.078370 6.931864 4.176265 11.318945 6.977378 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205955 4.782513 4.812234 3.912267 4.669647 18 C 6.666158 4.379559 4.264955 3.667700 4.343321 19 C 10.368313 8.960335 8.921266 8.914422 9.256569 20 C 7.381186 5.359487 5.277402 4.930074 5.474196 21 C 8.374849 6.405226 6.524114 6.142550 6.763520 22 C 9.253558 7.483997 7.589967 7.340138 7.878858 23 C 9.250485 7.671638 7.622063 7.537871 7.927689 24 C 8.360644 6.825192 6.589759 6.593710 6.867657 25 C 7.383495 5.626573 5.334338 5.232064 5.558028 26 C 3.298773 2.514298 1.523581 2.534666 2.995183 27 C 3.717934 3.581828 2.532475 3.619808 3.661768 28 C 4.380892 4.722033 3.806855 4.766992 4.654940 29 C 4.687500 5.081116 4.350621 5.121824 5.094370 30 C 4.356188 4.392498 3.848307 4.420305 4.635632 31 C 3.665466 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581273 4.861181 5.902124 34 H 4.384345 2.658529 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125007 5.740466 5.871531 4.948570 5.669214 37 H 8.621414 6.561174 6.817636 6.309326 7.040835 38 H 10.093721 8.347120 8.552905 8.271615 8.857392 39 H 8.606916 7.280562 6.930174 7.069569 7.210352 40 H 6.829345 5.135980 4.615286 4.607069 4.786775 41 H 4.007821 3.822480 2.724038 3.860045 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058685 43 H 5.004203 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812214 4.222801 45 H 3.300490 1.091433 2.176446 2.731488 4.174655 46 H 6.063050 4.218965 2.781842 2.168026 1.092461 47 H 6.834318 4.707806 3.511238 2.170524 1.092955 48 H 5.862240 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227530 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719593 3.026080 2.501450 3.716056 1.402290 22 C 5.975421 4.403456 3.772338 2.451146 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798746 24 C 5.540804 4.942053 3.762361 2.451474 2.423657 25 C 4.157663 3.762237 2.485145 3.717011 1.401678 26 C 3.860751 6.240829 5.750406 10.284736 6.757690 27 C 4.868814 7.231236 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541019 30 C 5.868765 8.213552 7.959218 12.722956 9.089303 31 C 4.527307 6.851787 6.606906 11.482589 7.761154 32 H 6.761395 7.935453 7.048816 8.888710 7.142673 33 H 5.722140 7.618966 7.213461 11.283117 8.076529 34 H 2.428645 4.176597 3.161360 7.096288 3.773230 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826120 2.737997 2.728280 4.581730 2.162464 38 H 6.863318 5.066772 4.646563 2.673442 3.406810 39 H 6.183015 5.881499 4.632037 2.674445 3.407197 40 H 3.778864 4.033094 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752877 6.897268 42 H 7.638074 10.050686 9.623496 13.920341 10.611525 43 H 6.514262 8.774742 8.661646 13.617507 9.866470 44 H 3.378942 5.135208 5.003152 9.874856 6.123354 45 H 2.552589 3.919499 3.531091 8.120795 4.475398 46 H 2.763942 4.792918 4.183511 8.565962 5.078975 47 H 2.689583 4.480668 4.392885 9.428868 5.578468 48 H 3.434301 5.703891 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400911 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031576 9.072287 9.025014 7.915824 6.705343 27 C 8.696291 9.603546 9.356627 8.133934 7.049395 28 C 10.079076 10.986597 10.715479 9.471063 8.410970 29 C 10.840795 11.847966 11.703194 10.513513 9.372096 30 C 10.323638 11.430724 11.448786 10.353760 9.123384 31 C 8.969971 10.100856 10.180207 9.137461 7.875332 32 H 7.924006 8.372078 8.095481 7.325206 6.817614 33 H 9.097320 10.060798 10.115158 9.208454 8.151331 34 H 5.105039 5.998760 5.843250 4.725090 3.531849 35 H 6.800766 8.070046 8.397788 7.540980 6.166325 36 H 2.928437 4.248956 5.272062 5.286509 4.290297 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409572 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393913 2.142830 1.084233 41 H 8.247985 9.040591 8.662396 7.387652 6.404425 42 H 11.918171 12.914335 12.740726 11.530511 10.411030 43 H 11.054347 12.213639 12.314751 11.265662 10.002665 44 H 7.090182 8.247386 8.557012 7.778488 6.542483 45 H 5.419033 6.518365 6.813484 6.092256 4.902031 46 H 6.434159 7.420864 7.299968 6.144546 4.914871 47 H 6.773732 7.929614 8.085238 7.122459 5.811288 48 H 7.826404 8.928555 8.928056 7.816284 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623598 5.608488 6.429649 7.194222 7.206761 33 H 3.141578 3.656967 4.065551 4.061779 3.593015 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294930 8.307421 9.594867 10.024136 9.209195 37 H 8.336239 9.142101 10.511786 11.159788 10.518201 38 H 10.051656 10.628432 12.013649 12.845598 12.382255 39 H 8.137876 8.171020 9.453963 10.588974 10.571201 40 H 5.884042 6.111575 7.450786 8.461070 8.304384 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486749 5.711448 6.134564 5.430343 46 H 3.321327 3.651796 4.733612 5.439409 5.222374 47 H 4.004458 4.723487 5.636186 5.957631 5.403753 48 H 2.662977 3.187352 3.924476 4.233581 3.846563 31 32 33 34 35 31 C 0.000000 32 H 6.471038 0.000000 33 H 3.095802 4.161392 0.000000 34 H 4.431598 5.012214 4.960213 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849495 8.739702 8.543093 5.218980 5.204583 37 H 9.141269 8.386744 9.278532 5.635026 6.814625 38 H 11.036401 9.131619 10.904516 7.023360 8.939202 39 H 9.432217 7.372389 9.479901 5.012371 8.078918 40 H 7.115619 6.447172 7.558612 2.743492 5.623986 41 H 3.368800 5.267294 4.217305 3.169806 4.519809 42 H 3.389592 7.975412 4.828787 6.929638 6.059533 43 H 2.135646 7.996794 4.100763 6.553033 4.571490 44 H 2.804011 5.153283 2.682096 3.640364 2.560000 45 H 4.103360 4.595572 3.788899 2.553412 3.023848 46 H 4.246709 7.401178 6.238230 2.643508 3.062083 47 H 4.425516 8.584373 6.822369 3.876357 2.513193 48 H 3.063949 7.871557 5.722850 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305969 0.000000 38 H 4.708440 2.457143 0.000000 39 H 6.301105 4.958709 4.304702 0.000000 40 H 4.762736 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804691 10.087232 7.322766 5.421479 42 H 11.087156 12.242953 13.917246 11.564535 9.479879 43 H 9.721113 11.165630 13.133893 11.535403 9.225490 44 H 6.026070 7.104865 9.056911 8.291842 6.097274 45 H 4.824836 5.524833 7.339166 6.661935 4.586956 46 H 5.804352 6.869474 8.445801 6.372187 4.036756 47 H 5.371359 6.958456 8.858167 7.542256 5.155859 48 H 6.700583 8.106196 9.917869 8.081846 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394837 6.057778 4.762345 4.402298 47 H 4.891829 6.871885 5.983857 4.906838 4.821749 48 H 3.550199 5.130728 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827937144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000040 -0.000003 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000142 0.000000183 0.000000022 2 9 0.000000239 0.000000816 0.000000464 3 9 -0.000000005 0.000000751 0.000000098 4 8 0.000000001 0.000000079 -0.000000155 5 7 0.000000159 0.000000104 0.000000522 6 7 0.000000442 -0.000000451 0.000000280 7 7 0.000000498 -0.000000064 0.000000741 8 7 -0.000000165 -0.000000137 -0.000000169 9 7 -0.000000436 -0.000001658 -0.000000898 10 6 0.000000471 -0.000000390 0.000000586 11 6 0.000000512 -0.000000135 0.000000677 12 6 0.000000357 0.000000101 0.000000350 13 6 0.000000093 0.000000466 0.000000132 14 6 -0.000000050 0.000000416 -0.000000025 15 6 -0.000000240 0.000000593 -0.000000189 16 6 -0.000000043 0.000000183 -0.000000119 17 6 -0.000000022 -0.000000109 -0.000000303 18 6 -0.000000180 -0.000000323 -0.000000007 19 6 -0.000000204 -0.000001597 -0.000000607 20 6 -0.000000236 -0.000000550 -0.000000347 21 6 -0.000000226 -0.000000746 -0.000000606 22 6 -0.000000321 -0.000001024 -0.000000496 23 6 -0.000000405 -0.000001099 -0.000000609 24 6 -0.000000376 -0.000000909 -0.000000858 25 6 -0.000000377 -0.000000624 -0.000000489 26 6 0.000000117 0.000000525 0.000000227 27 6 0.000000063 0.000000515 0.000000090 28 6 -0.000000020 0.000000778 0.000000249 29 6 0.000000173 0.000001009 0.000000366 30 6 0.000000241 0.000001012 0.000000438 31 6 0.000000121 0.000000837 0.000000368 32 1 0.000000487 -0.000000611 0.000000531 33 1 0.000000505 0.000000315 0.000000759 34 1 -0.000000068 -0.000000124 0.000000020 35 1 0.000000016 0.000000605 0.000000146 36 1 -0.000000049 -0.000000231 -0.000000217 37 1 -0.000000079 -0.000000729 -0.000000296 38 1 -0.000000200 -0.000001243 -0.000000486 39 1 -0.000000383 -0.000001015 -0.000000714 40 1 -0.000000321 -0.000000484 -0.000000496 41 1 -0.000000055 0.000000348 -0.000000006 42 1 0.000000163 0.000001180 0.000000441 43 1 0.000000275 0.000001212 0.000000606 44 1 0.000000330 0.000000276 0.000000470 45 1 0.000000209 -0.000000017 0.000000348 46 1 -0.000000315 0.000000460 -0.000000358 47 1 -0.000000334 0.000000686 -0.000000315 48 1 -0.000000220 0.000000819 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001658 RMS 0.000000511 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 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -4.55D-11 DEPred=-1.63D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.69342682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000027 0.000004 NO Predicted change in Energy=-1.750313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.975531 6.693350 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427443 4.474812 5 7 0 1.112730 11.201106 5.092210 6 7 0 2.117577 10.929012 5.949307 7 7 0 2.699228 12.613271 4.557545 8 7 0 -0.488851 7.381085 6.490148 9 7 0 3.764184 4.213643 11.972959 10 6 0 3.042222 11.800587 5.588988 11 6 0 1.476784 12.202167 4.271323 12 6 0 -0.110675 10.433581 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455190 16 6 0 -1.474795 7.893210 5.807157 17 6 0 -2.183721 7.277520 8.049443 18 6 0 -0.864191 7.032598 7.768890 19 6 0 2.979997 4.694084 11.262085 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362633 10.059541 22 6 0 0.815617 5.789152 10.909369 23 6 0 2.015264 5.284087 10.388635 24 6 0 2.268882 5.361903 9.013072 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509358 0.053112 30 6 0 -0.787957 10.870533 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996891 11.854819 6.094992 33 1 0 0.828065 12.596900 3.501724 34 1 0 0.904310 7.985725 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733753 7.069966 8.956131 37 1 0 -1.028777 6.770037 10.479513 38 1 0 0.624094 5.737056 11.975685 39 1 0 3.197508 4.971212 8.610945 40 1 0 1.519674 5.988948 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453412 10.828087 -0.975814 43 1 0 -1.575996 11.482672 0.371982 44 1 0 -0.940588 11.085158 4.835919 45 1 0 -0.253852 10.109008 6.146636 46 1 0 -0.481166 6.499089 3.637248 47 1 0 -2.256677 6.513196 3.635041 48 1 0 -1.363555 7.424953 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439571 3.884177 5.596077 2.841718 0.000000 6 N 5.924576 5.184267 6.195305 3.083099 1.348469 7 N 7.625230 5.329496 5.637039 4.488333 2.190217 8 N 2.553774 5.260561 7.404806 2.760861 4.371710 9 N 9.343262 12.684791 13.144405 9.009732 10.158718 10 C 7.206051 5.845273 6.167902 4.057590 2.080651 11 C 6.591855 4.021892 5.238930 3.800818 1.344810 12 C 4.083773 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568646 12.244535 7.975553 9.159442 20 C 3.979953 7.629226 9.471604 4.749107 6.043870 21 C 4.695788 8.720688 10.828837 6.073232 7.042193 22 C 6.069738 9.945700 11.625137 6.959511 7.950904 23 C 6.759702 10.211072 11.205364 6.762098 7.992359 24 C 6.292598 9.302077 9.900029 5.603863 7.127842 25 C 4.977783 7.982730 8.962367 4.465696 6.104523 26 C 5.259929 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599937 1.353007 4.065834 3.683852 3.679085 32 H 7.991433 6.920445 6.814202 4.782422 3.122707 33 H 6.776756 3.415750 5.039143 4.288996 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732402 11.359610 6.576973 7.296812 38 H 6.766781 10.808869 12.674547 7.981884 8.802093 39 H 7.118225 9.741431 9.737791 5.790574 7.452474 40 H 4.921525 7.361530 7.951039 3.614003 5.602430 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115125 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149052 2.310303 6.145747 3.358953 2.072496 45 H 3.492325 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649287 5.472431 2.619522 5.173623 47 H 3.462975 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469746 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170163 11.255054 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941732 0.000000 11 C 2.201628 1.321097 5.659481 11.329779 2.085210 12 C 2.430540 3.599550 3.369459 10.036987 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923214 3.169515 10.357368 6.774980 16 C 4.705469 6.423626 1.304161 8.888376 5.976507 17 C 6.020394 8.031611 2.305366 7.756216 7.336379 18 C 5.232960 7.358980 1.377499 6.858758 6.538024 19 C 8.236729 10.379943 6.482612 1.162374 9.093420 20 C 5.620828 7.858184 2.461103 5.390008 6.842564 21 C 6.536832 8.789893 3.730628 4.829831 7.715253 22 C 7.260543 9.511165 4.874978 3.508204 8.330761 23 C 7.182151 9.390759 5.085882 2.591265 8.158189 24 C 6.356277 8.521693 4.248215 3.509325 7.333421 25 C 5.523118 7.716502 2.867578 4.831462 6.634435 26 C 4.024337 4.365368 4.423073 11.339429 4.652798 27 C 4.398179 4.471400 5.180076 11.507104 4.775495 28 C 5.483727 5.047998 6.529368 12.820882 5.623637 29 C 6.175321 5.506984 7.203679 13.910731 6.298112 30 C 5.915782 5.416890 6.684519 13.782175 6.205060 31 C 4.908995 4.866021 5.359353 12.562633 5.432100 32 H 2.100039 2.150098 6.347623 9.643248 1.081838 33 H 3.230380 2.148552 6.153834 12.274430 3.145358 34 H 3.243614 5.022892 1.912373 8.158646 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889749 8.921495 3.349247 7.712523 8.190136 37 H 6.907922 9.116529 4.071846 5.633649 8.111517 38 H 8.093463 10.325566 5.833746 3.490123 9.132560 39 H 6.614072 8.664837 4.888201 3.492588 7.469719 40 H 5.108765 7.194944 2.520197 5.646024 6.196321 41 H 4.187992 4.537493 4.923208 10.699307 4.577853 42 H 7.122986 6.232867 8.277094 14.912505 7.123505 43 H 6.712345 6.088902 7.445593 14.694862 6.974680 44 H 3.258280 3.957382 4.081751 10.967677 4.116033 45 H 2.516947 4.185358 2.759491 9.211188 3.746534 46 H 5.632344 6.953062 2.986137 9.629659 6.658036 47 H 6.632448 7.913464 3.468441 10.538481 7.736456 48 H 6.078358 6.931866 4.176265 11.318949 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782504 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343325 19 C 10.368303 8.960319 8.921259 8.914421 9.256574 20 C 7.381177 5.359473 5.277396 4.930074 5.474201 21 C 8.374804 6.405186 6.524093 6.142544 6.763529 22 C 9.253516 7.483961 7.589948 7.340133 7.878867 23 C 9.250476 7.671622 7.622056 7.537870 7.927694 24 C 8.360670 6.825200 6.589767 6.593713 6.867656 25 C 7.383526 5.626585 5.334349 5.232068 5.558026 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581286 4.861187 5.902138 34 H 4.384357 2.658528 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621339 6.561114 6.817602 6.309314 7.040847 38 H 10.093658 8.347070 8.552878 8.271608 8.857404 39 H 8.606969 7.280586 6.930193 7.069575 7.210348 40 H 6.829412 5.136020 4.615315 4.607078 4.786766 41 H 4.007837 3.822479 2.724037 3.860047 3.813596 42 H 5.519768 6.129056 5.434472 6.172761 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722161 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482583 7.761150 32 H 6.761401 7.935459 7.048820 8.888704 7.142674 33 H 5.722140 7.618951 7.213452 11.283108 8.076519 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623496 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617501 9.866466 44 H 3.378936 5.135195 5.003139 9.874838 6.123338 45 H 2.552589 3.919489 3.531079 8.120776 4.475382 46 H 2.763942 4.792923 4.183515 8.565969 5.078980 47 H 2.689585 4.480677 4.392893 9.428877 5.578476 48 H 3.434301 5.703896 5.399618 10.234310 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915833 6.705355 27 C 8.696276 9.603531 9.356625 8.133946 7.049409 28 C 10.079060 10.986583 10.715478 9.471075 8.410984 29 C 10.840778 11.847951 11.703191 10.513524 9.372108 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969950 10.100838 10.180201 9.137469 7.875342 32 H 7.923968 8.372040 8.095477 7.325241 6.817654 33 H 9.097274 10.060756 10.115149 9.208479 8.151360 34 H 5.105023 5.998745 5.843245 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248959 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918155 12.914320 12.740724 11.530522 10.411043 43 H 11.054327 12.213620 12.314745 11.265670 10.002675 44 H 7.090140 8.247347 8.556994 7.778493 6.542492 45 H 5.418988 6.518324 6.813465 6.092261 4.902042 46 H 6.434170 7.420876 7.299974 6.144545 4.914868 47 H 6.773752 7.929634 8.085248 7.122456 5.811283 48 H 7.826410 8.928562 8.928060 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608465 6.429620 7.194195 7.206741 33 H 3.141599 3.657000 4.065584 4.061804 3.593028 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336208 9.142073 10.511759 11.159758 10.518169 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137896 8.171044 9.453987 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461098 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430345 46 H 3.321329 3.651801 4.733617 5.439414 5.222377 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012214 4.960230 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739709 8.543074 5.218980 5.204583 37 H 9.141235 8.386678 9.278455 5.635001 6.814611 38 H 11.036375 9.131557 10.904452 7.023340 8.939192 39 H 9.432236 7.372454 9.479953 5.012389 8.078925 40 H 7.115645 6.447250 7.558676 2.743527 5.623995 41 H 3.368800 5.267271 4.217341 3.169807 4.519809 42 H 3.389592 7.975383 4.828810 6.929638 6.059533 43 H 2.135645 7.996775 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682083 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023852 46 H 4.246712 7.401172 6.238249 2.643508 3.062083 47 H 4.425518 8.584370 6.822379 3.876358 2.513193 48 H 3.063951 7.871546 5.722867 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087212 7.322792 5.421513 42 H 11.087156 12.242924 13.917222 11.564558 9.479907 43 H 9.721110 11.165597 13.133865 11.535422 9.225514 44 H 6.026057 7.104801 9.056858 8.291863 6.097307 45 H 4.824826 5.524768 7.339112 6.661956 4.586994 46 H 5.804357 6.869488 8.445817 6.372182 4.036743 47 H 5.371368 6.958484 8.858193 7.542246 5.155839 48 H 6.700588 8.106203 9.917878 8.081844 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550200 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830932227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000042 0.000003 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3143 1503. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000009 0.000000287 -0.000000122 2 9 0.000000275 0.000000812 0.000000490 3 9 0.000000002 0.000000733 0.000000096 4 8 -0.000000106 0.000000068 0.000000131 5 7 0.000000605 -0.000000227 0.000000510 6 7 0.000000216 -0.000000171 0.000000475 7 7 0.000000665 -0.000000203 0.000000670 8 7 -0.000000290 0.000000076 -0.000000338 9 7 -0.000000526 -0.000001653 -0.000000957 10 6 0.000000392 -0.000000449 0.000000534 11 6 0.000000368 0.000000247 0.000000638 12 6 0.000000140 0.000000145 0.000000402 13 6 -0.000000006 0.000000116 0.000000097 14 6 -0.000000086 0.000000467 0.000000097 15 6 -0.000000235 0.000000622 -0.000000253 16 6 0.000000123 0.000000088 0.000000070 17 6 -0.000000269 -0.000000170 0.000000022 18 6 0.000000009 -0.000000193 -0.000000646 19 6 -0.000000282 -0.000001466 -0.000000687 20 6 -0.000000173 -0.000000610 -0.000000407 21 6 -0.000000171 -0.000000844 -0.000000149 22 6 -0.000000267 -0.000001099 -0.000000509 23 6 -0.000000342 -0.000001143 -0.000000764 24 6 -0.000000321 -0.000000924 -0.000000537 25 6 -0.000000192 -0.000000654 -0.000000570 26 6 0.000000063 0.000000577 0.000000184 27 6 -0.000000077 0.000000567 0.000000209 28 6 0.000000135 0.000000730 0.000000180 29 6 0.000000103 0.000001026 0.000000344 30 6 0.000000146 0.000001041 0.000000525 31 6 0.000000304 0.000000705 0.000000441 32 1 0.000000462 -0.000000622 0.000000535 33 1 0.000000508 0.000000293 0.000000716 34 1 -0.000000059 0.000000036 -0.000000284 35 1 0.000000059 0.000000568 0.000000142 36 1 -0.000000213 -0.000000245 -0.000000124 37 1 -0.000000169 -0.000000769 -0.000000291 38 1 -0.000000246 -0.000001275 -0.000000539 39 1 -0.000000415 -0.000000955 -0.000000743 40 1 -0.000000301 -0.000000452 -0.000000482 41 1 -0.000000045 0.000000346 -0.000000024 42 1 0.000000165 0.000001191 0.000000398 43 1 0.000000289 0.000001213 0.000000581 44 1 0.000000357 0.000000304 0.000000549 45 1 0.000000267 -0.000000057 0.000000239 46 1 -0.000000345 0.000000449 -0.000000367 47 1 -0.000000297 0.000000703 -0.000000319 48 1 -0.000000227 0.000000772 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001653 RMS 0.000000514 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 0.000000058 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 3.37D-11 DEPred=-1.75D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.61855003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12632 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.014776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975545 6.693359 2 9 0 -1.999296 10.813153 2.800565 3 9 0 2.382589 9.366894 -0.039974 4 8 0 1.081470 8.427453 4.474815 5 7 0 1.112736 11.201112 5.092203 6 7 0 2.117569 10.929031 5.949321 7 7 0 2.699250 12.613256 4.557531 8 7 0 -0.488849 7.381097 6.490155 9 7 0 3.764182 4.213627 11.972954 10 6 0 3.042224 11.800592 5.588996 11 6 0 1.476807 12.202154 4.271302 12 6 0 -0.110674 10.433594 5.114458 13 6 0 -0.055621 9.193683 4.182002 14 6 0 -1.352212 8.341269 4.377545 15 6 0 -1.363545 7.116950 3.455200 16 6 0 -1.474793 7.893223 5.807165 17 6 0 -2.183719 7.277528 8.049450 18 6 0 -0.864189 7.032605 7.768895 19 6 0 2.979997 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679765 21 6 0 -0.115004 6.362584 10.059538 22 6 0 0.815596 5.789098 10.909364 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268905 5.361947 9.013078 25 6 0 1.328614 5.934779 8.171813 26 6 0 0.066462 9.647613 2.732747 27 6 0 1.182918 9.292701 1.975275 28 6 0 1.296059 9.724340 0.662981 29 6 0 0.330570 10.509342 0.053104 30 6 0 -0.787963 10.870523 0.796541 31 6 0 -0.899103 10.438700 2.107755 32 1 0 3.996887 11.854828 6.095013 33 1 0 0.828101 12.596875 3.501685 34 1 0 0.904308 7.985736 5.327962 35 1 0 -2.211721 8.974579 4.140781 36 1 0 -2.733753 7.069975 8.956137 37 1 0 -1.028816 6.769948 10.479508 38 1 0 0.624055 5.736962 11.975674 39 1 0 3.197547 4.971292 8.610953 40 1 0 1.519713 5.989032 7.105934 41 1 0 1.957297 8.680196 2.419937 42 1 0 0.453402 10.828065 -0.975824 43 1 0 -1.576001 11.482662 0.371974 44 1 0 -0.940583 11.085173 4.835910 45 1 0 -0.253853 10.109026 6.146632 46 1 0 -0.481172 6.499095 3.637258 47 1 0 -2.256683 6.513205 3.635056 48 1 0 -1.363564 7.424956 2.406757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912922 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439573 3.884181 5.596082 2.841712 0.000000 6 N 5.924568 5.184271 6.195334 3.083108 1.348469 7 N 7.625233 5.329506 5.637038 4.488318 2.190217 8 N 2.553774 5.260564 7.404804 2.760861 4.371711 9 N 9.343263 12.684800 13.144406 9.009737 10.158732 10 C 7.206046 5.845281 6.167926 4.057588 2.080651 11 C 6.591863 4.021900 5.238916 3.800799 1.344810 12 C 4.083777 3.010824 5.824293 2.419701 1.444407 13 C 4.031166 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712787 3.807184 5.595714 2.955526 5.048973 16 C 1.735019 4.223829 7.158221 2.931729 4.260117 17 C 1.713265 6.331307 9.521313 4.976123 5.916623 18 C 2.540814 6.345495 8.773192 4.072118 5.333794 19 C 8.183773 11.568655 12.244534 7.975558 9.159455 20 C 3.979954 7.629233 9.471603 4.749110 6.043880 21 C 4.695787 8.720711 10.828850 6.073250 7.042238 22 C 6.069737 9.945721 11.625149 6.959527 7.950946 23 C 6.759703 10.211079 11.205363 6.762102 7.992372 24 C 6.292600 9.302070 9.900014 5.603852 7.127821 25 C 4.977785 7.982720 8.962351 4.465680 6.104495 26 C 5.259929 2.372855 3.623704 2.356658 3.012488 27 C 6.418206 3.622067 2.346475 2.647007 3.655435 28 C 7.587694 4.076046 1.342557 4.032126 4.672523 29 C 7.833790 3.615124 2.350454 4.944658 5.146149 30 C 6.920198 2.342378 3.607361 4.795110 4.708998 31 C 5.599938 1.353007 4.065834 3.683851 3.679089 32 H 7.991423 6.920454 6.814238 4.782425 3.122707 33 H 6.776770 3.415759 5.039103 4.288969 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230737 35 H 2.842510 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241676 10.601075 6.039943 6.840449 37 H 4.419717 8.732440 11.359635 6.577003 7.296884 38 H 6.766779 10.808900 12.674567 7.981908 8.802154 39 H 7.118228 9.741413 9.737763 5.790550 7.452429 40 H 4.921530 7.361506 7.951007 3.613964 5.602367 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115132 43 H 7.361163 2.554501 4.507395 5.764526 5.439590 44 H 4.149062 2.310302 6.145747 3.358953 2.072498 45 H 3.492327 3.839079 6.765772 2.721349 2.042556 46 H 4.205333 4.649285 5.472424 2.619526 5.173622 47 H 3.462969 4.387731 6.570558 3.938630 5.954220 48 H 4.608684 3.469744 4.877630 3.355601 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424523 0.000000 9 N 9.170177 11.255058 7.627728 0.000000 10 C 1.320773 1.357193 5.728220 9.941739 0.000000 11 C 2.201628 1.321097 5.659479 11.329788 2.085211 12 C 2.430539 3.599551 3.369465 10.037005 3.469098 13 C 3.295087 4.407245 2.966601 10.004538 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733302 6.923209 3.169513 10.357365 6.774983 16 C 4.705465 6.423622 1.304161 8.888377 5.976502 17 C 6.020390 8.031617 2.305366 7.756217 7.336377 18 C 5.232959 7.358982 1.377499 6.858759 6.538021 19 C 8.236742 10.379946 6.482614 1.162374 9.093425 20 C 5.620833 7.858187 2.461103 5.390009 6.842565 21 C 6.536873 8.789937 3.730634 4.829831 7.715294 22 C 7.260583 9.511207 4.874982 3.508204 8.330801 23 C 7.182161 9.390762 5.085883 2.591265 8.158192 24 C 6.356252 8.521653 4.248213 3.509325 7.333383 25 C 5.523086 7.716458 2.867574 4.831462 6.634393 26 C 4.024354 4.365369 4.423074 11.339435 4.652810 27 C 4.398203 4.471397 5.180075 11.507107 4.775513 28 C 5.483753 5.048000 6.529367 12.820884 5.623659 29 C 6.175344 5.506992 7.203678 13.910735 6.298135 30 C 5.915799 5.416901 6.684520 13.782181 6.205078 31 C 4.909008 4.866029 5.359354 12.562640 5.432113 32 H 2.100039 2.150098 6.347616 9.643252 1.081838 33 H 3.230380 2.148553 6.153832 12.274438 3.145358 34 H 3.243620 5.022879 1.912372 8.158652 4.380862 35 H 5.082661 6.126278 3.320697 10.941709 6.139024 36 H 6.889744 8.921502 3.349247 7.712527 8.190133 37 H 6.907989 9.116607 4.071856 5.633648 8.111588 38 H 8.093522 10.325633 5.833752 3.490123 9.132623 39 H 6.614023 8.664765 4.888196 3.492589 7.469652 40 H 5.108695 7.194859 2.520189 5.646024 6.196238 41 H 4.188018 4.537484 4.923206 10.699309 4.577868 42 H 7.123010 6.232877 8.277093 14.912509 7.123530 43 H 6.712359 6.088916 7.445594 14.694869 6.974698 44 H 3.258276 3.957387 4.081761 10.967696 4.116032 45 H 2.516939 4.185358 2.759497 9.211209 3.746529 46 H 5.632355 6.953053 2.986136 9.629654 6.658038 47 H 6.632452 7.913460 3.468438 10.538473 7.736457 48 H 6.078370 6.931864 4.176265 11.318947 6.977378 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881575 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205956 4.782514 4.812235 3.912267 4.669647 18 C 6.666157 4.379559 4.264955 3.667700 4.343320 19 C 10.368311 8.960336 8.921266 8.914423 9.256570 20 C 7.381185 5.359487 5.277402 4.930075 5.474196 21 C 8.374851 6.405228 6.524115 6.142550 6.763520 22 C 9.253559 7.483999 7.589968 7.340138 7.878858 23 C 9.250484 7.671639 7.622063 7.537871 7.927690 24 C 8.360640 6.825191 6.589758 6.593710 6.867658 25 C 7.383491 5.626571 5.334337 5.232064 5.558029 26 C 3.298773 2.514298 1.523581 2.534666 2.995183 27 C 3.717933 3.581828 2.532475 3.619808 3.661768 28 C 4.380892 4.722033 3.806855 4.766992 4.654940 29 C 4.687501 5.081116 4.350621 5.121824 5.094370 30 C 4.356190 4.392498 3.848307 4.420305 4.635632 31 C 3.665467 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211921 6.626285 7.625637 33 H 1.081173 2.856943 3.581272 4.861181 5.902123 34 H 4.384343 2.658529 1.921932 2.474183 3.066788 35 H 4.903011 2.737000 2.167596 1.093569 2.154114 36 H 8.125008 5.740467 5.871532 4.948570 5.669213 37 H 8.621417 6.561177 6.817638 6.309326 7.040835 38 H 10.093723 8.347123 8.552906 8.271615 8.857392 39 H 8.606910 7.280560 6.930173 7.069569 7.210353 40 H 6.829338 5.135977 4.615284 4.607069 4.786777 41 H 4.007819 3.822480 2.724038 3.860045 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058684 43 H 5.004205 5.073351 4.697584 5.095393 5.348913 44 H 2.722169 1.091281 2.188261 2.812214 4.222802 45 H 3.300490 1.091433 2.176446 2.731488 4.174654 46 H 6.063050 4.218965 2.781842 2.168027 1.092461 47 H 6.834318 4.707806 3.511238 2.170524 1.092955 48 H 5.862240 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607512 5.696389 0.000000 20 C 3.594602 2.534436 1.468847 4.227636 0.000000 21 C 4.719593 3.026080 2.501450 3.716056 1.402290 22 C 5.975422 4.403456 3.772338 2.451147 2.423317 23 C 6.322816 5.203564 4.267508 1.428890 2.798746 24 C 5.540804 4.942053 3.762362 2.451475 2.423657 25 C 4.157663 3.762237 2.485146 3.717012 1.401678 26 C 3.860751 6.240829 5.750406 10.284737 6.757690 27 C 4.868813 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983753 8.546846 12.902635 9.541019 30 C 5.868765 8.213552 7.959218 12.722956 9.089303 31 C 4.527307 6.851787 6.606906 11.482590 7.761155 32 H 6.761394 7.935452 7.048814 8.888706 7.142670 33 H 5.722141 7.618968 7.213461 11.283116 8.076529 34 H 2.428645 4.176597 3.161359 7.096288 3.773230 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603729 2.939029 37 H 4.826120 2.737996 2.728280 4.581731 2.162464 38 H 6.863318 5.066772 4.646564 2.673443 3.406810 39 H 6.183015 5.881499 4.632038 2.674446 3.407197 40 H 3.778864 4.033095 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774743 8.661647 13.617507 9.866470 44 H 3.378944 5.135211 5.003154 9.874857 6.123355 45 H 2.552589 3.919500 3.531092 8.120796 4.475399 46 H 2.763941 4.792918 4.183511 8.565964 5.078975 47 H 2.689583 4.480668 4.392885 9.428869 5.578468 48 H 3.434301 5.703891 5.399615 10.234307 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031576 9.072288 9.025014 7.915823 6.705342 27 C 8.696292 9.603546 9.356627 8.133933 7.049394 28 C 10.079076 10.986598 10.715479 9.471062 8.410968 29 C 10.840796 11.847967 11.703194 10.513512 9.372094 30 C 10.323639 11.430725 11.448786 10.353760 9.123383 31 C 8.969972 10.100857 10.180207 9.137460 7.875331 32 H 7.924005 8.372077 8.095477 7.325199 6.817607 33 H 9.097322 10.060800 10.115157 9.208450 8.151327 34 H 5.105040 5.998761 5.843250 4.725089 3.531848 35 H 6.800766 8.070046 8.397789 7.540980 6.166325 36 H 2.928436 4.248955 5.272062 5.286510 4.290298 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247985 9.040592 8.662396 7.387651 6.404423 42 H 11.918172 12.914336 12.740726 11.530510 10.411029 43 H 11.054348 12.213640 12.314751 11.265661 10.002664 44 H 7.090185 8.247389 8.557013 7.778487 6.542482 45 H 5.419035 6.518367 6.813485 6.092255 4.902030 46 H 6.434159 7.420864 7.299969 6.144548 4.914872 47 H 6.773731 7.929614 8.085239 7.122461 5.811290 48 H 7.826404 8.928555 8.928057 7.816285 6.534855 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623600 5.608490 6.429651 7.194225 7.206764 33 H 3.141577 3.656965 4.065548 4.061778 3.593015 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294930 8.307421 9.594867 10.024136 9.209195 37 H 8.336241 9.142102 10.511787 11.159789 10.518203 38 H 10.051657 10.628433 12.013650 12.845599 12.382257 39 H 8.137874 8.171018 9.453961 10.588973 10.571200 40 H 5.884040 6.111573 7.450784 8.461068 8.304383 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047947 45 H 3.459785 4.486749 5.711448 6.134564 5.430343 46 H 3.321327 3.651796 4.733611 5.439408 5.222373 47 H 4.004458 4.723487 5.636186 5.957631 5.403752 48 H 2.662977 3.187353 3.924476 4.233581 3.846563 31 32 33 34 35 31 C 0.000000 32 H 6.471040 0.000000 33 H 3.095802 4.161392 0.000000 34 H 4.431598 5.012213 4.960211 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849496 8.739700 8.543095 5.218980 5.204583 37 H 9.141270 8.386745 9.278536 5.635027 6.814625 38 H 11.036403 9.131619 10.904519 7.023361 8.939202 39 H 9.432215 7.372379 9.479896 5.012370 8.078918 40 H 7.115617 6.447163 7.558606 2.743489 5.623986 41 H 3.368800 5.267295 4.217302 3.169806 4.519809 42 H 3.389592 7.975416 4.828786 6.929637 6.059533 43 H 2.135646 7.996797 4.100764 6.553033 4.571491 44 H 2.804011 5.153282 2.682096 3.640364 2.560001 45 H 4.103360 4.595572 3.788900 2.553412 3.023847 46 H 4.246709 7.401179 6.238228 2.643509 3.062083 47 H 4.425516 8.584373 6.822369 3.876357 2.513193 48 H 3.063948 7.871558 5.722850 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305968 0.000000 38 H 4.708440 2.457144 0.000000 39 H 6.301106 4.958709 4.304702 0.000000 40 H 4.762737 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804692 10.087233 7.322764 5.421477 42 H 11.087157 12.242954 13.917247 11.564533 9.479877 43 H 9.721113 11.165632 13.133894 11.535401 9.225488 44 H 6.026072 7.104869 9.056914 8.291841 6.097272 45 H 4.824837 5.524837 7.339169 6.661933 4.586953 46 H 5.804352 6.869473 8.445802 6.372190 4.036759 47 H 5.371358 6.958455 8.858166 7.542259 5.155863 48 H 6.700583 8.106196 9.917870 8.081847 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394837 6.057777 4.762346 4.402298 47 H 4.891829 6.871885 5.983857 4.906838 4.821749 48 H 3.550200 5.130728 4.544276 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827773813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000043 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2217 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2282 255. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000151 0.000000176 0.000000032 2 9 0.000000231 0.000000818 0.000000469 3 9 -0.000000019 0.000000754 0.000000109 4 8 0.000000012 0.000000076 -0.000000177 5 7 0.000000142 0.000000149 0.000000504 6 7 0.000000445 -0.000000483 0.000000279 7 7 0.000000438 -0.000000063 0.000000721 8 7 -0.000000113 -0.000000194 -0.000000067 9 7 -0.000000375 -0.000001692 -0.000000845 10 6 0.000000494 -0.000000384 0.000000599 11 6 0.000000531 -0.000000156 0.000000675 12 6 0.000000383 0.000000106 0.000000336 13 6 0.000000124 0.000000476 0.000000155 14 6 -0.000000047 0.000000398 -0.000000041 15 6 -0.000000243 0.000000603 -0.000000185 16 6 -0.000000127 0.000000234 -0.000000187 17 6 0.000000046 -0.000000111 -0.000000327 18 6 -0.000000199 -0.000000351 0.000000089 19 6 -0.000000366 -0.000001502 -0.000000755 20 6 -0.000000250 -0.000000540 -0.000000356 21 6 -0.000000200 -0.000000746 -0.000000664 22 6 -0.000000256 -0.000001053 -0.000000515 23 6 -0.000000383 -0.000001109 -0.000000592 24 6 -0.000000380 -0.000000919 -0.000000792 25 6 -0.000000413 -0.000000619 -0.000000431 26 6 0.000000126 0.000000516 0.000000235 27 6 0.000000097 0.000000506 0.000000056 28 6 -0.000000037 0.000000791 0.000000240 29 6 0.000000185 0.000000999 0.000000378 30 6 0.000000252 0.000001010 0.000000426 31 6 0.000000078 0.000000868 0.000000342 32 1 0.000000489 -0.000000610 0.000000532 33 1 0.000000520 0.000000309 0.000000779 34 1 -0.000000081 -0.000000131 0.000000037 35 1 0.000000013 0.000000619 0.000000143 36 1 -0.000000029 -0.000000228 -0.000000253 37 1 -0.000000072 -0.000000730 -0.000000295 38 1 -0.000000196 -0.000001241 -0.000000502 39 1 -0.000000394 -0.000001011 -0.000000705 40 1 -0.000000315 -0.000000486 -0.000000510 41 1 -0.000000056 0.000000347 -0.000000003 42 1 0.000000162 0.000001178 0.000000451 43 1 0.000000279 0.000001209 0.000000610 44 1 0.000000323 0.000000274 0.000000465 45 1 0.000000192 -0.000000022 0.000000372 46 1 -0.000000300 0.000000455 -0.000000354 47 1 -0.000000339 0.000000684 -0.000000313 48 1 -0.000000219 0.000000826 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001692 RMS 0.000000512 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 0.000000054 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= 7.28D-12 DEPred=-2.01D-11 R=-3.61D-01 Trust test=-3.61D-01 RLast= 1.02D-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 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.49488826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 -0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00001 0.00001 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00001 -0.00001 1.27172 D6 -0.83374 0.00000 0.00000 -0.00001 -0.00001 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00001 -0.00001 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11044 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D12 -3.10776 -0.00000 0.00000 -0.00000 -0.00000 -3.10776 D13 0.04405 0.00000 0.00000 0.00000 0.00000 0.04406 D14 -1.56600 0.00000 0.00000 0.00002 0.00002 -1.56598 D15 2.57150 0.00000 0.00000 0.00002 0.00002 2.57153 D16 0.53097 0.00000 0.00000 0.00002 0.00002 0.53099 D17 1.53438 0.00000 0.00000 0.00002 0.00002 1.53440 D18 -0.61131 0.00000 0.00000 0.00002 0.00002 -0.61129 D19 -2.65184 0.00000 0.00000 0.00002 0.00002 -2.65182 D20 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D25 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D26 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01353 0.00000 0.00000 0.00000 0.00000 0.01353 D29 3.14110 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.050106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.975530 6.693350 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366915 -0.039968 4 8 0 1.081471 8.427443 4.474812 5 7 0 1.112730 11.201105 5.092210 6 7 0 2.117578 10.929011 5.949306 7 7 0 2.699228 12.613270 4.557545 8 7 0 -0.488851 7.381085 6.490148 9 7 0 3.764184 4.213644 11.972959 10 6 0 3.042223 11.800587 5.588988 11 6 0 1.476784 12.202166 4.271324 12 6 0 -0.110675 10.433581 5.114464 13 6 0 -0.055620 9.193675 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363540 7.116943 3.455190 16 6 0 -1.474795 7.893210 5.807157 17 6 0 -2.183721 7.277519 8.049443 18 6 0 -0.864191 7.032598 7.768889 19 6 0 2.979997 4.694085 11.262085 20 6 0 0.123378 6.438857 8.679761 21 6 0 -0.114984 6.362634 10.059541 22 6 0 0.815617 5.789153 10.909370 23 6 0 2.015264 5.284088 10.388636 24 6 0 2.268883 5.361903 9.013072 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509359 0.053112 30 6 0 -0.787958 10.870533 0.796548 31 6 0 -0.899100 10.438703 2.107759 32 1 0 3.996892 11.854818 6.094992 33 1 0 0.828065 12.596900 3.501725 34 1 0 0.904310 7.985725 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733753 7.069964 8.956130 37 1 0 -1.028777 6.770037 10.479512 38 1 0 0.624094 5.737057 11.975685 39 1 0 3.197508 4.971212 8.610945 40 1 0 1.519674 5.988948 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453412 10.828088 -0.975814 43 1 0 -1.575996 11.482673 0.371983 44 1 0 -0.940587 11.085158 4.835919 45 1 0 -0.253852 10.109008 6.146636 46 1 0 -0.481166 6.499089 3.637248 47 1 0 -2.256678 6.513196 3.635040 48 1 0 -1.363555 7.424953 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439571 3.884177 5.596077 2.841718 0.000000 6 N 5.924577 5.184266 6.195304 3.083099 1.348469 7 N 7.625231 5.329496 5.637039 4.488333 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371710 9 N 9.343262 12.684791 13.144406 9.009732 10.158718 10 C 7.206052 5.845273 6.167902 4.057590 2.080651 11 C 6.591856 4.021892 5.238930 3.800818 1.344810 12 C 4.083774 3.010826 5.824291 2.419702 1.444406 13 C 4.031166 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568646 12.244535 7.975553 9.159442 20 C 3.979954 7.629226 9.471604 4.749107 6.043870 21 C 4.695788 8.720688 10.828837 6.073231 7.042192 22 C 6.069737 9.945699 11.625137 6.959511 7.950903 23 C 6.759702 10.211071 11.205365 6.762098 7.992359 24 C 6.292598 9.302076 9.900030 5.603863 7.127842 25 C 4.977783 7.982730 8.962368 4.465696 6.104522 26 C 5.259929 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342558 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599937 1.353007 4.065834 3.683852 3.679085 32 H 7.991434 6.920445 6.814201 4.782422 3.122707 33 H 6.776756 3.415750 5.039144 4.288996 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840442 37 H 4.419719 8.732402 11.359610 6.576973 7.296811 38 H 6.766781 10.808869 12.674547 7.981884 8.802092 39 H 7.118225 9.741431 9.737791 5.790574 7.452474 40 H 4.921525 7.361531 7.951040 3.614003 5.602430 41 H 6.555861 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115125 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149053 2.310303 6.145746 3.358953 2.072496 45 H 3.492326 3.839083 6.765771 2.721350 2.042557 46 H 4.205335 4.649287 5.472430 2.619522 5.173623 47 H 3.462975 4.387732 6.570562 3.938628 5.954221 48 H 4.608687 3.469746 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424528 0.000000 9 N 9.170162 11.255053 7.627727 0.000000 10 C 1.320773 1.357194 5.728225 9.941731 0.000000 11 C 2.201628 1.321097 5.659481 11.329779 2.085210 12 C 2.430540 3.599550 3.369458 10.036987 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923214 3.169515 10.357369 6.774980 16 C 4.705469 6.423626 1.304160 8.888376 5.976507 17 C 6.020394 8.031612 2.305366 7.756216 7.336380 18 C 5.232959 7.358980 1.377499 6.858758 6.538024 19 C 8.236729 10.379942 6.482613 1.162374 9.093419 20 C 5.620828 7.858184 2.461103 5.390008 6.842564 21 C 6.536831 8.789892 3.730628 4.829831 7.715253 22 C 7.260542 9.511164 4.874978 3.508204 8.330761 23 C 7.182150 9.390759 5.085882 2.591265 8.158188 24 C 6.356276 8.521692 4.248215 3.509325 7.333420 25 C 5.523117 7.716501 2.867578 4.831462 6.634435 26 C 4.024337 4.365369 4.423073 11.339429 4.652798 27 C 4.398179 4.471401 5.180076 11.507104 4.775495 28 C 5.483726 5.047998 6.529368 12.820882 5.623637 29 C 6.175321 5.506984 7.203679 13.910731 6.298112 30 C 5.915782 5.416890 6.684519 13.782175 6.205059 31 C 4.908995 4.866021 5.359352 12.562633 5.432099 32 H 2.100039 2.150098 6.347623 9.643246 1.081838 33 H 3.230380 2.148552 6.153833 12.274429 3.145358 34 H 3.243613 5.022892 1.912373 8.158646 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889750 8.921496 3.349247 7.712523 8.190136 37 H 6.907922 9.116528 4.071846 5.633649 8.111516 38 H 8.093462 10.325565 5.833746 3.490123 9.132559 39 H 6.614071 8.664836 4.888201 3.492588 7.469718 40 H 5.108765 7.194944 2.520198 5.646024 6.196320 41 H 4.187992 4.537494 4.923208 10.699308 4.577852 42 H 7.122986 6.232867 8.277094 14.912506 7.123505 43 H 6.712345 6.088902 7.445593 14.694862 6.974680 44 H 3.258280 3.957382 4.081751 10.967676 4.116033 45 H 2.516947 4.185358 2.759490 9.211187 3.746534 46 H 5.632344 6.953062 2.986137 9.629660 6.658035 47 H 6.632448 7.913464 3.468441 10.538482 7.736456 48 H 6.078358 6.931866 4.176266 11.318950 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205945 4.782504 4.812232 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343325 19 C 10.368302 8.960319 8.921259 8.914421 9.256575 20 C 7.381177 5.359472 5.277396 4.930074 5.474201 21 C 8.374803 6.405186 6.524093 6.142544 6.763529 22 C 9.253515 7.483960 7.589948 7.340133 7.878867 23 C 9.250475 7.671622 7.622056 7.537870 7.927695 24 C 8.360670 6.825199 6.589767 6.593713 6.867657 25 C 7.383526 5.626585 5.334349 5.232068 5.558026 26 C 3.298781 2.514297 1.523581 2.534667 2.995184 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380903 4.722031 3.806855 4.766993 4.654944 29 C 4.687505 5.081115 4.350621 5.121825 5.094374 30 C 4.356188 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581287 4.861187 5.902138 34 H 4.384357 2.658528 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154114 36 H 8.124995 5.740457 5.871529 4.948571 5.669219 37 H 8.621338 6.561113 6.817602 6.309314 7.040847 38 H 10.093657 8.347070 8.552878 8.271608 8.857405 39 H 8.606968 7.280585 6.930193 7.069576 7.210349 40 H 6.829412 5.136020 4.615315 4.607078 4.786767 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519768 6.129056 5.434472 6.172761 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722161 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174656 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762360 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482583 7.761150 32 H 6.761401 7.935460 7.048820 8.888702 7.142673 33 H 5.722140 7.618951 7.213452 11.283107 8.076519 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881494 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623496 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617501 9.866465 44 H 3.378937 5.135196 5.003139 9.874837 6.123338 45 H 2.552589 3.919490 3.531079 8.120775 4.475381 46 H 2.763942 4.792923 4.183516 8.565970 5.078981 47 H 2.689585 4.480676 4.392893 9.428878 5.578477 48 H 3.434301 5.703895 5.399618 10.234310 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031556 9.072270 9.025009 7.915833 6.705355 27 C 8.696276 9.603531 9.356625 8.133946 7.049410 28 C 10.079060 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323618 11.430706 11.448781 10.353770 9.123395 31 C 8.969950 10.100837 10.180201 9.137469 7.875342 32 H 7.923967 8.372039 8.095476 7.325240 6.817653 33 H 9.097273 10.060755 10.115148 9.208479 8.151360 34 H 5.105022 5.998745 5.843245 4.725099 3.531862 35 H 6.800757 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248959 5.272057 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054326 12.213620 12.314745 11.265670 10.002675 44 H 7.090140 8.247347 8.556993 7.778492 6.542492 45 H 5.418987 6.518324 6.813465 6.092261 4.902042 46 H 6.434171 7.420877 7.299975 6.144546 4.914869 47 H 6.773753 7.929634 8.085248 7.122457 5.811283 48 H 7.826411 8.928562 8.928061 7.816285 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608464 6.429620 7.194195 7.206741 33 H 3.141600 3.657001 4.065585 4.061804 3.593029 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336207 9.142073 10.511759 11.159758 10.518169 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137897 8.171044 9.453988 10.588997 10.571222 40 H 5.884071 6.111607 7.450817 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439413 5.222377 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012213 4.960230 0.000000 35 H 2.828394 7.117700 4.771788 3.478054 0.000000 36 H 7.849493 8.739710 8.543074 5.218980 5.204584 37 H 9.141235 8.386678 9.278455 5.635000 6.814610 38 H 11.036374 9.131556 10.904451 7.023339 8.939192 39 H 9.432236 7.372453 9.479953 5.012389 8.078926 40 H 7.115645 6.447249 7.558677 2.743527 5.623996 41 H 3.368800 5.267270 4.217341 3.169807 4.519809 42 H 3.389592 7.975382 4.828811 6.929639 6.059533 43 H 2.135645 7.996775 4.100768 6.553034 4.571490 44 H 2.804012 5.153284 2.682083 3.640362 2.559998 45 H 4.103361 4.595579 3.788893 2.553410 3.023852 46 H 4.246712 7.401172 6.238249 2.643508 3.062083 47 H 4.425518 8.584370 6.822380 3.876359 2.513193 48 H 3.063951 7.871546 5.722867 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087213 7.322792 5.421513 42 H 11.087156 12.242923 13.917222 11.564559 9.479907 43 H 9.721110 11.165596 13.133865 11.535422 9.225514 44 H 6.026057 7.104801 9.056858 8.291863 6.097307 45 H 4.824827 5.524767 7.339111 6.661956 4.586995 46 H 5.804357 6.869489 8.445817 6.372183 4.036744 47 H 5.371367 6.958484 8.858194 7.542247 5.155839 48 H 6.700588 8.106203 9.917879 8.081845 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821752 48 H 3.550200 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830926351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000044 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3146 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000071 0.000000228 0.000000013 2 9 0.000000234 0.000000822 0.000000515 3 9 -0.000000036 0.000000743 0.000000129 4 8 -0.000000065 0.000000076 0.000000074 5 7 0.000000526 -0.000000236 0.000000434 6 7 0.000000246 -0.000000220 0.000000548 7 7 0.000000619 -0.000000290 0.000000738 8 7 0.000000043 -0.000000060 -0.000000204 9 7 -0.000000465 -0.000001693 -0.000000899 10 6 0.000000448 -0.000000341 0.000000438 11 6 0.000000449 0.000000308 0.000000656 12 6 0.000000144 0.000000167 0.000000380 13 6 0.000000042 0.000000094 0.000000154 14 6 -0.000000008 0.000000459 -0.000000029 15 6 -0.000000247 0.000000605 -0.000000258 16 6 -0.000000187 0.000000209 -0.000000053 17 6 -0.000000208 -0.000000162 -0.000000067 18 6 -0.000000258 -0.000000188 -0.000000446 19 6 -0.000000410 -0.000001385 -0.000000808 20 6 -0.000000172 -0.000000600 -0.000000390 21 6 -0.000000179 -0.000000823 -0.000000215 22 6 -0.000000309 -0.000001072 -0.000000510 23 6 -0.000000249 -0.000001201 -0.000000667 24 6 -0.000000284 -0.000000945 -0.000000548 25 6 -0.000000245 -0.000000633 -0.000000569 26 6 0.000000047 0.000000567 0.000000217 27 6 -0.000000000 0.000000550 0.000000141 28 6 0.000000108 0.000000763 0.000000135 29 6 0.000000114 0.000000999 0.000000397 30 6 0.000000209 0.000001027 0.000000465 31 6 0.000000256 0.000000753 0.000000386 32 1 0.000000437 -0.000000640 0.000000529 33 1 0.000000493 0.000000290 0.000000721 34 1 -0.000000099 0.000000032 -0.000000256 35 1 0.000000024 0.000000596 0.000000148 36 1 -0.000000154 -0.000000217 -0.000000224 37 1 -0.000000128 -0.000000771 -0.000000294 38 1 -0.000000237 -0.000001260 -0.000000537 39 1 -0.000000417 -0.000000972 -0.000000754 40 1 -0.000000294 -0.000000472 -0.000000499 41 1 -0.000000046 0.000000337 -0.000000004 42 1 0.000000159 0.000001188 0.000000421 43 1 0.000000289 0.000001210 0.000000593 44 1 0.000000337 0.000000308 0.000000540 45 1 0.000000256 -0.000000093 0.000000286 46 1 -0.000000322 0.000000445 -0.000000351 47 1 -0.000000307 0.000000708 -0.000000305 48 1 -0.000000227 0.000000790 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001693 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -4.91D-11 DEPred=-2.05D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.04D-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 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.17922069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 -0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.642361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693356 2 9 0 -1.999296 10.813151 2.800567 3 9 0 2.382594 9.366903 -0.039972 4 8 0 1.081471 8.427450 4.474814 5 7 0 1.112732 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949314 7 7 0 2.699239 12.613264 4.557537 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764182 4.213631 11.972956 10 6 0 3.042222 11.800592 5.588992 11 6 0 1.476796 12.202161 4.271311 12 6 0 -0.110675 10.433589 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341264 4.377542 15 6 0 -1.363542 7.116946 3.455196 16 6 0 -1.474793 7.893218 5.807162 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979996 4.694075 11.262083 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114995 6.362606 10.059540 22 6 0 0.815606 5.789122 10.909367 23 6 0 2.015264 5.284081 10.388635 24 6 0 2.268894 5.361925 9.013075 25 6 0 1.328603 5.934757 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724346 0.662983 29 6 0 0.330573 10.509349 0.053107 30 6 0 -0.787960 10.870527 0.796543 31 6 0 -0.899101 10.438701 2.107756 32 1 0 3.996888 11.854827 6.095003 33 1 0 0.828084 12.596887 3.501701 34 1 0 0.904309 7.985732 5.327961 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733753 7.069972 8.956134 37 1 0 -1.028797 6.769989 10.479511 38 1 0 0.624073 5.737004 11.975680 39 1 0 3.197528 4.971253 8.610949 40 1 0 1.519695 5.988993 7.105928 41 1 0 1.957300 8.680199 2.419937 42 1 0 0.453406 10.828075 -0.975820 43 1 0 -1.575999 11.482665 0.371977 44 1 0 -0.940586 11.085167 4.835913 45 1 0 -0.253853 10.109019 6.146633 46 1 0 -0.481168 6.499092 3.637255 47 1 0 -2.256679 6.513200 3.635051 48 1 0 -1.363559 7.424954 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884179 5.596079 2.841715 0.000000 6 N 5.924571 5.184269 6.195321 3.083105 1.348469 7 N 7.625231 5.329501 5.637038 4.488325 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684797 13.144407 9.009736 10.158729 10 C 7.206047 5.845278 6.167916 4.057589 2.080651 11 C 6.591859 4.021897 5.238922 3.800808 1.344810 12 C 4.083775 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712788 3.807185 5.595716 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521314 4.976123 5.916620 18 C 2.540814 6.345493 8.773194 4.072118 5.333791 19 C 8.183772 11.568652 12.244535 7.975557 9.159452 20 C 3.979954 7.629230 9.471604 4.749109 6.043877 21 C 4.695788 8.720701 10.828844 6.073242 7.042218 22 C 6.069737 9.945712 11.625144 6.959520 7.950929 23 C 6.759702 10.211077 11.205365 6.762101 7.992369 24 C 6.292599 9.302074 9.900022 5.603858 7.127833 25 C 4.977784 7.982725 8.962359 4.465688 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920198 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991427 6.920450 6.814222 4.782424 3.122707 33 H 6.776763 3.415755 5.039121 4.288981 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241673 10.601076 6.039943 6.840446 37 H 4.419718 8.732423 11.359624 6.576989 7.296852 38 H 6.766780 10.808887 12.674558 7.981898 8.802128 39 H 7.118227 9.741422 9.737776 5.790562 7.452453 40 H 4.921527 7.361518 7.951022 3.613983 5.602398 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839081 6.765772 2.721350 2.042556 46 H 4.205334 4.649286 5.472428 2.619525 5.173623 47 H 3.462972 4.387731 6.570560 3.938629 5.954220 48 H 4.608686 3.469745 4.877632 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170174 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295084 4.407247 2.966601 10.004536 4.286285 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733299 6.923211 3.169514 10.357365 6.774982 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020391 8.031614 2.305366 7.756217 7.336378 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236739 10.379948 6.482613 1.162374 9.093427 20 C 5.620833 7.858187 2.461103 5.390009 6.842566 21 C 6.536855 8.789918 3.730631 4.829831 7.715277 22 C 7.260567 9.511190 4.874980 3.508204 8.330785 23 C 7.182160 9.390764 5.085883 2.591265 8.158194 24 C 6.356266 8.521674 4.248214 3.509325 7.333404 25 C 5.523103 7.716481 2.867576 4.831462 6.634415 26 C 4.024346 4.365369 4.423074 11.339433 4.652805 27 C 4.398193 4.471399 5.180075 11.507107 4.775505 28 C 5.483742 5.047999 6.529368 12.820884 5.623649 29 C 6.175334 5.506988 7.203679 13.910734 6.298125 30 C 5.915792 5.416896 6.684520 13.782179 6.205070 31 C 4.909002 4.866025 5.359354 12.562638 5.432107 32 H 2.100039 2.150098 6.347620 9.643254 1.081838 33 H 3.230380 2.148553 6.153833 12.274437 3.145358 34 H 3.243617 5.022885 1.912373 8.158651 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889746 8.921499 3.349247 7.712525 8.190134 37 H 6.907959 9.116573 4.071851 5.633648 8.111556 38 H 8.093497 10.325604 5.833749 3.490123 9.132596 39 H 6.614049 8.664801 4.888199 3.492589 7.469687 40 H 5.108730 7.194900 2.520193 5.646024 6.196279 41 H 4.188007 4.537489 4.923207 10.699309 4.577862 42 H 7.123000 6.232873 8.277093 14.912508 7.123519 43 H 6.712353 6.088910 7.445594 14.694867 6.974690 44 H 3.258277 3.957385 4.081757 10.967690 4.116032 45 H 2.516943 4.185358 2.759495 9.211201 3.746531 46 H 5.632350 6.953057 2.986136 9.629655 6.658037 47 H 6.632450 7.913462 3.468438 10.538475 7.736457 48 H 6.078365 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782509 4.812233 3.912267 4.669649 18 C 6.666155 4.379555 4.264953 3.667700 4.343322 19 C 10.368310 8.960331 8.921264 8.914422 9.256571 20 C 7.381183 5.359482 5.277400 4.930074 5.474198 21 C 8.374831 6.405210 6.524105 6.142548 6.763523 22 C 9.253541 7.483983 7.589960 7.340136 7.878861 23 C 9.250483 7.671633 7.622061 7.537871 7.927691 24 C 8.360656 6.825197 6.589763 6.593712 6.867656 25 C 7.383509 5.626579 5.334344 5.232066 5.558027 26 C 3.298776 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380896 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861183 5.902130 34 H 4.384349 2.658529 1.921932 2.474184 3.066788 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125002 5.740462 5.871530 4.948571 5.669216 37 H 8.621383 6.561149 6.817622 6.309321 7.040840 38 H 10.093695 8.347100 8.552894 8.271612 8.857397 39 H 8.606940 7.280574 6.930183 7.069572 7.210350 40 H 6.829375 5.135999 4.615299 4.607073 4.786771 41 H 4.007827 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063055 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707805 3.511238 2.170524 1.092955 48 H 5.862243 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231236 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482588 7.761153 32 H 6.761397 7.935455 7.048817 8.888709 7.142673 33 H 5.722140 7.618960 7.213458 11.283115 8.076526 34 H 2.428646 4.176598 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826117 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673443 3.406810 39 H 6.183017 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033091 2.685433 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774741 8.661645 13.617506 9.866469 44 H 3.378940 5.135203 5.003147 9.874850 6.123349 45 H 2.552589 3.919495 3.531087 8.120789 4.475392 46 H 2.763942 4.792920 4.183512 8.565965 5.078977 47 H 2.689584 4.480671 4.392888 9.428871 5.578471 48 H 3.434301 5.703893 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031568 9.072281 9.025013 7.915829 6.705349 27 C 8.696285 9.603540 9.356627 8.133940 7.049402 28 C 10.079070 10.986592 10.715479 9.471069 8.410976 29 C 10.840788 11.847960 11.703193 10.513519 9.372102 30 C 10.323630 11.430718 11.448784 10.353765 9.123389 31 C 8.969963 10.100849 10.180205 9.137465 7.875337 32 H 7.923989 8.372062 8.095480 7.325222 6.817631 33 H 9.097301 10.060782 10.115156 9.208466 8.151344 34 H 5.105032 5.998755 5.843249 4.725095 3.531856 35 H 6.800762 8.070043 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662397 7.387658 6.404432 42 H 11.918165 12.914329 12.740726 11.530517 10.411036 43 H 11.054339 12.213631 12.314749 11.265666 10.002670 44 H 7.090166 8.247371 8.557006 7.778492 6.542488 45 H 5.419015 6.518349 6.813478 6.092260 4.902037 46 H 6.434163 7.420869 7.299970 6.144545 4.914869 47 H 6.773740 7.929622 8.085242 7.122457 5.811285 48 H 7.826406 8.928558 8.928058 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608479 6.429638 7.194211 7.206753 33 H 3.141587 3.656980 4.065564 4.061789 3.593021 34 H 3.193582 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307422 9.594867 10.024136 9.209194 37 H 8.336226 9.142089 10.511775 11.159776 10.518188 38 H 10.051646 10.628423 12.013640 12.845588 12.382245 39 H 8.137885 8.171031 9.453974 10.588985 10.571211 40 H 5.884055 6.111589 7.450800 8.461082 8.304396 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222375 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187354 3.924478 4.233583 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960220 0.000000 35 H 2.828394 7.117700 4.771790 3.478052 0.000000 36 H 7.849494 8.739704 8.543085 5.218980 5.204583 37 H 9.141255 8.386715 9.278501 5.635015 6.814619 38 H 11.036391 9.131592 10.904491 7.023352 8.939198 39 H 9.432226 7.372418 9.479925 5.012380 8.078922 40 H 7.115631 6.447206 7.558640 2.743508 5.623990 41 H 3.368800 5.267285 4.217320 3.169807 4.519809 42 H 3.389592 7.975401 4.828797 6.929638 6.059533 43 H 2.135646 7.996787 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682091 3.640363 2.559999 45 H 4.103360 4.595574 3.788897 2.553411 3.023849 46 H 4.246710 7.401176 6.238238 2.643508 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063950 7.871553 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305979 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804681 10.087224 7.322778 5.421494 42 H 11.087157 12.242941 13.917236 11.564546 9.479892 43 H 9.721112 11.165616 13.133882 11.535412 9.225501 44 H 6.026065 7.104839 9.056890 8.291853 6.097289 45 H 4.824832 5.524806 7.339144 6.661946 4.586974 46 H 5.804354 6.869480 8.445808 6.372185 4.036750 47 H 5.371362 6.958468 8.858177 7.542251 5.155850 48 H 6.700585 8.106199 9.917873 8.081845 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394840 6.057779 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550200 5.130731 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828485658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2452 1405. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000069 0.000000207 -0.000000026 2 9 0.000000254 0.000000814 0.000000473 3 9 -0.000000013 0.000000749 0.000000105 4 8 -0.000000012 0.000000092 -0.000000104 5 7 0.000000249 0.000000079 0.000000490 6 7 0.000000392 -0.000000432 0.000000335 7 7 0.000000481 -0.000000111 0.000000735 8 7 -0.000000139 -0.000000142 -0.000000180 9 7 -0.000000368 -0.000001711 -0.000000831 10 6 0.000000489 -0.000000368 0.000000558 11 6 0.000000503 -0.000000049 0.000000657 12 6 0.000000297 0.000000124 0.000000350 13 6 0.000000071 0.000000388 0.000000121 14 6 -0.000000051 0.000000418 -0.000000002 15 6 -0.000000238 0.000000604 -0.000000189 16 6 -0.000000151 0.000000202 -0.000000117 17 6 -0.000000051 -0.000000126 -0.000000269 18 6 -0.000000144 -0.000000288 -0.000000079 19 6 -0.000000592 -0.000001338 -0.000000958 20 6 -0.000000208 -0.000000555 -0.000000382 21 6 -0.000000181 -0.000000781 -0.000000463 22 6 -0.000000100 -0.000001125 -0.000000562 23 6 -0.000000280 -0.000001173 -0.000000562 24 6 -0.000000395 -0.000000945 -0.000000552 25 6 -0.000000301 -0.000000663 -0.000000470 26 6 0.000000101 0.000000532 0.000000228 27 6 0.000000053 0.000000520 0.000000099 28 6 0.000000014 0.000000771 0.000000222 29 6 0.000000166 0.000001007 0.000000371 30 6 0.000000224 0.000001019 0.000000453 31 6 0.000000127 0.000000820 0.000000372 32 1 0.000000489 -0.000000619 0.000000537 33 1 0.000000518 0.000000301 0.000000777 34 1 -0.000000058 -0.000000116 -0.000000023 35 1 0.000000027 0.000000597 0.000000145 36 1 -0.000000090 -0.000000235 -0.000000193 37 1 -0.000000114 -0.000000720 -0.000000294 38 1 -0.000000222 -0.000001225 -0.000000540 39 1 -0.000000440 -0.000000987 -0.000000732 40 1 -0.000000322 -0.000000482 -0.000000515 41 1 -0.000000056 0.000000345 -0.000000008 42 1 0.000000162 0.000001183 0.000000435 43 1 0.000000281 0.000001211 0.000000603 44 1 0.000000332 0.000000280 0.000000496 45 1 0.000000228 -0.000000034 0.000000328 46 1 -0.000000318 0.000000455 -0.000000360 47 1 -0.000000324 0.000000691 -0.000000316 48 1 -0.000000221 0.000000817 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001711 RMS 0.000000509 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 0.000000040 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= 4.64D-11 DEPred=-6.64D-12 R=-6.98D+00 Trust test=-6.98D+00 RLast= 5.77D-05 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 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.52983924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 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0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000025 0.000004 NO Predicted change in Energy=-1.385795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.975528 6.693348 2 9 0 -1.999296 10.813149 2.800570 3 9 0 2.382602 9.366920 -0.039966 4 8 0 1.081471 8.427441 4.474811 5 7 0 1.112728 11.201105 5.092211 6 7 0 2.117579 10.929009 5.949303 7 7 0 2.699221 12.613276 4.557549 8 7 0 -0.488851 7.381082 6.490146 9 7 0 3.764183 4.213645 11.972960 10 6 0 3.042220 11.800588 5.588986 11 6 0 1.476777 12.202171 4.271329 12 6 0 -0.110676 10.433578 5.114466 13 6 0 -0.055619 9.193673 4.182002 14 6 0 -1.352211 8.341256 4.377536 15 6 0 -1.363538 7.116940 3.455187 16 6 0 -1.474795 7.893207 5.807155 17 6 0 -2.183721 7.277518 8.049442 18 6 0 -0.864191 7.032596 7.768888 19 6 0 2.979997 4.694086 11.262086 20 6 0 0.123378 6.438856 8.679761 21 6 0 -0.114977 6.362648 10.059542 22 6 0 0.815624 5.789168 10.909371 23 6 0 2.015263 5.284088 10.388636 24 6 0 2.268876 5.361889 9.013070 25 6 0 1.328585 5.934717 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292710 1.975278 28 6 0 1.296069 9.724358 0.662988 29 6 0 0.330580 10.509362 0.053114 30 6 0 -0.787956 10.870535 0.796549 31 6 0 -0.899099 10.438703 2.107760 32 1 0 3.996891 11.854818 6.094988 33 1 0 0.828054 12.596907 3.501734 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974565 4.140772 36 1 0 -2.733753 7.069963 8.956129 37 1 0 -1.028764 6.770064 10.479514 38 1 0 0.624106 5.737085 11.975688 39 1 0 3.197496 4.971186 8.610942 40 1 0 1.519662 5.988921 7.105917 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453415 10.828094 -0.975812 43 1 0 -1.575995 11.482675 0.371984 44 1 0 -0.940589 11.085154 4.835921 45 1 0 -0.253852 10.109004 6.146637 46 1 0 -0.481164 6.499087 3.637246 47 1 0 -2.256676 6.513193 3.635037 48 1 0 -1.363552 7.424952 2.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884175 5.596075 2.841719 0.000000 6 N 5.924577 5.184265 6.195298 3.083097 1.348469 7 N 7.625229 5.329493 5.637040 4.488337 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371710 9 N 9.343261 12.684789 13.144406 9.009731 10.158716 10 C 7.206051 5.845270 6.167896 4.057591 2.080651 11 C 6.591852 4.021890 5.238934 3.800823 1.344810 12 C 4.083771 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712791 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521315 4.976122 5.916614 18 C 2.540814 6.345489 8.773194 4.072117 5.333785 19 C 8.183771 11.568644 12.244535 7.975553 9.159440 20 C 3.979953 7.629225 9.471605 4.749107 6.043868 21 C 4.695789 8.720682 10.828833 6.073226 7.042180 22 C 6.069738 9.945694 11.625133 6.959506 7.950892 23 C 6.759701 10.211070 11.205365 6.762097 7.992357 24 C 6.292597 9.302079 9.900034 5.603868 7.127851 25 C 4.977782 7.982733 8.962373 4.465701 6.104533 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342558 4.032126 4.672516 29 C 7.833790 3.615124 2.350454 4.944658 5.146141 30 C 6.920197 2.342378 3.607361 4.795110 4.708990 31 C 5.599936 1.353007 4.065834 3.683852 3.679083 32 H 7.991434 6.920442 6.814193 4.782422 3.122707 33 H 6.776751 3.415748 5.039154 4.289003 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241669 10.601077 6.039942 6.840439 37 H 4.419719 8.732391 11.359602 6.576964 7.296790 38 H 6.766782 10.808861 12.674540 7.981877 8.802075 39 H 7.118225 9.741437 9.737800 5.790582 7.452490 40 H 4.921523 7.361539 7.951050 3.614016 5.602452 41 H 6.555861 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115123 43 H 7.361161 2.554501 4.507395 5.764526 5.439582 44 H 4.149049 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839084 6.765770 2.721350 2.042557 46 H 4.205336 4.649288 5.472433 2.619522 5.173624 47 H 3.462977 4.387732 6.570563 3.938628 5.954221 48 H 4.608689 3.469748 4.877634 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424530 0.000000 9 N 9.170161 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941732 0.000000 11 C 2.201628 1.321097 5.659482 11.329779 2.085210 12 C 2.430540 3.599550 3.369457 10.036983 3.469098 13 C 3.295077 4.407251 2.966599 10.004529 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733293 6.923215 3.169515 10.357369 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020394 8.031609 2.305366 7.756215 7.336379 18 C 5.232959 7.358980 1.377499 6.858757 6.538024 19 C 8.236727 10.379943 6.482612 1.162374 9.093420 20 C 5.620828 7.858184 2.461103 5.390008 6.842565 21 C 6.536820 8.789879 3.730627 4.829831 7.715241 22 C 7.260532 9.511153 4.874977 3.508204 8.330750 23 C 7.182149 9.390759 5.085882 2.591264 8.158189 24 C 6.356287 8.521706 4.248216 3.509324 7.333434 25 C 5.523130 7.716516 2.867580 4.831462 6.634450 26 C 4.024333 4.365369 4.423073 11.339428 4.652795 27 C 4.398173 4.471402 5.180076 11.507103 4.775491 28 C 5.483720 5.047998 6.529368 12.820882 5.623632 29 C 6.175315 5.506982 7.203679 13.910730 6.298106 30 C 5.915778 5.416887 6.684519 13.782174 6.205055 31 C 4.908992 4.866019 5.359352 12.562632 5.432096 32 H 2.100039 2.150098 6.347625 9.643248 1.081838 33 H 3.230380 2.148552 6.153834 12.274429 3.145358 34 H 3.243613 5.022896 1.912373 8.158645 4.380866 35 H 5.082662 6.126276 3.320696 10.941706 6.139024 36 H 6.889750 8.921492 3.349247 7.712522 8.190136 37 H 6.907902 9.116505 4.071843 5.633649 8.111495 38 H 8.093445 10.325546 5.833745 3.490123 9.132541 39 H 6.614091 8.664861 4.888203 3.492588 7.469742 40 H 5.108789 7.194971 2.520200 5.646024 6.196348 41 H 4.187987 4.537497 4.923209 10.699307 4.577850 42 H 7.122980 6.232865 8.277094 14.912505 7.123499 43 H 6.712341 6.088898 7.445592 14.694860 6.974675 44 H 3.258280 3.957381 4.081749 10.967672 4.116033 45 H 2.516949 4.185358 2.759489 9.211183 3.746535 46 H 5.632342 6.953065 2.986137 9.629660 6.658036 47 H 6.632447 7.913466 3.468441 10.538483 7.736456 48 H 6.078356 6.931868 4.176265 11.318950 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519205 1.503191 2.479258 17 C 7.205941 4.782501 4.812230 3.912268 4.669653 18 C 6.666150 4.379545 4.264950 3.667700 4.343326 19 C 10.368302 8.960316 8.921258 8.914421 9.256575 20 C 7.381176 5.359469 5.277395 4.930074 5.474202 21 C 8.374790 6.405175 6.524087 6.142542 6.763532 22 C 9.253504 7.483950 7.589942 7.340132 7.878870 23 C 9.250475 7.671619 7.622055 7.537870 7.927695 24 C 8.360681 6.825204 6.589770 6.593715 6.867656 25 C 7.383538 5.626591 5.334354 5.232070 5.558025 26 C 3.298783 2.514297 1.523581 2.534667 2.995185 27 C 3.717951 3.581826 2.532475 3.619809 3.661772 28 C 4.380906 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356187 4.392498 3.848308 4.420306 4.635637 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581291 4.861188 5.902142 34 H 4.384361 2.658528 1.921933 2.474186 3.066788 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621316 6.561095 6.817592 6.309311 7.040850 38 H 10.093639 8.347055 8.552870 8.271605 8.857408 39 H 8.606989 7.280596 6.930200 7.069578 7.210347 40 H 6.829436 5.136035 4.615326 4.607081 4.786763 41 H 4.007843 3.822478 2.724037 3.860047 3.813597 42 H 5.519769 6.129055 5.434472 6.172761 6.058690 43 H 5.004196 5.073351 4.697584 5.095393 5.348917 44 H 2.722159 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176447 2.731491 4.174656 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975417 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942047 3.762360 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757685 27 C 4.868815 7.231235 6.547115 10.517680 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541016 30 C 5.868765 8.213549 7.959215 12.722950 9.089298 31 C 4.527306 6.851783 6.606902 11.482582 7.761149 32 H 6.761402 7.935460 7.048821 8.888704 7.142675 33 H 5.722139 7.618946 7.213449 11.283107 8.076517 34 H 2.428648 4.176598 3.161359 7.096282 3.773226 35 H 2.118779 4.261273 4.330162 9.797424 5.699554 36 H 3.489806 1.080600 2.214995 6.603724 2.939026 37 H 4.826110 2.738008 2.728278 4.581732 2.162463 38 H 6.863312 5.066778 4.646563 2.673443 3.406809 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685431 4.591613 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661642 13.617500 9.866465 44 H 3.378934 5.135190 5.003134 9.874833 6.123334 45 H 2.552588 3.919486 3.531075 8.120771 4.475377 46 H 2.763942 4.792924 4.183516 8.565970 5.078982 47 H 2.689585 4.480679 4.392894 9.428879 5.578478 48 H 3.434301 5.703897 5.399619 10.234310 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031551 9.072265 9.025008 7.915837 6.705360 27 C 8.696271 9.603527 9.356624 8.133951 7.049415 28 C 10.079056 10.986579 10.715478 9.471080 8.410989 29 C 10.840773 11.847946 11.703190 10.513529 9.372113 30 C 10.323613 11.430702 11.448780 10.353773 9.123399 31 C 8.969944 10.100832 10.180200 9.137473 7.875346 32 H 7.923956 8.372029 8.095478 7.325256 6.817670 33 H 9.097260 10.060743 10.115147 9.208490 8.151371 34 H 5.105018 5.998741 5.843245 4.725103 3.531867 35 H 6.800755 8.070037 8.397786 7.540985 6.166331 36 H 2.928447 4.248961 5.272057 5.286497 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247967 9.040575 8.662396 7.387670 6.404446 42 H 11.918150 12.914315 12.740724 11.530527 10.411048 43 H 11.054321 12.213615 12.314744 11.265674 10.002679 44 H 7.090127 8.247336 8.556989 7.778496 6.542496 45 H 5.418975 6.518312 6.813461 6.092265 4.902048 46 H 6.434174 7.420879 7.299975 6.144544 4.914866 47 H 6.773758 7.929639 8.085250 7.122454 5.811280 48 H 7.826412 8.928564 8.928061 7.816284 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623579 5.608459 6.429613 7.194187 7.206735 33 H 3.141606 3.657010 4.065594 4.061810 3.593031 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336198 9.142064 10.511750 11.159749 10.518159 38 H 10.051623 10.628403 12.013620 12.845566 12.382221 39 H 8.137904 8.171052 9.453996 10.589005 10.571229 40 H 5.884081 6.111617 7.450826 8.461107 8.304419 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439416 5.222379 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187355 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471019 0.000000 33 H 3.095815 4.161392 0.000000 34 H 4.431599 5.012214 4.960235 0.000000 35 H 2.828394 7.117700 4.771787 3.478055 0.000000 36 H 7.849492 8.739710 8.543068 5.218980 5.204584 37 H 9.141225 8.386657 9.278432 5.634993 6.814607 38 H 11.036366 9.131538 10.904433 7.023333 8.939189 39 H 9.432243 7.372480 9.479973 5.012396 8.078928 40 H 7.115654 6.447278 7.558699 2.743540 5.623999 41 H 3.368800 5.267265 4.217351 3.169807 4.519809 42 H 3.389592 7.975374 4.828817 6.929638 6.059533 43 H 2.135645 7.996769 4.100768 6.553034 4.571490 44 H 2.804012 5.153285 2.682080 3.640361 2.559998 45 H 4.103362 4.595580 3.788892 2.553410 3.023854 46 H 4.246713 7.401171 6.238255 2.643508 3.062083 47 H 4.425518 8.584370 6.822382 3.876359 2.513193 48 H 3.063952 7.871544 5.722872 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305998 0.000000 38 H 4.708452 2.457146 0.000000 39 H 6.301090 4.958710 4.304702 0.000000 40 H 4.762717 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804658 10.087206 7.322801 5.421524 42 H 11.087156 12.242915 13.917215 11.564566 9.479916 43 H 9.721109 11.165586 13.133857 11.535429 9.225523 44 H 6.026052 7.104781 9.056842 8.291872 6.097320 45 H 4.824823 5.524747 7.339095 6.661965 4.587009 46 H 5.804358 6.869493 8.445821 6.372180 4.036738 47 H 5.371370 6.958493 8.858201 7.542241 5.155831 48 H 6.700590 8.106206 9.917881 8.081843 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057783 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821752 48 H 3.550200 5.130734 4.544282 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831545638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000037 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2036 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3031 3005. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000060 0.000000258 -0.000000058 2 9 0.000000267 0.000000810 0.000000498 3 9 -0.000000028 0.000000741 0.000000120 4 8 -0.000000055 0.000000093 0.000000069 5 7 0.000000555 -0.000000139 0.000000412 6 7 0.000000231 -0.000000252 0.000000527 7 7 0.000000558 -0.000000224 0.000000656 8 7 -0.000000036 -0.000000061 -0.000000143 9 7 -0.000000450 -0.000001699 -0.000000889 10 6 0.000000442 -0.000000397 0.000000515 11 6 0.000000441 0.000000229 0.000000658 12 6 0.000000154 0.000000150 0.000000383 13 6 0.000000034 0.000000142 0.000000140 14 6 -0.000000033 0.000000442 0.000000018 15 6 -0.000000246 0.000000614 -0.000000259 16 6 -0.000000207 0.000000216 -0.000000052 17 6 -0.000000129 -0.000000174 -0.000000071 18 6 -0.000000142 -0.000000235 -0.000000413 19 6 -0.000000308 -0.000001450 -0.000000711 20 6 -0.000000203 -0.000000582 -0.000000434 21 6 -0.000000179 -0.000000810 -0.000000272 22 6 -0.000000384 -0.000001036 -0.000000485 23 6 -0.000000289 -0.000001177 -0.000000715 24 6 -0.000000302 -0.000000925 -0.000000655 25 6 -0.000000285 -0.000000621 -0.000000540 26 6 0.000000062 0.000000559 0.000000201 27 6 -0.000000005 0.000000550 0.000000144 28 6 0.000000114 0.000000751 0.000000158 29 6 0.000000114 0.000001005 0.000000378 30 6 0.000000188 0.000001033 0.000000483 31 6 0.000000221 0.000000767 0.000000407 32 1 0.000000466 -0.000000630 0.000000540 33 1 0.000000524 0.000000279 0.000000746 34 1 -0.000000103 0.000000009 -0.000000224 35 1 0.000000040 0.000000588 0.000000143 36 1 -0.000000168 -0.000000225 -0.000000202 37 1 -0.000000132 -0.000000775 -0.000000294 38 1 -0.000000240 -0.000001269 -0.000000523 39 1 -0.000000403 -0.000000972 -0.000000750 40 1 -0.000000290 -0.000000468 -0.000000488 41 1 -0.000000051 0.000000343 -0.000000011 42 1 0.000000160 0.000001188 0.000000415 43 1 0.000000292 0.000001208 0.000000589 44 1 0.000000342 0.000000301 0.000000545 45 1 0.000000259 -0.000000088 0.000000276 46 1 -0.000000322 0.000000443 -0.000000356 47 1 -0.000000307 0.000000705 -0.000000309 48 1 -0.000000226 0.000000786 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001699 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000035 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 4.55D-13 DEPred=-1.39D-11 R=-3.28D-02 Trust test=-3.28D-02 RLast= 8.56D-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 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.57935183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93258 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 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0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-9.661210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975541 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382595 9.366906 -0.039971 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112731 11.201111 5.092206 6 7 0 2.117572 10.929025 5.949313 7 7 0 2.699234 12.613268 4.557538 8 7 0 -0.488849 7.381091 6.490151 9 7 0 3.764180 4.213629 11.972956 10 6 0 3.042221 11.800595 5.588991 11 6 0 1.476792 12.202164 4.271312 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341263 4.377541 15 6 0 -1.363540 7.116945 3.455195 16 6 0 -1.474793 7.893217 5.807161 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768893 19 6 0 2.979995 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114991 6.362614 10.059540 22 6 0 0.815609 5.789129 10.909368 23 6 0 2.015263 5.284080 10.388635 24 6 0 2.268890 5.361916 9.013074 25 6 0 1.328599 5.934748 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292705 1.975276 28 6 0 1.296064 9.724348 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854830 6.095001 33 1 0 0.828078 12.596890 3.501705 34 1 0 0.904310 7.985732 5.327961 35 1 0 -2.211719 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028790 6.770004 10.479512 38 1 0 0.624079 5.737019 11.975681 39 1 0 3.197521 4.971236 8.610947 40 1 0 1.519688 5.988977 7.105926 41 1 0 1.957301 8.680200 2.419938 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940587 11.085164 4.835914 45 1 0 -0.253852 10.109017 6.146634 46 1 0 -0.481166 6.499091 3.637254 47 1 0 -2.256677 6.513199 3.635049 48 1 0 -1.363556 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439569 3.884178 5.596079 2.841716 0.000000 6 N 5.924570 5.184268 6.195319 3.083104 1.348469 7 N 7.625229 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684797 13.144408 9.009736 10.158731 10 C 7.206046 5.845276 6.167914 4.057590 2.080651 11 C 6.591856 4.021895 5.238924 3.800810 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260117 17 C 1.713265 6.331303 9.521314 4.976122 5.916618 18 C 2.540814 6.345492 8.773194 4.072118 5.333791 19 C 8.183772 11.568651 12.244536 7.975557 9.159453 20 C 3.979954 7.629230 9.471605 4.749109 6.043877 21 C 4.695788 8.720698 10.828843 6.073239 7.042213 22 C 6.069737 9.945709 11.625143 6.959518 7.950924 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292599 9.302076 9.900025 5.603861 7.127840 25 C 4.977784 7.982727 8.962362 4.465692 6.104517 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032127 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991426 6.920448 6.814219 4.782425 3.122707 33 H 6.776759 3.415753 5.039126 4.288984 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840444 37 H 4.419718 8.732417 11.359620 6.576985 7.296841 38 H 6.766780 10.808882 12.674555 7.981894 8.802120 39 H 7.118226 9.741426 9.737782 5.790567 7.452464 40 H 4.921526 7.361522 7.951028 3.613991 5.602412 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988897 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149053 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839081 6.765771 2.721349 2.042557 46 H 4.205335 4.649287 5.472429 2.619524 5.173623 47 H 3.462975 4.387732 6.570561 3.938629 5.954220 48 H 4.608687 3.469746 4.877632 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170177 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295083 4.407248 2.966601 10.004536 4.286285 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020391 8.031613 2.305366 7.756216 7.336377 18 C 5.232961 7.358982 1.377499 6.858758 6.538024 19 C 8.236742 10.379951 6.482613 1.162374 9.093431 20 C 5.620834 7.858189 2.461103 5.390008 6.842568 21 C 6.536850 8.789913 3.730630 4.829831 7.715272 22 C 7.260563 9.511186 4.874979 3.508204 8.330781 23 C 7.182162 9.390767 5.085883 2.591265 8.158197 24 C 6.356275 8.521685 4.248214 3.509325 7.333415 25 C 5.523112 7.716491 2.867577 4.831462 6.634426 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180076 11.507107 4.775504 28 C 5.483739 5.047999 6.529368 12.820885 5.623647 29 C 6.175331 5.506987 7.203679 13.910735 6.298122 30 C 5.915790 5.416894 6.684520 13.782180 6.205067 31 C 4.909001 4.866024 5.359354 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243618 5.022887 1.912373 8.158651 4.380865 35 H 5.082662 6.126276 3.320697 10.941709 6.139024 36 H 6.889746 8.921497 3.349247 7.712525 8.190134 37 H 6.907949 9.116561 4.071850 5.633648 8.111545 38 H 8.093489 10.325596 5.833748 3.490123 9.132588 39 H 6.614063 8.664818 4.888199 3.492589 7.469704 40 H 5.108746 7.194918 2.520194 5.646024 6.196297 41 H 4.188005 4.537491 4.923208 10.699310 4.577861 42 H 7.122997 6.232871 8.277094 14.912509 7.123516 43 H 6.712351 6.088907 7.445593 14.694867 6.974687 44 H 3.258277 3.957385 4.081756 10.967689 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986135 9.629654 6.658038 47 H 6.632450 7.913463 3.468438 10.538474 7.736457 48 H 6.078364 6.931866 4.176265 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912268 4.669650 18 C 6.666155 4.379553 4.264953 3.667700 4.343322 19 C 10.368313 8.960330 8.921264 8.914422 9.256570 20 C 7.381184 5.359481 5.277399 4.930074 5.474198 21 C 8.374825 6.405205 6.524102 6.142547 6.763524 22 C 9.253537 7.483978 7.589957 7.340135 7.878862 23 C 9.250484 7.671633 7.622061 7.537871 7.927691 24 C 8.360665 6.825201 6.589766 6.593712 6.867655 25 C 7.383518 5.626584 5.334347 5.232067 5.558025 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871530 4.948571 5.669217 37 H 8.621371 6.561139 6.817617 6.309319 7.040841 38 H 10.093687 8.347093 8.552890 8.271611 8.857398 39 H 8.606953 7.280581 6.930188 7.069573 7.210347 40 H 6.829389 5.136008 4.615305 4.607074 4.786768 41 H 4.007830 3.822480 2.724038 3.860046 3.813596 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222800 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231236 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606904 11.482588 7.761153 32 H 6.761398 7.935455 7.048819 8.888714 7.142676 33 H 5.722140 7.618957 7.213457 11.283117 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826116 2.738002 2.728279 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267911 9.752879 6.897268 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866468 44 H 3.378938 5.135200 5.003145 9.874849 6.123347 45 H 2.552588 3.919493 3.531085 8.120788 4.475391 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480673 4.392888 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025013 7.915831 6.705352 27 C 8.696283 9.603538 9.356627 8.133943 7.049405 28 C 10.079068 10.986590 10.715480 9.471072 8.410979 29 C 10.840786 11.847958 11.703194 10.513522 9.372104 30 C 10.323627 11.430715 11.448784 10.353767 9.123392 31 C 8.969960 10.100846 10.180205 9.137468 7.875339 32 H 7.923985 8.372059 8.095485 7.325234 6.817643 33 H 9.097295 10.060777 10.115157 9.208473 8.151352 34 H 5.105030 5.998753 5.843249 4.725097 3.531859 35 H 6.800761 8.070042 8.397788 7.540983 6.166328 36 H 2.928442 4.248958 5.272060 5.286504 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040585 8.662397 7.387662 6.404436 42 H 11.918162 12.914327 12.740726 11.530519 10.411039 43 H 11.054336 12.213629 12.314749 11.265669 10.002672 44 H 7.090159 8.247366 8.557005 7.778495 6.542491 45 H 5.419008 6.518344 6.813477 6.092263 4.902041 46 H 6.434164 7.420869 7.299969 6.144543 4.914867 47 H 6.773742 7.929624 8.085241 7.122454 5.811282 48 H 7.826407 8.928558 8.928057 7.816282 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608477 6.429635 7.194208 7.206751 33 H 3.141589 3.656984 4.065568 4.061791 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294929 8.307421 9.594867 10.024135 9.209193 37 H 8.336221 9.142085 10.511771 11.159771 10.518183 38 H 10.051642 10.628420 12.013637 12.845585 12.382241 39 H 8.137890 8.171036 9.453979 10.588990 10.571215 40 H 5.884061 6.111595 7.450806 8.461088 8.304401 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439412 5.222377 47 H 4.004459 4.723489 5.636189 5.957634 5.403754 48 H 2.662978 3.187354 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012215 4.960222 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739704 8.543082 5.218980 5.204583 37 H 9.141250 8.386705 9.278489 5.635011 6.814617 38 H 11.036387 9.131585 10.904482 7.023349 8.939197 39 H 9.432230 7.372437 9.479937 5.012384 8.078923 40 H 7.115636 6.447225 7.558654 2.743516 5.623992 41 H 3.368800 5.267283 4.217324 3.169807 4.519809 42 H 3.389592 7.975397 4.828799 6.929638 6.059533 43 H 2.135646 7.996784 4.100765 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788896 2.553410 3.023850 46 H 4.246711 7.401176 6.238240 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871553 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804677 10.087221 7.322783 5.421501 42 H 11.087156 12.242936 13.917233 11.564551 9.479897 43 H 9.721111 11.165611 13.133878 11.535416 9.225505 44 H 6.026061 7.104828 9.056882 8.291859 6.097297 45 H 4.824830 5.524796 7.339137 6.661952 4.586983 46 H 5.804355 6.869481 8.445809 6.372181 4.036746 47 H 5.371364 6.958472 8.858180 7.542247 5.155844 48 H 6.700586 8.106200 9.917874 8.081843 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891831 6.871888 5.983859 4.906836 4.821750 48 H 3.550199 5.130731 4.544280 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828509038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000032 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2247 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 565. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000074 0.000000179 0.000000041 2 9 0.000000232 0.000000821 0.000000480 3 9 -0.000000039 0.000000756 0.000000125 4 8 0.000000031 0.000000104 -0.000000168 5 7 0.000000136 0.000000107 0.000000429 6 7 0.000000459 -0.000000472 0.000000395 7 7 0.000000417 -0.000000158 0.000000756 8 7 0.000000001 -0.000000219 -0.000000078 9 7 -0.000000416 -0.000001678 -0.000000877 10 6 0.000000512 -0.000000312 0.000000520 11 6 0.000000616 -0.000000033 0.000000666 12 6 0.000000317 0.000000105 0.000000333 13 6 0.000000106 0.000000412 0.000000164 14 6 -0.000000029 0.000000403 -0.000000064 15 6 -0.000000240 0.000000598 -0.000000192 16 6 -0.000000278 0.000000261 -0.000000174 17 6 0.000000011 -0.000000122 -0.000000315 18 6 -0.000000244 -0.000000298 0.000000020 19 6 -0.000000304 -0.000001522 -0.000000697 20 6 -0.000000230 -0.000000541 -0.000000382 21 6 -0.000000193 -0.000000759 -0.000000590 22 6 -0.000000279 -0.000001046 -0.000000504 23 6 -0.000000393 -0.000001104 -0.000000643 24 6 -0.000000365 -0.000000926 -0.000000764 25 6 -0.000000389 -0.000000624 -0.000000448 26 6 0.000000101 0.000000519 0.000000252 27 6 0.000000107 0.000000505 0.000000050 28 6 -0.000000005 0.000000790 0.000000197 29 6 0.000000173 0.000000992 0.000000403 30 6 0.000000263 0.000001010 0.000000415 31 6 0.000000074 0.000000868 0.000000334 32 1 0.000000470 -0.000000626 0.000000532 33 1 0.000000508 0.000000295 0.000000777 34 1 -0.000000085 -0.000000138 0.000000025 35 1 0.000000007 0.000000612 0.000000148 36 1 -0.000000056 -0.000000221 -0.000000248 37 1 -0.000000084 -0.000000735 -0.000000289 38 1 -0.000000199 -0.000001245 -0.000000498 39 1 -0.000000394 -0.000001008 -0.000000713 40 1 -0.000000307 -0.000000486 -0.000000510 41 1 -0.000000054 0.000000338 0.000000007 42 1 0.000000160 0.000001178 0.000000451 43 1 0.000000282 0.000001207 0.000000611 44 1 0.000000313 0.000000288 0.000000486 45 1 0.000000218 -0.000000046 0.000000364 46 1 -0.000000303 0.000000453 -0.000000352 47 1 -0.000000334 0.000000691 -0.000000308 48 1 -0.000000220 0.000000828 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001678 RMS 0.000000511 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 0.000000046 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= -2.27D-12 DEPred=-9.66D-12 R= 2.35D-01 Trust test= 2.35D-01 RLast= 7.17D-05 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 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.61963495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.256453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975530 6.693348 2 9 0 -1.999296 10.813148 2.800570 3 9 0 2.382603 9.366922 -0.039966 4 8 0 1.081472 8.427441 4.474811 5 7 0 1.112726 11.201106 5.092211 6 7 0 2.117578 10.929010 5.949302 7 7 0 2.699217 12.613280 4.557548 8 7 0 -0.488851 7.381081 6.490146 9 7 0 3.764182 4.213642 11.972960 10 6 0 3.042219 11.800591 5.588985 11 6 0 1.476774 12.202173 4.271329 12 6 0 -0.110676 10.433577 5.114466 13 6 0 -0.055619 9.193673 4.182002 14 6 0 -1.352210 8.341255 4.377536 15 6 0 -1.363535 7.116939 3.455187 16 6 0 -1.474795 7.893206 5.807154 17 6 0 -2.183720 7.277520 8.049442 18 6 0 -0.864190 7.032597 7.768888 19 6 0 2.979996 4.694083 11.262086 20 6 0 0.123378 6.438856 8.679761 21 6 0 -0.114975 6.362654 10.059543 22 6 0 0.815626 5.789172 10.909372 23 6 0 2.015263 5.284086 10.388636 24 6 0 2.268872 5.361881 9.013069 25 6 0 1.328582 5.934711 8.171802 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292710 1.975279 28 6 0 1.296070 9.724359 0.662989 29 6 0 0.330580 10.509363 0.053114 30 6 0 -0.787955 10.870535 0.796549 31 6 0 -0.899099 10.438703 2.107760 32 1 0 3.996890 11.854823 6.094985 33 1 0 0.828049 12.596909 3.501735 34 1 0 0.904311 7.985722 5.327958 35 1 0 -2.211719 8.974564 4.140771 36 1 0 -2.733752 7.069966 8.956130 37 1 0 -1.028759 6.770074 10.479516 38 1 0 0.624110 5.737094 11.975690 39 1 0 3.197490 4.971174 8.610940 40 1 0 1.519657 5.988911 7.105915 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453415 10.828095 -0.975811 43 1 0 -1.575994 11.482675 0.371985 44 1 0 -0.940591 11.085152 4.835922 45 1 0 -0.253851 10.109002 6.146638 46 1 0 -0.481162 6.499086 3.637247 47 1 0 -2.256673 6.513192 3.635036 48 1 0 -1.363549 7.424950 2.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439567 3.884174 5.596075 2.841720 0.000000 6 N 5.924577 5.184264 6.195296 3.083097 1.348469 7 N 7.625226 5.329490 5.637040 4.488339 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371711 9 N 9.343262 12.684790 13.144407 9.009732 10.158719 10 C 7.206051 5.845269 6.167894 4.057592 2.080651 11 C 6.591850 4.021888 5.238935 3.800825 1.344810 12 C 4.083769 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931731 4.260118 17 C 1.713265 6.331298 9.521315 4.976122 5.916613 18 C 2.540814 6.345488 8.773195 4.072117 5.333786 19 C 8.183771 11.568645 12.244536 7.975553 9.159443 20 C 3.979953 7.629224 9.471605 4.749107 6.043869 21 C 4.695789 8.720680 10.828832 6.073225 7.042177 22 C 6.069738 9.945692 11.625133 6.959505 7.950890 23 C 6.759701 10.211070 11.205365 6.762098 7.992359 24 C 6.292597 9.302081 9.900036 5.603870 7.127857 25 C 4.977781 7.982735 8.962375 4.465704 6.104539 26 C 5.259927 2.372855 3.623704 2.356658 3.012483 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146140 30 C 6.920196 2.342378 3.607361 4.795110 4.708989 31 C 5.599935 1.353007 4.065834 3.683852 3.679082 32 H 7.991434 6.920440 6.814191 4.782423 3.122707 33 H 6.776748 3.415745 5.039157 4.289005 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241668 10.601077 6.039941 6.840437 37 H 4.419720 8.732388 11.359600 6.576961 7.296784 38 H 6.766782 10.808858 12.674539 7.981875 8.802071 39 H 7.118224 9.741440 9.737803 5.790586 7.452500 40 H 4.921523 7.361542 7.951054 3.614021 5.602462 41 H 6.555861 4.510989 2.589129 2.247993 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115122 43 H 7.361160 2.554501 4.507395 5.764526 5.439580 44 H 4.149045 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839084 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472433 2.619521 5.173624 47 H 3.462979 4.387733 6.570563 3.938627 5.954221 48 H 4.608690 3.469749 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424532 0.000000 9 N 9.170165 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728229 9.941739 0.000000 11 C 2.201628 1.321097 5.659484 11.329783 2.085210 12 C 2.430540 3.599550 3.369457 10.036984 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722379 15 C 5.733293 6.923216 3.169514 10.357368 6.774980 16 C 4.705471 6.423627 1.304161 8.888376 5.976509 17 C 6.020394 8.031608 2.305366 7.756216 7.336379 18 C 5.232961 7.358981 1.377499 6.858757 6.538026 19 C 8.236732 10.379948 6.482612 1.162374 9.093426 20 C 5.620830 7.858186 2.461103 5.390008 6.842568 21 C 6.536818 8.789877 3.730626 4.829831 7.715240 22 C 7.260531 9.511152 4.874976 3.508204 8.330750 23 C 7.182153 9.390764 5.085882 2.591265 8.158194 24 C 6.356295 8.521716 4.248216 3.509325 7.333444 25 C 5.523138 7.716525 2.867580 4.831462 6.634459 26 C 4.024332 4.365368 4.423073 11.339429 4.652794 27 C 4.398172 4.471402 5.180076 11.507104 4.775490 28 C 5.483719 5.047997 6.529369 12.820882 5.623630 29 C 6.175313 5.506980 7.203679 13.910731 6.298104 30 C 5.915776 5.416885 6.684519 13.782175 6.205052 31 C 4.908990 4.866017 5.359352 12.562632 5.432094 32 H 2.100039 2.150098 6.347628 9.643256 1.081838 33 H 3.230380 2.148552 6.153835 12.274432 3.145358 34 H 3.243614 5.022898 1.912374 8.158646 4.380868 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889749 8.921491 3.349246 7.712522 8.190135 37 H 6.907896 9.116499 4.071842 5.633650 8.111489 38 H 8.093442 10.325542 5.833744 3.490123 9.132538 39 H 6.614102 8.664874 4.888203 3.492588 7.469757 40 H 5.108801 7.194985 2.520201 5.646024 6.196362 41 H 4.187985 4.537498 4.923209 10.699308 4.577849 42 H 7.122978 6.232863 8.277094 14.912506 7.123496 43 H 6.712339 6.088895 7.445593 14.694861 6.974672 44 H 3.258281 3.957381 4.081748 10.967673 4.116033 45 H 2.516949 4.185358 2.759489 9.211183 3.746535 46 H 5.632342 6.953066 2.986136 9.629658 6.658036 47 H 6.632447 7.913466 3.468440 10.538482 7.736456 48 H 6.078355 6.931868 4.176265 11.318949 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881586 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965488 2.519205 1.503191 2.479258 17 C 7.205939 4.782499 4.812230 3.912268 4.669654 18 C 6.666150 4.379544 4.264950 3.667700 4.343326 19 C 10.368306 8.960316 8.921258 8.914421 9.256574 20 C 7.381177 5.359469 5.277395 4.930074 5.474201 21 C 8.374788 6.405171 6.524085 6.142542 6.763532 22 C 9.253502 7.483947 7.589941 7.340131 7.878869 23 C 9.250478 7.671619 7.622055 7.537869 7.927694 24 C 8.360688 6.825207 6.589772 6.593714 6.867653 25 C 7.383545 5.626594 5.334356 5.232070 5.558023 26 C 3.298783 2.514297 1.523581 2.534667 2.995185 27 C 3.717952 3.581827 2.532475 3.619809 3.661772 28 C 4.380906 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356185 4.392499 3.848308 4.420306 4.635637 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581291 4.861188 5.902142 34 H 4.384363 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124988 5.740452 5.871527 4.948571 5.669221 37 H 8.621309 6.561089 6.817589 6.309310 7.040851 38 H 10.093635 8.347051 8.552868 8.271605 8.857408 39 H 8.607000 7.280601 6.930203 7.069578 7.210343 40 H 6.829447 5.136041 4.615330 4.607081 4.786759 41 H 4.007845 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058691 43 H 5.004194 5.073351 4.697584 5.095393 5.348918 44 H 2.722159 1.091281 2.188260 2.812209 4.222798 45 H 3.300486 1.091433 2.176446 2.731491 4.174656 46 H 6.063066 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157665 3.762230 2.485144 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757685 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123174 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541016 30 C 5.868765 8.213548 7.959215 12.722950 9.089298 31 C 4.527306 6.851782 6.606902 11.482582 7.761149 32 H 6.761404 7.935461 7.048824 8.888711 7.142679 33 H 5.722139 7.618943 7.213449 11.283110 8.076517 34 H 2.428648 4.176598 3.161359 7.096283 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214994 6.603724 2.939026 37 H 4.826109 2.738009 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778870 4.033083 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752878 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774737 8.661642 13.617500 9.866464 44 H 3.378933 5.135187 5.003132 9.874833 6.123332 45 H 2.552588 3.919484 3.531074 8.120771 4.475376 46 H 2.763942 4.792925 4.183516 8.565968 5.078980 47 H 2.689585 4.480680 4.392894 9.428878 5.578478 48 H 3.434301 5.703898 5.399619 10.234309 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031549 9.072264 9.025008 7.915839 6.705362 27 C 8.696269 9.603526 9.356625 8.133953 7.049417 28 C 10.079054 10.986578 10.715478 9.471082 8.410991 29 C 10.840771 11.847945 11.703191 10.513531 9.372115 30 C 10.323611 11.430700 11.448780 10.353775 9.123401 31 C 8.969943 10.100831 10.180200 9.137475 7.875348 32 H 7.923955 8.372029 8.095484 7.325268 6.817680 33 H 9.097256 10.060741 10.115150 9.208496 8.151377 34 H 5.105016 5.998740 5.843245 4.725104 3.531870 35 H 6.800755 8.070037 8.397786 7.540985 6.166332 36 H 2.928448 4.248962 5.272057 5.286497 4.290284 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247965 9.040574 8.662396 7.387673 6.404448 42 H 11.918149 12.914314 12.740724 11.530529 10.411049 43 H 11.054319 12.213613 12.314744 11.265675 10.002680 44 H 7.090123 8.247332 8.556989 7.778498 6.542498 45 H 5.418970 6.518309 6.813460 6.092267 4.902050 46 H 6.434173 7.420879 7.299973 6.144541 4.914863 47 H 6.773759 7.929640 8.085248 7.122451 5.811277 48 H 7.826412 8.928563 8.928060 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623578 5.608457 6.429610 7.194184 7.206732 33 H 3.141606 3.657012 4.065596 4.061811 3.593031 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336195 9.142062 10.511747 11.159746 10.518156 38 H 10.051621 10.628401 12.013618 12.845564 12.382219 39 H 8.137907 8.171056 9.453999 10.589008 10.571232 40 H 5.884085 6.111621 7.450830 8.461111 8.304423 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733619 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233587 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471017 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012216 4.960237 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849491 8.739711 8.543065 5.218980 5.204584 37 H 9.141222 8.386652 9.278425 5.634990 6.814606 38 H 11.036364 9.131535 10.904429 7.023332 8.939189 39 H 9.432246 7.372496 9.479982 5.012399 8.078928 40 H 7.115658 6.447293 7.558709 2.743545 5.623999 41 H 3.368800 5.267264 4.217354 3.169807 4.519809 42 H 3.389592 7.975371 4.828817 6.929638 6.059532 43 H 2.135645 7.996766 4.100766 6.553034 4.571489 44 H 2.804013 5.153285 2.682080 3.640361 2.559997 45 H 4.103362 4.595580 3.788891 2.553409 3.023855 46 H 4.246714 7.401171 6.238256 2.643506 3.062083 47 H 4.425519 8.584370 6.822382 3.876358 2.513193 48 H 3.063953 7.871543 5.722872 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306001 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301089 4.958710 4.304702 0.000000 40 H 4.762716 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804656 10.087204 7.322805 5.421529 42 H 11.087156 12.242912 13.917213 11.564570 9.479920 43 H 9.721108 11.165583 13.133854 11.535432 9.225526 44 H 6.026048 7.104774 9.056837 8.291876 6.097324 45 H 4.824821 5.524740 7.339091 6.661969 4.587015 46 H 5.804359 6.869493 8.445821 6.372176 4.036733 47 H 5.371372 6.958495 8.858202 7.542237 5.155826 48 H 6.700590 8.106206 9.917881 8.081840 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871891 5.983861 4.906834 4.821752 48 H 3.550199 5.130735 4.544283 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831106281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000034 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000045 0.000000269 -0.000000088 2 9 0.000000281 0.000000807 0.000000487 3 9 -0.000000004 0.000000736 0.000000099 4 8 -0.000000085 0.000000092 0.000000098 5 7 0.000000572 -0.000000177 0.000000482 6 7 0.000000228 -0.000000202 0.000000472 7 7 0.000000640 -0.000000186 0.000000664 8 7 -0.000000182 0.000000029 -0.000000287 9 7 -0.000000477 -0.000001682 -0.000000913 10 6 0.000000405 -0.000000450 0.000000547 11 6 0.000000383 0.000000201 0.000000646 12 6 0.000000157 0.000000146 0.000000395 13 6 0.000000014 0.000000157 0.000000100 14 6 -0.000000064 0.000000451 0.000000062 15 6 -0.000000237 0.000000611 -0.000000256 16 6 -0.000000031 0.000000140 0.000000019 17 6 -0.000000220 -0.000000166 -0.000000025 18 6 -0.000000067 -0.000000215 -0.000000539 19 6 -0.000000364 -0.000001417 -0.000000761 20 6 -0.000000170 -0.000000605 -0.000000391 21 6 -0.000000167 -0.000000831 -0.000000218 22 6 -0.000000293 -0.000001079 -0.000000502 23 6 -0.000000301 -0.000001170 -0.000000708 24 6 -0.000000311 -0.000000932 -0.000000573 25 6 -0.000000234 -0.000000642 -0.000000553 26 6 0.000000062 0.000000569 0.000000181 27 6 -0.000000063 0.000000564 0.000000197 28 6 0.000000130 0.000000730 0.000000182 29 6 0.000000106 0.000001021 0.000000350 30 6 0.000000158 0.000001038 0.000000511 31 6 0.000000279 0.000000720 0.000000445 32 1 0.000000470 -0.000000622 0.000000537 33 1 0.000000510 0.000000293 0.000000722 34 1 -0.000000075 0.000000011 -0.000000241 35 1 0.000000052 0.000000570 0.000000146 36 1 -0.000000193 -0.000000236 -0.000000149 37 1 -0.000000151 -0.000000768 -0.000000291 38 1 -0.000000240 -0.000001269 -0.000000540 39 1 -0.000000418 -0.000000961 -0.000000743 40 1 -0.000000298 -0.000000461 -0.000000483 41 1 -0.000000051 0.000000347 -0.000000020 42 1 0.000000163 0.000001191 0.000000399 43 1 0.000000287 0.000001213 0.000000582 44 1 0.000000353 0.000000300 0.000000550 45 1 0.000000271 -0.000000065 0.000000245 46 1 -0.000000342 0.000000449 -0.000000364 47 1 -0.000000302 0.000000703 -0.000000316 48 1 -0.000000227 0.000000778 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000510 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 0.000000044 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= -7.28D-12 DEPred=-1.26D-11 R= 5.79D-01 Trust test= 5.79D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.41447802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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-0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.256760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975542 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366906 -0.039971 4 8 0 1.081472 8.427450 4.474814 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117571 10.929026 5.949314 7 7 0 2.699234 12.613268 4.557538 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764180 4.213628 11.972956 10 6 0 3.042220 11.800596 5.588993 11 6 0 1.476792 12.202163 4.271312 12 6 0 -0.110676 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352210 8.341263 4.377541 15 6 0 -1.363539 7.116944 3.455196 16 6 0 -1.474793 7.893217 5.807161 17 6 0 -2.183718 7.277527 8.049448 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979995 4.694073 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114990 6.362615 10.059540 22 6 0 0.815610 5.789130 10.909367 23 6 0 2.015263 5.284080 10.388635 24 6 0 2.268889 5.361914 9.013073 25 6 0 1.328599 5.934747 8.171808 26 6 0 0.066464 9.647614 2.732747 27 6 0 1.182922 9.292705 1.975276 28 6 0 1.296064 9.724348 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870527 0.796544 31 6 0 -0.899101 10.438701 2.107756 32 1 0 3.996885 11.854831 6.095003 33 1 0 0.828079 12.596889 3.501703 34 1 0 0.904310 7.985732 5.327961 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069975 8.956135 37 1 0 -1.028789 6.770005 10.479512 38 1 0 0.624080 5.737020 11.975681 39 1 0 3.197520 4.971234 8.610946 40 1 0 1.519687 5.988976 7.105926 41 1 0 1.957301 8.680200 2.419938 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482665 0.371977 44 1 0 -0.940588 11.085165 4.835914 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481166 6.499091 3.637255 47 1 0 -2.256677 6.513198 3.635049 48 1 0 -1.363556 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439568 3.884178 5.596079 2.841715 0.000000 6 N 5.924569 5.184268 6.195320 3.083105 1.348469 7 N 7.625228 5.329499 5.637039 4.488326 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684797 13.144408 9.009736 10.158731 10 C 7.206045 5.845276 6.167915 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800810 1.344810 12 C 4.083771 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521314 4.976122 5.916617 18 C 2.540814 6.345492 8.773194 4.072118 5.333791 19 C 8.183772 11.568652 12.244536 7.975557 9.159454 20 C 3.979953 7.629230 9.471604 4.749109 6.043877 21 C 4.695788 8.720698 10.828842 6.073239 7.042212 22 C 6.069737 9.945709 11.625142 6.959518 7.950924 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292599 9.302076 9.900025 5.603861 7.127841 25 C 4.977783 7.982728 8.962362 4.465692 6.104518 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032127 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991424 6.920448 6.814221 4.782425 3.122707 33 H 6.776759 3.415753 5.039124 4.288983 2.135163 34 H 4.102360 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732417 11.359620 6.576984 7.296840 38 H 6.766780 10.808882 12.674555 7.981894 8.802119 39 H 7.118226 9.741427 9.737782 5.790568 7.452466 40 H 4.921526 7.361523 7.951029 3.613992 5.602413 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149052 2.310302 6.145748 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570560 3.938629 5.954220 48 H 4.608688 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170177 11.255065 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941745 0.000000 11 C 2.201628 1.321097 5.659482 11.329791 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045156 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774983 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020390 8.031612 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236742 10.379952 6.482613 1.162374 9.093431 20 C 5.620834 7.858188 2.461103 5.390009 6.842568 21 C 6.536849 8.789912 3.730630 4.829831 7.715271 22 C 7.260562 9.511185 4.874979 3.508204 8.330780 23 C 7.182162 9.390767 5.085883 2.591265 8.158197 24 C 6.356277 8.521685 4.248215 3.509325 7.333416 25 C 5.523114 7.716491 2.867577 4.831462 6.634427 26 C 4.024346 4.365369 4.423074 11.339434 4.652805 27 C 4.398192 4.471400 5.180076 11.507107 4.775505 28 C 5.483740 5.047999 6.529368 12.820885 5.623649 29 C 6.175333 5.506987 7.203679 13.910735 6.298123 30 C 5.915790 5.416895 6.684520 13.782180 6.205068 31 C 4.909001 4.866024 5.359354 12.562638 5.432106 32 H 2.100039 2.150098 6.347622 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243619 5.022887 1.912373 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921496 3.349247 7.712525 8.190132 37 H 6.907947 9.116559 4.071850 5.633648 8.111543 38 H 8.093488 10.325595 5.833748 3.490123 9.132587 39 H 6.614065 8.664819 4.888199 3.492589 7.469706 40 H 5.108749 7.194919 2.520194 5.646024 6.196299 41 H 4.188007 4.537491 4.923208 10.699310 4.577862 42 H 7.122998 6.232872 8.277093 14.912509 7.123517 43 H 6.712351 6.088908 7.445594 14.694867 6.974688 44 H 3.258277 3.957385 4.081756 10.967690 4.116032 45 H 2.516942 4.185358 2.759494 9.211201 3.746531 46 H 5.632351 6.953059 2.986134 9.629653 6.658038 47 H 6.632451 7.913463 3.468438 10.538474 7.736457 48 H 6.078365 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205948 4.782506 4.812232 3.912268 4.669650 18 C 6.666155 4.379553 4.264953 3.667700 4.343322 19 C 10.368313 8.960331 8.921265 8.914422 9.256570 20 C 7.381183 5.359481 5.277399 4.930074 5.474197 21 C 8.374824 6.405205 6.524102 6.142547 6.763524 22 C 9.253537 7.483978 7.589957 7.340135 7.878862 23 C 9.250485 7.671633 7.622061 7.537871 7.927690 24 C 8.360665 6.825202 6.589766 6.593712 6.867654 25 C 7.383518 5.626585 5.334347 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581828 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856943 3.581280 4.861184 5.902131 34 H 4.384351 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621370 6.561139 6.817616 6.309319 7.040841 38 H 10.093686 8.347093 8.552890 8.271611 8.857398 39 H 8.606955 7.280582 6.930188 7.069573 7.210347 40 H 6.829390 5.136009 4.615306 4.607074 4.786767 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852434 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959217 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482588 7.761153 32 H 6.761398 7.935453 7.048818 8.888714 7.142675 33 H 5.722140 7.618957 7.213457 11.283117 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581732 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033090 2.685432 4.591614 2.151519 41 H 4.885887 7.127897 6.267910 9.752879 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866468 44 H 3.378938 5.135199 5.003145 9.874850 6.123347 45 H 2.552588 3.919492 3.531085 8.120789 4.475391 46 H 2.763942 4.792921 4.183512 8.565963 5.078976 47 H 2.689584 4.480674 4.392888 9.428870 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025013 7.915831 6.705352 27 C 8.696282 9.603538 9.356627 8.133943 7.049405 28 C 10.079067 10.986589 10.715480 9.471072 8.410979 29 C 10.840785 11.847958 11.703193 10.513522 9.372104 30 C 10.323627 11.430715 11.448784 10.353768 9.123392 31 C 8.969959 10.100846 10.180205 9.137468 7.875339 32 H 7.923983 8.372057 8.095485 7.325235 6.817644 33 H 9.097295 10.060777 10.115157 9.208474 8.151352 34 H 5.105030 5.998752 5.843249 4.725098 3.531859 35 H 6.800761 8.070042 8.397788 7.540983 6.166328 36 H 2.928442 4.248958 5.272060 5.286504 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662397 7.387662 6.404436 42 H 11.918162 12.914327 12.740726 11.530519 10.411039 43 H 11.054336 12.213629 12.314749 11.265669 10.002672 44 H 7.090159 8.247366 8.557005 7.778495 6.542492 45 H 5.419008 6.518344 6.813477 6.092264 4.902042 46 H 6.434164 7.420869 7.299968 6.144542 4.914866 47 H 6.773742 7.929623 8.085241 7.122453 5.811281 48 H 7.826407 8.928558 8.928057 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608478 6.429636 7.194210 7.206752 33 H 3.141588 3.656983 4.065566 4.061790 3.593020 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336220 9.142084 10.511770 11.159770 10.518182 38 H 10.051642 10.628420 12.013637 12.845584 12.382241 39 H 8.137890 8.171036 9.453980 10.588990 10.571216 40 H 5.884061 6.111596 7.450806 8.461088 8.304402 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439412 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012216 4.960222 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739702 8.543081 5.218980 5.204583 37 H 9.141249 8.386702 9.278488 5.635011 6.814617 38 H 11.036386 9.131583 10.904482 7.023349 8.939197 39 H 9.432230 7.372439 9.479938 5.012385 8.078923 40 H 7.115637 6.447227 7.558654 2.743517 5.623992 41 H 3.368800 5.267285 4.217323 3.169807 4.519809 42 H 3.389592 7.975399 4.828797 6.929638 6.059532 43 H 2.135646 7.996785 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682091 3.640363 2.559999 45 H 4.103360 4.595574 3.788897 2.553411 3.023850 46 H 4.246711 7.401177 6.238240 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063951 7.871553 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305983 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804676 10.087221 7.322784 5.421501 42 H 11.087156 12.242936 13.917232 11.564551 9.479897 43 H 9.721110 11.165611 13.133877 11.535416 9.225506 44 H 6.026060 7.104828 9.056882 8.291860 6.097298 45 H 4.824828 5.524795 7.339136 6.661953 4.586984 46 H 5.804355 6.869481 8.445808 6.372180 4.036745 47 H 5.371364 6.958472 8.858180 7.542245 5.155843 48 H 6.700586 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828554490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000035 -0.000002 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1280 220. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000119 0.000000202 -0.000000015 2 9 0.000000247 0.000000817 0.000000464 3 9 -0.000000018 0.000000750 0.000000107 4 8 0.000000003 0.000000098 -0.000000147 5 7 0.000000197 0.000000118 0.000000492 6 7 0.000000425 -0.000000439 0.000000319 7 7 0.000000451 -0.000000079 0.000000696 8 7 -0.000000164 -0.000000153 -0.000000134 9 7 -0.000000399 -0.000001685 -0.000000863 10 6 0.000000474 -0.000000402 0.000000605 11 6 0.000000540 -0.000000106 0.000000662 12 6 0.000000341 0.000000101 0.000000346 13 6 0.000000098 0.000000437 0.000000138 14 6 -0.000000070 0.000000402 -0.000000005 15 6 -0.000000236 0.000000609 -0.000000193 16 6 -0.000000107 0.000000210 -0.000000123 17 6 -0.000000013 -0.000000117 -0.000000281 18 6 -0.000000136 -0.000000310 -0.000000052 19 6 -0.000000422 -0.000001456 -0.000000804 20 6 -0.000000240 -0.000000544 -0.000000386 21 6 -0.000000190 -0.000000773 -0.000000531 22 6 -0.000000169 -0.000001102 -0.000000534 23 6 -0.000000369 -0.000001119 -0.000000612 24 6 -0.000000388 -0.000000924 -0.000000667 25 6 -0.000000327 -0.000000650 -0.000000452 26 6 0.000000116 0.000000522 0.000000233 27 6 0.000000069 0.000000513 0.000000082 28 6 -0.000000000 0.000000775 0.000000228 29 6 0.000000169 0.000001007 0.000000372 30 6 0.000000230 0.000001017 0.000000446 31 6 0.000000100 0.000000847 0.000000358 32 1 0.000000490 -0.000000609 0.000000534 33 1 0.000000524 0.000000298 0.000000774 34 1 -0.000000071 -0.000000134 0.000000016 35 1 0.000000024 0.000000601 0.000000144 36 1 -0.000000070 -0.000000236 -0.000000209 37 1 -0.000000110 -0.000000731 -0.000000295 38 1 -0.000000216 -0.000001247 -0.000000525 39 1 -0.000000413 -0.000000985 -0.000000712 40 1 -0.000000316 -0.000000468 -0.000000514 41 1 -0.000000053 0.000000344 -0.000000005 42 1 0.000000162 0.000001178 0.000000441 43 1 0.000000282 0.000001208 0.000000605 44 1 0.000000324 0.000000280 0.000000486 45 1 0.000000212 -0.000000025 0.000000346 46 1 -0.000000310 0.000000454 -0.000000358 47 1 -0.000000332 0.000000687 -0.000000315 48 1 -0.000000221 0.000000818 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001685 RMS 0.000000509 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 0.000000032 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= -3.09D-11 DEPred=-1.26D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.62598779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.096632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975534 6.693351 2 9 0 -1.999296 10.813149 2.800569 3 9 0 2.382600 9.366916 -0.039968 4 8 0 1.081472 8.427444 4.474812 5 7 0 1.112728 11.201107 5.092209 6 7 0 2.117576 10.929016 5.949307 7 7 0 2.699224 12.613275 4.557545 8 7 0 -0.488850 7.381084 6.490148 9 7 0 3.764182 4.213638 11.972958 10 6 0 3.042219 11.800592 5.588988 11 6 0 1.476781 12.202169 4.271323 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055619 9.193675 4.182002 14 6 0 -1.352210 8.341258 4.377537 15 6 0 -1.363537 7.116941 3.455190 16 6 0 -1.474794 7.893210 5.807156 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694080 11.262084 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114980 6.362639 10.059541 22 6 0 0.815620 5.789157 10.909370 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268879 5.361894 9.013070 25 6 0 1.328588 5.934724 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296068 9.724355 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870533 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996888 11.854825 6.094993 33 1 0 0.828061 12.596901 3.501723 34 1 0 0.904311 7.985725 5.327959 35 1 0 -2.211719 8.974567 4.140773 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028771 6.770048 10.479514 38 1 0 0.624099 5.737066 11.975686 39 1 0 3.197502 4.971197 8.610942 40 1 0 1.519668 5.988935 7.105919 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453412 10.828088 -0.975814 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940589 11.085157 4.835919 45 1 0 -0.253852 10.109008 6.146636 46 1 0 -0.481163 6.499088 3.637250 47 1 0 -2.256674 6.513194 3.635041 48 1 0 -1.363552 7.424951 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884176 5.596077 2.841718 0.000000 6 N 5.924573 5.184266 6.195305 3.083100 1.348469 7 N 7.625227 5.329494 5.637040 4.488334 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371712 9 N 9.343262 12.684792 13.144406 9.009733 10.158722 10 C 7.206048 5.845272 6.167902 4.057591 2.080651 11 C 6.591852 4.021891 5.238931 3.800819 1.344810 12 C 4.083770 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712792 3.807187 5.595718 2.955523 5.048974 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183771 11.568647 12.244536 7.975554 9.159446 20 C 3.979953 7.629226 9.471604 4.749107 6.043871 21 C 4.695788 8.720686 10.828835 6.073230 7.042189 22 C 6.069738 9.945698 11.625136 6.959509 7.950902 23 C 6.759701 10.211072 11.205365 6.762098 7.992362 24 C 6.292597 9.302079 9.900031 5.603866 7.127850 25 C 4.977782 7.982732 8.962370 4.465699 6.104530 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833789 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599935 1.353007 4.065834 3.683852 3.679084 32 H 7.991430 6.920444 6.814202 4.782424 3.122707 33 H 6.776752 3.415749 5.039144 4.288996 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840439 37 H 4.419719 8.732398 11.359607 6.576969 7.296804 38 H 6.766781 10.808867 12.674544 7.981882 8.802088 39 H 7.118225 9.741435 9.737795 5.790578 7.452486 40 H 4.921524 7.361534 7.951044 3.614009 5.602443 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149047 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839083 6.765770 2.721349 2.042557 46 H 4.205337 4.649288 5.472431 2.619522 5.173624 47 H 3.462978 4.387733 6.570562 3.938628 5.954221 48 H 4.608690 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170168 11.255060 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329784 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295079 4.407250 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722379 15 C 5.733295 6.923214 3.169513 10.357366 6.774981 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031609 2.305366 7.756216 7.336378 18 C 5.232960 7.358981 1.377499 6.858758 6.538024 19 C 8.236734 10.379948 6.482612 1.162374 9.093426 20 C 5.620831 7.858186 2.461103 5.390008 6.842567 21 C 6.536829 8.789889 3.730628 4.829831 7.715250 22 C 7.260542 9.511163 4.874977 3.508204 8.330760 23 C 7.182155 9.390764 5.085882 2.591265 8.158194 24 C 6.356287 8.521703 4.248216 3.509325 7.333432 25 C 5.523128 7.716511 2.867579 4.831462 6.634446 26 C 4.024337 4.365369 4.423073 11.339430 4.652798 27 C 4.398179 4.471401 5.180076 11.507105 4.775496 28 C 5.483727 5.047998 6.529368 12.820883 5.623637 29 C 6.175321 5.506983 7.203679 13.910732 6.298112 30 C 5.915782 5.416889 6.684519 13.782176 6.205059 31 C 4.908995 4.866020 5.359353 12.562634 5.432099 32 H 2.100039 2.150098 6.347626 9.643255 1.081838 33 H 3.230380 2.148552 6.153835 12.274434 3.145358 34 H 3.243616 5.022894 1.912373 8.158647 4.380867 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921492 3.349247 7.712523 8.190133 37 H 6.907914 9.116521 4.071845 5.633649 8.111509 38 H 8.093458 10.325561 5.833746 3.490123 9.132555 39 H 6.614087 8.664852 4.888202 3.492588 7.469736 40 H 5.108780 7.194959 2.520198 5.646024 6.196337 41 H 4.187993 4.537495 4.923208 10.699308 4.577854 42 H 7.122986 6.232866 8.277094 14.912506 7.123505 43 H 6.712344 6.088900 7.445593 14.694863 6.974678 44 H 3.258279 3.957383 4.081751 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746534 46 H 5.632345 6.953063 2.986135 9.629656 6.658037 47 H 6.632448 7.913465 3.468439 10.538479 7.736457 48 H 6.078359 6.931867 4.176264 11.318947 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377464 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479257 17 C 7.205942 4.782501 4.812230 3.912268 4.669653 18 C 6.666151 4.379547 4.264951 3.667700 4.343324 19 C 10.368307 8.960321 8.921260 8.914421 9.256572 20 C 7.381179 5.359473 5.277396 4.930074 5.474200 21 C 8.374801 6.405183 6.524091 6.142543 6.763529 22 C 9.253514 7.483958 7.589947 7.340132 7.878866 23 C 9.250479 7.671624 7.622057 7.537870 7.927693 24 C 8.360678 6.825204 6.589769 6.593713 6.867653 25 C 7.383534 5.626590 5.334352 5.232069 5.558023 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717948 3.581827 2.532475 3.619809 3.661771 28 C 4.380903 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581287 4.861186 5.902138 34 H 4.384358 2.658529 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124992 5.740454 5.871528 4.948571 5.669220 37 H 8.621332 6.561107 6.817599 6.309313 7.040847 38 H 10.093653 8.347066 8.552876 8.271607 8.857404 39 H 8.606981 7.280593 6.930197 7.069576 7.210345 40 H 6.829425 5.136028 4.615320 4.607079 4.786762 41 H 4.007839 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722162 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761402 7.935458 7.048821 8.888711 7.142676 33 H 5.722139 7.618948 7.213451 11.283111 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863313 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135191 5.003137 9.874839 6.123337 45 H 2.552588 3.919486 3.531078 8.120777 4.475381 46 H 2.763942 4.792924 4.183514 8.565966 5.078979 47 H 2.689585 4.480678 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031555 9.072269 9.025009 7.915836 6.705358 27 C 8.696274 9.603530 9.356625 8.133948 7.049412 28 C 10.079059 10.986582 10.715478 9.471078 8.410986 29 C 10.840776 11.847949 11.703191 10.513527 9.372111 30 C 10.323617 11.430705 11.448781 10.353772 9.123397 31 C 8.969949 10.100836 10.180201 9.137472 7.875344 32 H 7.923965 8.372039 8.095483 7.325254 6.817665 33 H 9.097270 10.060754 10.115151 9.208486 8.151367 34 H 5.105021 5.998744 5.843246 4.725101 3.531865 35 H 6.800757 8.070039 8.397786 7.540984 6.166330 36 H 2.928446 4.248960 5.272058 5.286499 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247969 9.040577 8.662396 7.387668 6.404443 42 H 11.918153 12.914319 12.740724 11.530525 10.411045 43 H 11.054325 12.213619 12.314745 11.265672 10.002677 44 H 7.090136 8.247344 8.556994 7.778497 6.542495 45 H 5.418984 6.518321 6.813466 6.092265 4.902047 46 H 6.434170 7.420875 7.299971 6.144541 4.914864 47 H 6.773753 7.929634 8.085246 7.122452 5.811279 48 H 7.826410 8.928561 8.928058 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608466 6.429620 7.194194 7.206740 33 H 3.141599 3.657001 4.065584 4.061803 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336204 9.142070 10.511756 11.159755 10.518166 38 H 10.051628 10.628408 12.013625 12.845571 12.382226 39 H 8.137900 8.171048 9.453991 10.589001 10.571226 40 H 5.884076 6.111611 7.450821 8.461102 8.304414 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733618 5.439415 5.222379 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012216 4.960231 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849492 8.739707 8.543070 5.218980 5.204583 37 H 9.141232 8.386670 9.278448 5.634998 6.814610 38 H 11.036372 9.131552 10.904448 7.023338 8.939192 39 H 9.432240 7.372473 9.479964 5.012393 8.078926 40 H 7.115649 6.447267 7.558687 2.743534 5.623997 41 H 3.368800 5.267272 4.217342 3.169807 4.519809 42 H 3.389592 7.975382 4.828810 6.929638 6.059532 43 H 2.135645 7.996773 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023853 46 H 4.246713 7.401173 6.238250 2.643506 3.062083 47 H 4.425518 8.584371 6.822379 3.876357 2.513193 48 H 3.063952 7.871547 5.722867 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305994 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762720 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804663 10.087210 7.322796 5.421518 42 H 11.087156 12.242920 13.917220 11.564562 9.479911 43 H 9.721109 11.165593 13.133863 11.535425 9.225518 44 H 6.026053 7.104794 9.056854 8.291869 6.097314 45 H 4.824823 5.524760 7.339107 6.661962 4.587003 46 H 5.804358 6.869489 8.445816 6.372177 4.036738 47 H 5.371370 6.958487 8.858194 7.542240 5.155833 48 H 6.700589 8.106204 9.917878 8.081841 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891831 6.871889 5.983860 4.906835 4.821751 48 H 3.550199 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830603485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000022 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000010 0.000000241 -0.000000047 2 9 0.000000261 0.000000812 0.000000487 3 9 -0.000000016 0.000000741 0.000000108 4 8 -0.000000061 0.000000084 0.000000030 5 7 0.000000476 -0.000000115 0.000000459 6 7 0.000000282 -0.000000253 0.000000467 7 7 0.000000579 -0.000000183 0.000000663 8 7 -0.000000128 -0.000000004 -0.000000243 9 7 -0.000000422 -0.000001706 -0.000000867 10 6 0.000000428 -0.000000433 0.000000555 11 6 0.000000433 0.000000150 0.000000661 12 6 0.000000210 0.000000131 0.000000384 13 6 0.000000042 0.000000212 0.000000135 14 6 -0.000000055 0.000000443 0.000000034 15 6 -0.000000241 0.000000606 -0.000000249 16 6 -0.000000058 0.000000171 -0.000000046 17 6 -0.000000180 -0.000000144 -0.000000089 18 6 -0.000000141 -0.000000256 -0.000000391 19 6 -0.000000554 -0.000001320 -0.000000933 20 6 -0.000000198 -0.000000583 -0.000000397 21 6 -0.000000170 -0.000000830 -0.000000248 22 6 -0.000000164 -0.000001133 -0.000000551 23 6 -0.000000248 -0.000001199 -0.000000618 24 6 -0.000000337 -0.000000934 -0.000000478 25 6 -0.000000206 -0.000000661 -0.000000529 26 6 0.000000079 0.000000557 0.000000198 27 6 -0.000000016 0.000000549 0.000000154 28 6 0.000000091 0.000000747 0.000000188 29 6 0.000000122 0.000001012 0.000000363 30 6 0.000000190 0.000001029 0.000000481 31 6 0.000000230 0.000000763 0.000000416 32 1 0.000000465 -0.000000619 0.000000535 33 1 0.000000513 0.000000291 0.000000729 34 1 -0.000000087 -0.000000006 -0.000000190 35 1 0.000000041 0.000000585 0.000000146 36 1 -0.000000152 -0.000000233 -0.000000176 37 1 -0.000000150 -0.000000762 -0.000000298 38 1 -0.000000253 -0.000001263 -0.000000558 39 1 -0.000000433 -0.000000949 -0.000000746 40 1 -0.000000305 -0.000000452 -0.000000504 41 1 -0.000000051 0.000000347 -0.000000014 42 1 0.000000162 0.000001186 0.000000414 43 1 0.000000286 0.000001211 0.000000591 44 1 0.000000344 0.000000297 0.000000525 45 1 0.000000248 -0.000000059 0.000000282 46 1 -0.000000329 0.000000449 -0.000000359 47 1 -0.000000311 0.000000699 -0.000000313 48 1 -0.000000226 0.000000788 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001706 RMS 0.000000509 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 0.000000037 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 3.41D-11 DEPred=-5.10D-12 R=-6.69D+00 Trust test=-6.69D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.76905430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.054826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975545 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366901 -0.039972 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112732 11.201112 5.092205 6 7 0 2.117570 10.929029 5.949317 7 7 0 2.699239 12.613264 4.557534 8 7 0 -0.488849 7.381093 6.490153 9 7 0 3.764180 4.213626 11.972954 10 6 0 3.042221 11.800596 5.588994 11 6 0 1.476797 12.202160 4.271307 12 6 0 -0.110675 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363540 7.116946 3.455198 16 6 0 -1.474793 7.893220 5.807162 17 6 0 -2.183718 7.277529 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979995 4.694072 11.262082 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114996 6.362603 10.059539 22 6 0 0.815605 5.789117 10.909366 23 6 0 2.015263 5.284079 10.388634 24 6 0 2.268895 5.361926 9.013075 25 6 0 1.328604 5.934759 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724345 0.662983 29 6 0 0.330572 10.509347 0.053107 30 6 0 -0.787961 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996885 11.854832 6.095007 33 1 0 0.828087 12.596883 3.501695 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211719 8.974574 4.140778 36 1 0 -2.733752 7.069977 8.956136 37 1 0 -1.028799 6.769983 10.479511 38 1 0 0.624071 5.736997 11.975678 39 1 0 3.197529 4.971255 8.610949 40 1 0 1.519697 5.988997 7.105929 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453405 10.828072 -0.975821 43 1 0 -1.576000 11.482663 0.371976 44 1 0 -0.940586 11.085168 4.835913 45 1 0 -0.253852 10.109021 6.146633 46 1 0 -0.481167 6.499093 3.637257 47 1 0 -2.256678 6.513200 3.635052 48 1 0 -1.363558 7.424953 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439569 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195326 3.083107 1.348469 7 N 7.625229 5.329501 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144407 9.009736 10.158733 10 C 7.206045 5.845278 6.167920 4.057590 2.080651 11 C 6.591857 4.021897 5.238920 3.800805 1.344810 12 C 4.083773 3.010824 5.824293 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712790 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159456 20 C 3.979954 7.629231 9.471604 4.749110 6.043879 21 C 4.695788 8.720703 10.828845 6.073243 7.042223 22 C 6.069737 9.945714 11.625145 6.959521 7.950933 23 C 6.759702 10.211078 11.205364 6.762101 7.992372 24 C 6.292599 9.302074 9.900020 5.603858 7.127835 25 C 4.977784 7.982725 8.962358 4.465687 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655434 28 C 7.587693 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991423 6.920450 6.814228 4.782426 3.122707 33 H 6.776762 3.415754 5.039115 4.288977 2.135163 34 H 4.102360 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448122 7.241672 10.601076 6.039942 6.840444 37 H 4.419718 8.732426 11.359626 6.576991 7.296857 38 H 6.766780 10.808889 12.674560 7.981899 8.802134 39 H 7.118227 9.741422 9.737774 5.790561 7.452453 40 H 4.921528 7.361516 7.951020 3.613981 5.602396 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115130 43 H 7.361161 2.554501 4.507395 5.764526 5.439588 44 H 4.149054 2.310302 6.145748 3.358953 2.072497 45 H 3.492323 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173623 47 H 3.462974 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424526 0.000000 9 N 9.170179 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941745 0.000000 11 C 2.201628 1.321097 5.659481 11.329791 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295085 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733301 6.923210 3.169513 10.357363 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236744 10.379951 6.482613 1.162374 9.093431 20 C 5.620835 7.858189 2.461103 5.390008 6.842568 21 C 6.536859 8.789923 3.730631 4.829831 7.715281 22 C 7.260572 9.511195 4.874980 3.508203 8.330790 23 C 7.182163 9.390767 5.085883 2.591264 8.158197 24 C 6.356269 8.521675 4.248214 3.509325 7.333405 25 C 5.523105 7.716480 2.867576 4.831462 6.634415 26 C 4.024349 4.365368 4.423074 11.339434 4.652807 27 C 4.398197 4.471398 5.180075 11.507107 4.775508 28 C 5.483746 5.047999 6.529368 12.820884 5.623653 29 C 6.175337 5.506989 7.203679 13.910734 6.298128 30 C 5.915794 5.416897 6.684520 13.782180 6.205072 31 C 4.909004 4.866025 5.359354 12.562639 5.432108 32 H 2.100039 2.150098 6.347621 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243620 5.022884 1.912373 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921498 3.349247 7.712526 8.190132 37 H 6.907964 9.116579 4.071852 5.633648 8.111561 38 H 8.093502 10.325611 5.833750 3.490122 9.132603 39 H 6.614051 8.664800 4.888198 3.492589 7.469687 40 H 5.108730 7.194897 2.520192 5.646024 6.196277 41 H 4.188012 4.537488 4.923207 10.699309 4.577865 42 H 7.123003 6.232873 8.277093 14.912509 7.123522 43 H 6.712354 6.088911 7.445594 14.694868 6.974692 44 H 3.258277 3.957386 4.081758 10.967693 4.116032 45 H 2.516941 4.185358 2.759496 9.211204 3.746530 46 H 5.632352 6.953056 2.986134 9.629651 6.658038 47 H 6.632451 7.913461 3.468437 10.538472 7.736457 48 H 6.078367 6.931864 4.176264 11.318944 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666156 4.379556 4.264954 3.667700 4.343321 19 C 10.368313 8.960333 8.921265 8.914421 9.256568 20 C 7.381185 5.359484 5.277400 4.930074 5.474196 21 C 8.374835 6.405214 6.524107 6.142548 6.763522 22 C 9.253546 7.483987 7.589961 7.340136 7.878859 23 C 9.250485 7.671636 7.622062 7.537870 7.927689 24 C 8.360657 6.825198 6.589763 6.593711 6.867654 25 C 7.383509 5.626580 5.334343 5.232065 5.558025 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581276 4.861182 5.902127 34 H 4.384348 2.658529 1.921932 2.474183 3.066786 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125001 5.740462 5.871530 4.948571 5.669216 37 H 8.621389 6.561154 6.817625 6.309322 7.040839 38 H 10.093702 8.347105 8.552896 8.271612 8.857395 39 H 8.606939 7.280574 6.930182 7.069571 7.210348 40 H 6.829371 5.135997 4.615297 4.607072 4.786770 41 H 4.007825 3.822480 2.724038 3.860046 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058686 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707805 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761397 7.935452 7.048817 8.888713 7.142675 33 H 5.722140 7.618961 7.213459 11.283118 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826118 2.738000 2.728280 4.581731 2.162463 38 H 6.863317 5.066774 4.646563 2.673442 3.406810 39 H 6.183016 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866469 44 H 3.378940 5.135203 5.003148 9.874853 6.123350 45 H 2.552589 3.919494 3.531088 8.120792 4.475394 46 H 2.763942 4.792920 4.183511 8.565962 5.078974 47 H 2.689584 4.480672 4.392887 9.428868 5.578469 48 H 3.434301 5.703893 5.399615 10.234304 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031570 9.072282 9.025013 7.915828 6.705348 27 C 8.696286 9.603541 9.356627 8.133939 7.049401 28 C 10.079071 10.986593 10.715479 9.471068 8.410975 29 C 10.840789 11.847962 11.703193 10.513518 9.372101 30 C 10.323631 11.430719 11.448785 10.353765 9.123388 31 C 8.969964 10.100851 10.180206 9.137465 7.875336 32 H 7.923993 8.372067 8.095484 7.325224 6.817632 33 H 9.097306 10.060786 10.115158 9.208466 8.151343 34 H 5.105033 5.998756 5.843249 4.725095 3.531855 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272061 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247980 9.040587 8.662397 7.387657 6.404431 42 H 11.918166 12.914330 12.740726 11.530516 10.411035 43 H 11.054341 12.213633 12.314750 11.265666 10.002669 44 H 7.090169 8.247375 8.557009 7.778493 6.542488 45 H 5.419019 6.518353 6.813481 6.092261 4.902038 46 H 6.434161 7.420866 7.299967 6.144543 4.914867 47 H 6.773737 7.929619 8.085239 7.122455 5.811283 48 H 7.826405 8.928556 8.928056 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429643 7.194216 7.206756 33 H 3.141583 3.656975 4.065558 4.061784 3.593017 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209193 37 H 8.336228 9.142091 10.511777 11.159778 10.518191 38 H 10.051648 10.628425 12.013642 12.845590 12.382247 39 H 8.137884 8.171029 9.453972 10.588983 10.571210 40 H 5.884053 6.111587 7.450797 8.461080 8.304394 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222375 47 H 4.004458 4.723488 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012216 4.960218 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849494 8.739701 8.543086 5.218980 5.204583 37 H 9.141258 8.386720 9.278508 5.635017 6.814621 38 H 11.036393 9.131598 10.904497 7.023353 8.939199 39 H 9.432225 7.372419 9.479923 5.012379 8.078921 40 H 7.115629 6.447204 7.558636 2.743506 5.623989 41 H 3.368800 5.267289 4.217314 3.169807 4.519809 42 H 3.389592 7.975406 4.828792 6.929638 6.059532 43 H 2.135646 7.996789 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682093 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553411 3.023850 46 H 4.246710 7.401177 6.238234 2.643507 3.062083 47 H 4.425517 8.584373 6.822372 3.876356 2.513193 48 H 3.063950 7.871555 5.722854 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305977 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301102 4.958709 4.304702 0.000000 40 H 4.762731 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804682 10.087226 7.322776 5.421492 42 H 11.087156 12.242943 13.917238 11.564544 9.479889 43 H 9.721111 11.165619 13.133884 11.535410 9.225499 44 H 6.026064 7.104844 9.056895 8.291853 6.097288 45 H 4.824831 5.524812 7.339149 6.661946 4.586973 46 H 5.804354 6.869478 8.445805 6.372182 4.036749 47 H 5.371362 6.958465 8.858174 7.542249 5.155849 48 H 6.700585 8.106198 9.917871 8.081842 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906837 4.821750 48 H 3.550199 5.130730 4.544278 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828447610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000032 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3359 932. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000138 0.000000188 0.000000025 2 9 0.000000229 0.000000822 0.000000470 3 9 -0.000000008 0.000000749 0.000000100 4 8 -0.000000011 0.000000077 -0.000000130 5 7 0.000000166 0.000000034 0.000000545 6 7 0.000000457 -0.000000410 0.000000313 7 7 0.000000528 -0.000000108 0.000000767 8 7 -0.000000186 -0.000000112 -0.000000221 9 7 -0.000000449 -0.000001654 -0.000000907 10 6 0.000000449 -0.000000377 0.000000553 11 6 0.000000538 -0.000000058 0.000000650 12 6 0.000000328 0.000000095 0.000000349 13 6 0.000000094 0.000000420 0.000000133 14 6 -0.000000061 0.000000422 -0.000000016 15 6 -0.000000236 0.000000600 -0.000000192 16 6 0.000000013 0.000000162 -0.000000077 17 6 -0.000000083 -0.000000108 -0.000000264 18 6 -0.000000182 -0.000000284 -0.000000107 19 6 -0.000000273 -0.000001548 -0.000000672 20 6 -0.000000222 -0.000000562 -0.000000336 21 6 -0.000000221 -0.000000765 -0.000000512 22 6 -0.000000255 -0.000001061 -0.000000520 23 6 -0.000000382 -0.000001112 -0.000000600 24 6 -0.000000374 -0.000000916 -0.000000759 25 6 -0.000000316 -0.000000644 -0.000000511 26 6 0.000000109 0.000000532 0.000000232 27 6 0.000000054 0.000000517 0.000000097 28 6 -0.000000007 0.000000777 0.000000233 29 6 0.000000164 0.000001010 0.000000369 30 6 0.000000235 0.000001014 0.000000443 31 6 0.000000146 0.000000827 0.000000358 32 1 0.000000469 -0.000000614 0.000000525 33 1 0.000000493 0.000000314 0.000000743 34 1 -0.000000063 -0.000000110 -0.000000012 35 1 0.000000017 0.000000603 0.000000145 36 1 -0.000000059 -0.000000233 -0.000000213 37 1 -0.000000094 -0.000000732 -0.000000301 38 1 -0.000000211 -0.000001246 -0.000000505 39 1 -0.000000395 -0.000000999 -0.000000718 40 1 -0.000000324 -0.000000472 -0.000000502 41 1 -0.000000050 0.000000344 -0.000000005 42 1 0.000000163 0.000001179 0.000000440 43 1 0.000000278 0.000001211 0.000000605 44 1 0.000000327 0.000000285 0.000000477 45 1 0.000000213 -0.000000017 0.000000344 46 1 -0.000000318 0.000000459 -0.000000358 47 1 -0.000000331 0.000000687 -0.000000315 48 1 -0.000000221 0.000000816 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001654 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -3.23D-11 DEPred=-1.05D-11 R= 3.06D+00 Trust test= 3.06D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.16615337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.859334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975534 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929016 5.949309 7 7 0 2.699227 12.613271 4.557544 8 7 0 -0.488851 7.381085 6.490148 9 7 0 3.764183 4.213639 11.972957 10 6 0 3.042220 11.800590 5.588990 11 6 0 1.476784 12.202167 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362634 10.059541 22 6 0 0.815618 5.789151 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268882 5.361901 9.013071 25 6 0 1.328591 5.934731 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996888 11.854823 6.094995 33 1 0 0.828066 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069969 8.956132 37 1 0 -1.028775 6.770038 10.479513 38 1 0 0.624095 5.737056 11.975685 39 1 0 3.197507 4.971208 8.610943 40 1 0 1.519673 5.988946 7.105920 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575996 11.482671 0.371981 44 1 0 -0.940589 11.085158 4.835918 45 1 0 -0.253853 10.109009 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513195 3.635042 48 1 0 -1.363553 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439568 3.884177 5.596077 2.841718 0.000000 6 N 5.924573 5.184267 6.195307 3.083100 1.348469 7 N 7.625228 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684792 13.144405 9.009732 10.158721 10 C 7.206048 5.845273 6.167904 4.057590 2.080651 11 C 6.591853 4.021892 5.238929 3.800816 1.344810 12 C 4.083771 3.010826 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244534 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828836 6.073231 7.042193 22 C 6.069738 9.945700 11.625136 6.959511 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992362 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991430 6.920445 6.814205 4.782423 3.122707 33 H 6.776755 3.415750 5.039140 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039941 6.840440 37 H 4.419719 8.732403 11.359609 6.576973 7.296811 38 H 6.766781 10.808870 12.674546 7.981884 8.802094 39 H 7.118225 9.741432 9.737791 5.790575 7.452478 40 H 4.921525 7.361531 7.951039 3.614004 5.602433 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149050 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472430 2.619523 5.173623 47 H 3.462977 4.387732 6.570562 3.938628 5.954221 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424529 0.000000 9 N 9.170166 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369460 10.036989 3.469098 13 C 3.295080 4.407249 2.966600 10.004531 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722378 15 C 5.733296 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020391 8.031610 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379945 6.482612 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536832 8.789893 3.730628 4.829831 7.715253 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182153 9.390761 5.085882 2.591265 8.158191 24 C 6.356280 8.521695 4.248215 3.509325 7.333424 25 C 5.523121 7.716504 2.867578 4.831462 6.634438 26 C 4.024339 4.365369 4.423073 11.339430 4.652799 27 C 4.398181 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623639 29 C 6.175323 5.506984 7.203679 13.910731 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347624 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243615 5.022892 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921493 3.349247 7.712524 8.190133 37 H 6.907921 9.116528 4.071846 5.633649 8.111515 38 H 8.093462 10.325566 5.833746 3.490123 9.132560 39 H 6.614077 8.664840 4.888201 3.492588 7.469724 40 H 5.108770 7.194947 2.520197 5.646024 6.196325 41 H 4.187995 4.537493 4.923208 10.699307 4.577855 42 H 7.122988 6.232868 8.277093 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759492 9.211190 3.746533 46 H 5.632345 6.953061 2.986135 9.629656 6.658036 47 H 6.632448 7.913464 3.468439 10.538479 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205943 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343324 19 C 10.368305 8.960321 8.921260 8.914421 9.256572 20 C 7.381178 5.359474 5.277396 4.930074 5.474200 21 C 8.374804 6.405187 6.524093 6.142544 6.763528 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360672 6.825202 6.589768 6.593713 6.867654 25 C 7.383528 5.626587 5.334350 5.232068 5.558024 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124993 5.740456 5.871528 4.948571 5.669219 37 H 8.621339 6.561114 6.817602 6.309314 7.040846 38 H 10.093659 8.347071 8.552878 8.271608 8.857403 39 H 8.606972 7.280588 6.930194 7.069575 7.210346 40 H 6.829414 5.136022 4.615316 4.607078 4.786764 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959216 12.722951 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935457 7.048819 8.888706 7.142674 33 H 5.722139 7.618950 7.213452 11.283110 8.076520 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778869 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874840 6.123339 45 H 2.552588 3.919488 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915834 6.705356 27 C 8.696275 9.603531 9.356625 8.133946 7.049410 28 C 10.079060 10.986583 10.715478 9.471075 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180202 9.137470 7.875343 32 H 7.923967 8.372040 8.095479 7.325245 6.817657 33 H 9.097274 10.060757 10.115150 9.208481 8.151361 34 H 5.105022 5.998745 5.843246 4.725099 3.531863 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662395 7.387665 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213620 12.314746 11.265671 10.002675 44 H 7.090141 8.247348 8.556996 7.778495 6.542493 45 H 5.418989 6.518325 6.813467 6.092264 4.902044 46 H 6.434169 7.420874 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085246 7.122454 5.811280 48 H 7.826410 8.928561 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608467 6.429623 7.194197 7.206742 33 H 3.141597 3.656997 4.065581 4.061801 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594866 10.024135 9.209192 37 H 8.336207 9.142073 10.511759 11.159758 10.518169 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137897 8.171044 9.453987 10.588997 10.571222 40 H 5.884071 6.111607 7.450816 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651801 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012215 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739705 8.543073 5.218980 5.204583 37 H 9.141236 8.386676 9.278456 5.635000 6.814611 38 H 11.036375 9.131556 10.904454 7.023339 8.939192 39 H 9.432237 7.372460 9.479956 5.012390 8.078925 40 H 7.115646 6.447254 7.558678 2.743529 5.623995 41 H 3.368800 5.267273 4.217338 3.169807 4.519809 42 H 3.389592 7.975385 4.828808 6.929638 6.059533 43 H 2.135645 7.996776 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023853 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087212 7.322792 5.421513 42 H 11.087156 12.242924 13.917222 11.564558 9.479907 43 H 9.721110 11.165597 13.133866 11.535422 9.225514 44 H 6.026055 7.104801 9.056859 8.291865 6.097309 45 H 4.824825 5.524768 7.339113 6.661958 4.586997 46 H 5.804357 6.869488 8.445815 6.372179 4.036740 47 H 5.371369 6.958484 8.858192 7.542243 5.155836 48 H 6.700589 8.106203 9.917877 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830776412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000029 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2607 2515. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000019 0.000000271 -0.000000105 2 9 0.000000275 0.000000809 0.000000483 3 9 0.000000003 0.000000735 0.000000093 4 8 -0.000000097 0.000000068 0.000000083 5 7 0.000000583 -0.000000139 0.000000507 6 7 0.000000200 -0.000000213 0.000000401 7 7 0.000000638 -0.000000137 0.000000637 8 7 -0.000000262 0.000000039 -0.000000266 9 7 -0.000000486 -0.000001669 -0.000000924 10 6 0.000000422 -0.000000483 0.000000597 11 6 0.000000316 0.000000117 0.000000667 12 6 0.000000206 0.000000164 0.000000399 13 6 0.000000018 0.000000188 0.000000104 14 6 -0.000000078 0.000000455 0.000000075 15 6 -0.000000240 0.000000614 -0.000000246 16 6 0.000000074 0.000000121 0.000000001 17 6 -0.000000190 -0.000000159 -0.000000044 18 6 -0.000000015 -0.000000252 -0.000000484 19 6 -0.000000299 -0.000001471 -0.000000702 20 6 -0.000000192 -0.000000595 -0.000000396 21 6 -0.000000178 -0.000000820 -0.000000277 22 6 -0.000000292 -0.000001080 -0.000000505 23 6 -0.000000338 -0.000001144 -0.000000724 24 6 -0.000000331 -0.000000916 -0.000000614 25 6 -0.000000253 -0.000000637 -0.000000537 26 6 0.000000080 0.000000566 0.000000179 27 6 -0.000000061 0.000000562 0.000000192 28 6 0.000000106 0.000000733 0.000000205 29 6 0.000000119 0.000001023 0.000000339 30 6 0.000000157 0.000001038 0.000000511 31 6 0.000000273 0.000000721 0.000000444 32 1 0.000000484 -0.000000613 0.000000538 33 1 0.000000525 0.000000297 0.000000731 34 1 -0.000000066 0.000000015 -0.000000236 35 1 0.000000054 0.000000576 0.000000143 36 1 -0.000000180 -0.000000242 -0.000000141 37 1 -0.000000149 -0.000000765 -0.000000290 38 1 -0.000000238 -0.000001272 -0.000000527 39 1 -0.000000406 -0.000000966 -0.000000736 40 1 -0.000000300 -0.000000459 -0.000000482 41 1 -0.000000051 0.000000350 -0.000000025 42 1 0.000000164 0.000001190 0.000000403 43 1 0.000000285 0.000001214 0.000000584 44 1 0.000000358 0.000000289 0.000000534 45 1 0.000000251 -0.000000049 0.000000253 46 1 -0.000000338 0.000000450 -0.000000364 47 1 -0.000000304 0.000000699 -0.000000318 48 1 -0.000000226 0.000000779 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000040 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= 6.46D-11 DEPred=-7.86D-12 R=-8.22D+00 Trust test=-8.22D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.84285545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.005142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693357 2 9 0 -1.999297 10.813152 2.800566 3 9 0 2.382592 9.366900 -0.039973 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112733 11.201111 5.092205 6 7 0 2.117569 10.929029 5.949319 7 7 0 2.699243 12.613261 4.557535 8 7 0 -0.488849 7.381094 6.490153 9 7 0 3.764182 4.213628 11.972955 10 6 0 3.042222 11.800593 5.588996 11 6 0 1.476800 12.202158 4.271307 12 6 0 -0.110675 10.433591 5.114460 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352211 8.341266 4.377543 15 6 0 -1.363542 7.116947 3.455198 16 6 0 -1.474793 7.893220 5.807163 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979996 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114997 6.362599 10.059539 22 6 0 0.815603 5.789113 10.909365 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268897 5.361931 9.013075 25 6 0 1.328607 5.934764 8.171811 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296062 9.724344 0.662982 29 6 0 0.330571 10.509346 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107755 32 1 0 3.996886 11.854829 6.095010 33 1 0 0.828092 12.596881 3.501693 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211720 8.974575 4.140779 36 1 0 -2.733752 7.069975 8.956136 37 1 0 -1.028803 6.769975 10.479510 38 1 0 0.624067 5.736990 11.975677 39 1 0 3.197534 4.971264 8.610950 40 1 0 1.519701 5.989006 7.105930 41 1 0 1.957299 8.680198 2.419937 42 1 0 0.453404 10.828071 -0.975822 43 1 0 -1.576000 11.482663 0.371975 44 1 0 -0.940585 11.085169 4.835912 45 1 0 -0.253853 10.109022 6.146633 46 1 0 -0.481169 6.499093 3.637256 47 1 0 -2.256680 6.513201 3.635053 48 1 0 -1.363560 7.424954 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439570 3.884180 5.596081 2.841713 0.000000 6 N 5.924568 5.184270 6.195328 3.083107 1.348469 7 N 7.625230 5.329504 5.637039 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158731 10 C 7.206045 5.845280 6.167922 4.057589 2.080651 11 C 6.591859 4.021898 5.238919 3.800803 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916620 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159454 20 C 3.979954 7.629231 9.471603 4.749109 6.043878 21 C 4.695788 8.720705 10.828846 6.073244 7.042225 22 C 6.069737 9.945715 11.625146 6.959523 7.950935 23 C 6.759702 10.211078 11.205364 6.762101 7.992370 24 C 6.292600 9.302073 9.900019 5.603856 7.127830 25 C 4.977784 7.982724 8.962356 4.465686 6.104506 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146148 30 C 6.920197 2.342378 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920452 6.814231 4.782425 3.122707 33 H 6.776765 3.415757 5.039112 4.288975 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601076 6.039942 6.840445 37 H 4.419717 8.732429 11.359628 6.576994 7.296862 38 H 6.766780 10.808891 12.674561 7.981901 8.802137 39 H 7.118227 9.741420 9.737772 5.790558 7.452446 40 H 4.921528 7.361514 7.951017 3.613977 5.602388 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115131 43 H 7.361162 2.554501 4.507395 5.764526 5.439589 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649286 5.472426 2.619525 5.173623 47 H 3.462973 4.387731 6.570559 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424524 0.000000 9 N 9.170176 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733301 6.923210 3.169513 10.357364 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020389 8.031614 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538021 19 C 8.236741 10.379947 6.482613 1.162374 9.093427 20 C 5.620833 7.858187 2.461103 5.390009 6.842565 21 C 6.536861 8.789924 3.730632 4.829831 7.715282 22 C 7.260572 9.511195 4.874981 3.508204 8.330790 23 C 7.182161 9.390763 5.085883 2.591265 8.158193 24 C 6.356263 8.521667 4.248214 3.509325 7.333398 25 C 5.523098 7.716473 2.867575 4.831462 6.634408 26 C 4.024350 4.365369 4.423074 11.339434 4.652808 27 C 4.398198 4.471398 5.180075 11.507107 4.775510 28 C 5.483748 5.048000 6.529367 12.820884 5.623655 29 C 6.175339 5.506990 7.203678 13.910735 6.298130 30 C 5.915796 5.416899 6.684520 13.782180 6.205074 31 C 4.909005 4.866027 5.359354 12.562639 5.432110 32 H 2.100039 2.150098 6.347619 9.643254 1.081838 33 H 3.230380 2.148552 6.153833 12.274438 3.145358 34 H 3.243619 5.022882 1.912372 8.158651 4.380863 35 H 5.082662 6.126278 3.320697 10.941709 6.139024 36 H 6.889743 8.921499 3.349247 7.712526 8.190132 37 H 6.907968 9.116584 4.071853 5.633648 8.111565 38 H 8.093505 10.325614 5.833750 3.490123 9.132605 39 H 6.614042 8.664789 4.888198 3.492589 7.469676 40 H 5.108720 7.194886 2.520191 5.646024 6.196266 41 H 4.188013 4.537487 4.923207 10.699309 4.577866 42 H 7.123006 6.232875 8.277093 14.912509 7.123525 43 H 6.712356 6.088913 7.445594 14.694868 6.974694 44 H 3.258276 3.957386 4.081759 10.967693 4.116032 45 H 2.516940 4.185358 2.759496 9.211205 3.746530 46 H 5.632353 6.953055 2.986135 9.629653 6.658038 47 H 6.632451 7.913461 3.468437 10.538473 7.736457 48 H 6.078368 6.931865 4.176264 11.318946 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782510 4.812233 3.912267 4.669648 18 C 6.666156 4.379556 4.264954 3.667700 4.343321 19 C 10.368311 8.960334 8.921265 8.914422 9.256570 20 C 7.381184 5.359484 5.277401 4.930074 5.474197 21 C 8.374837 6.405217 6.524109 6.142548 6.763522 22 C 9.253548 7.483989 7.589962 7.340137 7.878859 23 C 9.250483 7.671636 7.622062 7.537871 7.927690 24 C 8.360651 6.825196 6.589762 6.593711 6.867656 25 C 7.383503 5.626578 5.334342 5.232065 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626285 7.625636 33 H 1.081173 2.856943 3.581275 4.861182 5.902126 34 H 4.384346 2.658529 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125003 5.740463 5.871531 4.948570 5.669215 37 H 8.621395 6.561159 6.817627 6.309322 7.040838 38 H 10.093705 8.347108 8.552898 8.271613 8.857395 39 H 8.606930 7.280570 6.930180 7.069571 7.210350 40 H 6.829362 5.135993 4.615294 4.607071 4.786772 41 H 4.007823 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063052 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975421 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722956 9.089302 31 C 4.527306 6.851786 6.606905 11.482589 7.761153 32 H 6.761395 7.935451 7.048814 8.888708 7.142671 33 H 5.722140 7.618963 7.213459 11.283116 8.076527 34 H 2.428646 4.176597 3.161359 7.096288 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603728 2.939029 37 H 4.826118 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673443 3.406810 39 H 6.183016 5.881498 4.632037 2.674446 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774741 8.661646 13.617506 9.866469 44 H 3.378941 5.135205 5.003150 9.874854 6.123351 45 H 2.552589 3.919496 3.531089 8.120793 4.475395 46 H 2.763942 4.792920 4.183511 8.565963 5.078975 47 H 2.689584 4.480671 4.392886 9.428869 5.578469 48 H 3.434301 5.703893 5.399615 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031571 9.072283 9.025013 7.915827 6.705347 27 C 8.696287 9.603542 9.356627 8.133937 7.049399 28 C 10.079072 10.986594 10.715479 9.471066 8.410973 29 C 10.840791 11.847963 11.703193 10.513517 9.372099 30 C 10.323633 11.430720 11.448785 10.353763 9.123387 31 C 8.969966 10.100852 10.180206 9.137464 7.875335 32 H 7.923993 8.372066 8.095479 7.325215 6.817623 33 H 9.097309 10.060788 10.115157 9.208461 8.151338 34 H 5.105035 5.998757 5.843249 4.725093 3.531853 35 H 6.800764 8.070044 8.397788 7.540981 6.166327 36 H 2.928439 4.248957 5.272061 5.286507 4.290295 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247981 9.040588 8.662396 7.387656 6.404429 42 H 11.918167 12.914331 12.740726 11.530514 10.411033 43 H 11.054342 12.213634 12.314750 11.265665 10.002668 44 H 7.090173 8.247378 8.557009 7.778491 6.542487 45 H 5.419022 6.518356 6.813482 6.092260 4.902036 46 H 6.434161 7.420866 7.299968 6.144545 4.914869 47 H 6.773736 7.929618 8.085240 7.122457 5.811286 48 H 7.826405 8.928556 8.928057 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608485 6.429645 7.194219 7.206759 33 H 3.141581 3.656972 4.065556 4.061783 3.593018 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336231 9.142094 10.511779 11.159780 10.518193 38 H 10.051650 10.628427 12.013644 12.845592 12.382249 39 H 8.137882 8.171027 9.453970 10.588981 10.571207 40 H 5.884050 6.111583 7.450794 8.461077 8.304391 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651797 4.733613 5.439410 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012214 4.960216 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849494 8.739700 8.543088 5.218980 5.204583 37 H 9.141260 8.386723 9.278513 5.635019 6.814621 38 H 11.036395 9.131600 10.904501 7.023355 8.939199 39 H 9.432222 7.372407 9.479915 5.012377 8.078920 40 H 7.115626 6.447192 7.558628 2.743502 5.623989 41 H 3.368800 5.267291 4.217310 3.169806 4.519809 42 H 3.389592 7.975409 4.828791 6.929638 6.059533 43 H 2.135646 7.996792 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682094 3.640364 2.560000 45 H 4.103360 4.595573 3.788899 2.553412 3.023849 46 H 4.246710 7.401177 6.238233 2.643508 3.062083 47 H 4.425516 8.584373 6.822372 3.876357 2.513193 48 H 3.063950 7.871556 5.722853 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305975 0.000000 38 H 4.708442 2.457144 0.000000 39 H 6.301103 4.958710 4.304702 0.000000 40 H 4.762732 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804684 10.087227 7.322773 5.421488 42 H 11.087156 12.242945 13.917240 11.564542 9.479887 43 H 9.721112 11.165622 13.133886 11.535408 9.225496 44 H 6.026067 7.104849 9.056899 8.291850 6.097284 45 H 4.824833 5.524817 7.339153 6.661943 4.586968 46 H 5.804353 6.869477 8.445805 6.372185 4.036752 47 H 5.371361 6.958463 8.858173 7.542252 5.155853 48 H 6.700585 8.106197 9.917871 8.081844 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762345 4.402297 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544278 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828478515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000030 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2607 2515. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000128 0.000000177 0.000000048 2 9 0.000000220 0.000000823 0.000000478 3 9 -0.000000025 0.000000753 0.000000116 4 8 0.000000004 0.000000076 -0.000000149 5 7 0.000000160 0.000000062 0.000000503 6 7 0.000000459 -0.000000446 0.000000350 7 7 0.000000466 -0.000000129 0.000000753 8 7 -0.000000091 -0.000000174 -0.000000119 9 7 -0.000000405 -0.000001681 -0.000000868 10 6 0.000000472 -0.000000349 0.000000536 11 6 0.000000576 -0.000000037 0.000000655 12 6 0.000000332 0.000000094 0.000000340 13 6 0.000000111 0.000000410 0.000000161 14 6 -0.000000040 0.000000413 -0.000000046 15 6 -0.000000241 0.000000604 -0.000000195 16 6 -0.000000101 0.000000218 -0.000000142 17 6 -0.000000019 -0.000000114 -0.000000289 18 6 -0.000000236 -0.000000297 -0.000000022 19 6 -0.000000371 -0.000001488 -0.000000762 20 6 -0.000000238 -0.000000549 -0.000000358 21 6 -0.000000196 -0.000000767 -0.000000553 22 6 -0.000000230 -0.000001072 -0.000000526 23 6 -0.000000375 -0.000001116 -0.000000602 24 6 -0.000000368 -0.000000926 -0.000000720 25 6 -0.000000350 -0.000000636 -0.000000465 26 6 0.000000110 0.000000525 0.000000246 27 6 0.000000095 0.000000507 0.000000060 28 6 -0.000000018 0.000000792 0.000000214 29 6 0.000000170 0.000000999 0.000000389 30 6 0.000000254 0.000001010 0.000000426 31 6 0.000000104 0.000000860 0.000000332 32 1 0.000000466 -0.000000618 0.000000526 33 1 0.000000504 0.000000306 0.000000761 34 1 -0.000000082 -0.000000110 -0.000000001 35 1 0.000000010 0.000000617 0.000000144 36 1 -0.000000045 -0.000000226 -0.000000250 37 1 -0.000000087 -0.000000734 -0.000000297 38 1 -0.000000205 -0.000001245 -0.000000515 39 1 -0.000000402 -0.000001000 -0.000000712 40 1 -0.000000315 -0.000000478 -0.000000514 41 1 -0.000000050 0.000000341 0.000000000 42 1 0.000000161 0.000001177 0.000000450 43 1 0.000000282 0.000001207 0.000000610 44 1 0.000000319 0.000000287 0.000000472 45 1 0.000000201 -0.000000031 0.000000368 46 1 -0.000000304 0.000000454 -0.000000353 47 1 -0.000000335 0.000000688 -0.000000310 48 1 -0.000000221 0.000000821 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001681 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -5.28D-11 DEPred=-1.01D-11 R= 5.25D+00 Trust test= 5.25D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.69868469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-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 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.891476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975533 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117576 10.929015 5.949308 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764183 4.213640 11.972958 10 6 0 3.042221 11.800589 5.588989 11 6 0 1.476784 12.202166 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116942 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277521 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694082 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362633 10.059541 22 6 0 0.815617 5.789151 10.909369 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268882 5.361902 9.013071 25 6 0 1.328591 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724354 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996889 11.854822 6.094994 33 1 0 0.828066 12.596899 3.501721 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733753 7.069968 8.956131 37 1 0 -1.028776 6.770037 10.479513 38 1 0 0.624094 5.737055 11.975685 39 1 0 3.197508 4.971210 8.610944 40 1 0 1.519674 5.988947 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371982 44 1 0 -0.940588 11.085158 4.835918 45 1 0 -0.253853 10.109009 6.146636 46 1 0 -0.481165 6.499089 3.637249 47 1 0 -2.256676 6.513196 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884177 5.596077 2.841718 0.000000 6 N 5.924574 5.184267 6.195307 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684792 13.144406 9.009733 10.158721 10 C 7.206049 5.845273 6.167904 4.057590 2.080651 11 C 6.591854 4.021893 5.238929 3.800817 1.344810 12 C 4.083772 3.010826 5.824291 2.419701 1.444406 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159444 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042193 22 C 6.069738 9.945700 11.625137 6.959511 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992361 24 C 6.292598 9.302077 9.900029 5.603864 7.127844 25 C 4.977783 7.982730 8.962367 4.465696 6.104524 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991431 6.920445 6.814205 4.782423 3.122707 33 H 6.776755 3.415751 5.039140 4.288994 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840440 37 H 4.419719 8.732403 11.359610 6.576973 7.296812 38 H 6.766781 10.808870 12.674547 7.981884 8.802094 39 H 7.118225 9.741432 9.737791 5.790574 7.452477 40 H 4.921525 7.361531 7.951039 3.614003 5.602432 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619522 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954220 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170165 11.255056 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941735 0.000000 11 C 2.201628 1.321097 5.659482 11.329781 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295080 4.407249 2.966600 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031610 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379944 6.482613 1.162374 9.093422 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536832 8.789893 3.730628 4.829831 7.715254 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182153 9.390761 5.085882 2.591265 8.158190 24 C 6.356279 8.521694 4.248215 3.509325 7.333423 25 C 5.523120 7.716503 2.867578 4.831462 6.634437 26 C 4.024339 4.365369 4.423073 11.339430 4.652799 27 C 4.398181 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623639 29 C 6.175323 5.506984 7.203679 13.910731 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347623 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243615 5.022892 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907922 9.116530 4.071846 5.633649 8.111516 38 H 8.093463 10.325567 5.833746 3.490123 9.132561 39 H 6.614075 8.664838 4.888201 3.492588 7.469722 40 H 5.108767 7.194945 2.520197 5.646024 6.196322 41 H 4.187995 4.537493 4.923208 10.699308 4.577854 42 H 7.122988 6.232868 8.277094 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538480 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368305 8.960321 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277396 4.930074 5.474200 21 C 8.374805 6.405187 6.524093 6.142544 6.763528 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360671 6.825201 6.589767 6.593713 6.867655 25 C 7.383527 5.626587 5.334350 5.232068 5.558025 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581285 4.861186 5.902137 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871528 4.948571 5.669219 37 H 8.621340 6.561114 6.817603 6.309314 7.040846 38 H 10.093659 8.347071 8.552879 8.271608 8.857404 39 H 8.606970 7.280587 6.930194 7.069575 7.210347 40 H 6.829413 5.136021 4.615315 4.607078 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935458 7.048819 8.888706 7.142674 33 H 5.722139 7.618951 7.213452 11.283109 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135195 5.003139 9.874840 6.123339 45 H 2.552589 3.919489 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183515 8.565968 5.078979 47 H 2.689585 4.480677 4.392892 9.428876 5.578475 48 H 3.434301 5.703896 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049410 28 C 10.079061 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180202 9.137470 7.875343 32 H 7.923968 8.372040 8.095478 7.325243 6.817655 33 H 9.097275 10.060757 10.115150 9.208480 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213621 12.314746 11.265671 10.002675 44 H 7.090141 8.247349 8.556995 7.778494 6.542493 45 H 5.418989 6.518326 6.813467 6.092263 4.902044 46 H 6.434169 7.420875 7.299972 6.144543 4.914867 47 H 6.773751 7.929633 8.085246 7.122455 5.811281 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608467 6.429622 7.194197 7.206742 33 H 3.141598 3.656997 4.065581 4.061802 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336208 9.142073 10.511759 11.159758 10.518170 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137897 8.171044 9.453988 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461098 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739707 8.543074 5.218980 5.204583 37 H 9.141236 8.386677 9.278457 5.635001 6.814611 38 H 11.036375 9.131557 10.904454 7.023340 8.939192 39 H 9.432236 7.372457 9.479954 5.012390 8.078925 40 H 7.115645 6.447251 7.558677 2.743528 5.623995 41 H 3.368800 5.267273 4.217338 3.169807 4.519809 42 H 3.389592 7.975385 4.828808 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238248 2.643507 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063952 7.871547 5.722866 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087213 7.322792 5.421513 42 H 11.087156 12.242924 13.917222 11.564558 9.479907 43 H 9.721110 11.165597 13.133866 11.535422 9.225514 44 H 6.026056 7.104802 9.056860 8.291865 6.097308 45 H 4.824826 5.524768 7.339113 6.661958 4.586996 46 H 5.804357 6.869488 8.445816 6.372181 4.036741 47 H 5.371368 6.958484 8.858192 7.542244 5.155837 48 H 6.700588 8.106203 9.917878 8.081843 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830685836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000031 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000026 0.000000240 -0.000000032 2 9 0.000000252 0.000000816 0.000000501 3 9 -0.000000020 0.000000741 0.000000114 4 8 -0.000000068 0.000000070 0.000000055 5 7 0.000000492 -0.000000168 0.000000456 6 7 0.000000268 -0.000000251 0.000000493 7 7 0.000000599 -0.000000239 0.000000720 8 7 -0.000000083 -0.000000024 -0.000000232 9 7 -0.000000456 -0.000001690 -0.000000895 10 6 0.000000444 -0.000000374 0.000000485 11 6 0.000000432 0.000000225 0.000000653 12 6 0.000000175 0.000000152 0.000000382 13 6 0.000000032 0.000000158 0.000000137 14 6 -0.000000035 0.000000455 0.000000012 15 6 -0.000000245 0.000000605 -0.000000245 16 6 -0.000000087 0.000000171 -0.000000045 17 6 -0.000000191 -0.000000153 -0.000000083 18 6 -0.000000163 -0.000000230 -0.000000414 19 6 -0.000000410 -0.000001399 -0.000000804 20 6 -0.000000178 -0.000000595 -0.000000386 21 6 -0.000000182 -0.000000817 -0.000000266 22 6 -0.000000276 -0.000001081 -0.000000515 23 6 -0.000000271 -0.000001185 -0.000000663 24 6 -0.000000313 -0.000000936 -0.000000569 25 6 -0.000000252 -0.000000639 -0.000000548 26 6 0.000000064 0.000000565 0.000000204 27 6 -0.000000012 0.000000550 0.000000152 28 6 0.000000095 0.000000753 0.000000171 29 6 0.000000123 0.000001008 0.000000375 30 6 0.000000197 0.000001028 0.000000477 31 6 0.000000245 0.000000750 0.000000407 32 1 0.000000455 -0.000000632 0.000000534 33 1 0.000000501 0.000000293 0.000000730 34 1 -0.000000083 0.000000012 -0.000000224 35 1 0.000000035 0.000000591 0.000000146 36 1 -0.000000156 -0.000000228 -0.000000188 37 1 -0.000000133 -0.000000762 -0.000000293 38 1 -0.000000237 -0.000001258 -0.000000534 39 1 -0.000000418 -0.000000972 -0.000000747 40 1 -0.000000301 -0.000000470 -0.000000494 41 1 -0.000000050 0.000000344 -0.000000012 42 1 0.000000161 0.000001188 0.000000416 43 1 0.000000286 0.000001212 0.000000592 44 1 0.000000345 0.000000301 0.000000529 45 1 0.000000253 -0.000000070 0.000000281 46 1 -0.000000328 0.000000449 -0.000000357 47 1 -0.000000307 0.000000704 -0.000000311 48 1 -0.000000226 0.000000790 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000027 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= 3.64D-11 DEPred=-9.89D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.16545981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14030 D85 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11709 -0.00000 0.00000 -0.00000 -0.00000 -3.11709 D88 0.01521 -0.00000 0.00000 -0.00000 -0.00000 0.01521 D89 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00679 -0.00000 0.00000 -0.00000 -0.00000 0.00679 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D95 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D101 -3.12630 -0.00000 0.00000 -0.00000 -0.00000 -3.12630 D102 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.559080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813150 2.800567 3 9 0 2.382595 9.366906 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112731 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949314 7 7 0 2.699236 12.613266 4.557538 8 7 0 -0.488849 7.381091 6.490151 9 7 0 3.764182 4.213631 11.972956 10 6 0 3.042221 11.800593 5.588993 11 6 0 1.476793 12.202162 4.271312 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352211 8.341263 4.377541 15 6 0 -1.363540 7.116945 3.455195 16 6 0 -1.474793 7.893217 5.807161 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979996 4.694076 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114991 6.362613 10.059540 22 6 0 0.815609 5.789129 10.909367 23 6 0 2.015263 5.284081 10.388635 24 6 0 2.268891 5.361918 9.013074 25 6 0 1.328600 5.934750 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296064 9.724348 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996887 11.854827 6.095003 33 1 0 0.828080 12.596888 3.501704 34 1 0 0.904310 7.985731 5.327961 35 1 0 -2.211720 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028791 6.770001 10.479512 38 1 0 0.624079 5.737017 11.975681 39 1 0 3.197523 4.971240 8.610947 40 1 0 1.519689 5.988981 7.105926 41 1 0 1.957301 8.680200 2.419938 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940587 11.085165 4.835914 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481167 6.499092 3.637254 47 1 0 -2.256678 6.513199 3.635049 48 1 0 -1.363557 7.424953 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884178 5.596079 2.841715 0.000000 6 N 5.924570 5.184269 6.195319 3.083104 1.348469 7 N 7.625229 5.329500 5.637039 4.488326 2.190217 8 N 2.553774 5.260563 7.404806 2.760861 4.371711 9 N 9.343262 12.684796 13.144407 9.009735 10.158729 10 C 7.206046 5.845277 6.167914 4.057589 2.080651 11 C 6.591857 4.021896 5.238923 3.800809 1.344810 12 C 4.083773 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807185 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521314 4.976122 5.916618 18 C 2.540814 6.345493 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244535 7.975556 9.159452 20 C 3.979954 7.629230 9.471604 4.749109 6.043876 21 C 4.695788 8.720698 10.828842 6.073239 7.042213 22 C 6.069737 9.945709 11.625142 6.959518 7.950923 23 C 6.759702 10.211076 11.205365 6.762101 7.992368 24 C 6.292599 9.302075 9.900023 5.603860 7.127837 25 C 4.977784 7.982727 8.962361 4.465690 6.104515 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833790 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991426 6.920449 6.814220 4.782424 3.122707 33 H 6.776761 3.415754 5.039123 4.288983 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840444 37 H 4.419718 8.732418 11.359620 6.576985 7.296842 38 H 6.766780 10.808883 12.674555 7.981894 8.802120 39 H 7.118227 9.741425 9.737780 5.790566 7.452460 40 H 4.921527 7.361521 7.951027 3.613989 5.602408 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149054 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839081 6.765771 2.721349 2.042556 46 H 4.205335 4.649287 5.472428 2.619524 5.173623 47 H 3.462974 4.387732 6.570560 3.938629 5.954220 48 H 4.608687 3.469746 4.877632 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424526 0.000000 9 N 9.170174 11.255061 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941740 0.000000 11 C 2.201628 1.321097 5.659481 11.329787 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407247 2.966600 10.004535 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976504 17 C 6.020390 8.031612 2.305366 7.756217 7.336377 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236739 10.379948 6.482613 1.162374 9.093427 20 C 5.620832 7.858187 2.461103 5.390009 6.842566 21 C 6.536849 8.789912 3.730630 4.829831 7.715271 22 C 7.260562 9.511184 4.874979 3.508204 8.330779 23 C 7.182159 9.390764 5.085883 2.591265 8.158194 24 C 6.356271 8.521680 4.248214 3.509325 7.333410 25 C 5.523109 7.716487 2.867577 4.831462 6.634421 26 C 4.024346 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471399 5.180075 11.507106 4.775504 28 C 5.483740 5.047999 6.529368 12.820884 5.623648 29 C 6.175333 5.506988 7.203679 13.910734 6.298123 30 C 5.915791 5.416895 6.684520 13.782179 6.205068 31 C 4.909002 4.866025 5.359353 12.562637 5.432106 32 H 2.100039 2.150098 6.347621 9.643255 1.081838 33 H 3.230380 2.148552 6.153833 12.274437 3.145358 34 H 3.243618 5.022886 1.912373 8.158650 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889745 8.921497 3.349247 7.712525 8.190133 37 H 6.907949 9.116562 4.071850 5.633648 8.111545 38 H 8.093488 10.325595 5.833749 3.490123 9.132587 39 H 6.614058 8.664812 4.888199 3.492589 7.469698 40 H 5.108742 7.194912 2.520194 5.646024 6.196291 41 H 4.188006 4.537489 4.923207 10.699309 4.577861 42 H 7.122998 6.232872 8.277093 14.912508 7.123517 43 H 6.712352 6.088909 7.445593 14.694866 6.974688 44 H 3.258277 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953058 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538475 7.736457 48 H 6.078365 6.931865 4.176265 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205949 4.782507 4.812233 3.912268 4.669650 18 C 6.666154 4.379553 4.264953 3.667700 4.343322 19 C 10.368310 8.960329 8.921264 8.914422 9.256571 20 C 7.381182 5.359480 5.277399 4.930074 5.474198 21 C 8.374825 6.405205 6.524103 6.142547 6.763524 22 C 9.253536 7.483979 7.589957 7.340135 7.878862 23 C 9.250482 7.671632 7.622060 7.537871 7.927691 24 C 8.360661 6.825199 6.589765 6.593712 6.867655 25 C 7.383515 5.626582 5.334346 5.232067 5.558025 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384351 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871530 4.948571 5.669217 37 H 8.621372 6.561141 6.817617 6.309319 7.040841 38 H 10.093687 8.347094 8.552891 8.271611 8.857398 39 H 8.606949 7.280579 6.930186 7.069573 7.210348 40 H 6.829385 5.136006 4.615304 4.607074 4.786769 41 H 4.007829 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707806 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606904 11.482587 7.761152 32 H 6.761397 7.935454 7.048817 8.888709 7.142673 33 H 5.722140 7.618958 7.213457 11.283115 8.076525 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617505 9.866468 44 H 3.378939 5.135201 5.003145 9.874849 6.123347 45 H 2.552588 3.919493 3.531085 8.120788 4.475391 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480673 4.392888 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025012 7.915830 6.705351 27 C 8.696283 9.603538 9.356626 8.133942 7.049404 28 C 10.079067 10.986590 10.715479 9.471071 8.410978 29 C 10.840786 11.847958 11.703193 10.513520 9.372103 30 C 10.323627 11.430715 11.448784 10.353766 9.123391 31 C 8.969960 10.100847 10.180205 9.137467 7.875338 32 H 7.923983 8.372057 8.095481 7.325229 6.817638 33 H 9.097295 10.060776 10.115155 9.208470 8.151349 34 H 5.105030 5.998752 5.843248 4.725096 3.531858 35 H 6.800762 8.070042 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286504 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662396 7.387660 6.404434 42 H 11.918162 12.914327 12.740726 11.530518 10.411038 43 H 11.054336 12.213629 12.314749 11.265668 10.002671 44 H 7.090160 8.247367 8.557005 7.778494 6.542490 45 H 5.419009 6.518344 6.813477 6.092262 4.902040 46 H 6.434164 7.420870 7.299970 6.144544 4.914867 47 H 6.773742 7.929624 8.085242 7.122455 5.811283 48 H 7.826407 8.928558 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608477 6.429636 7.194210 7.206752 33 H 3.141588 3.656983 4.065566 4.061790 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594867 10.024135 9.209194 37 H 8.336222 9.142085 10.511771 11.159771 10.518184 38 H 10.051643 10.628420 12.013637 12.845585 12.382241 39 H 8.137889 8.171034 9.453978 10.588988 10.571214 40 H 5.884059 6.111594 7.450804 8.461086 8.304400 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651799 4.733615 5.439412 5.222376 47 H 4.004459 4.723488 5.636188 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012214 4.960221 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849494 8.739703 8.543082 5.218980 5.204583 37 H 9.141250 8.386704 9.278490 5.635012 6.814617 38 H 11.036387 9.131583 10.904482 7.023349 8.939197 39 H 9.432229 7.372430 9.479933 5.012383 8.078923 40 H 7.115635 6.447219 7.558650 2.743514 5.623992 41 H 3.368800 5.267283 4.217322 3.169807 4.519809 42 H 3.389592 7.975399 4.828798 6.929638 6.059533 43 H 2.135646 7.996785 4.100765 6.553034 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023850 46 H 4.246711 7.401176 6.238239 2.643508 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063951 7.871552 5.722859 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804677 10.087221 7.322782 5.421499 42 H 11.087156 12.242937 13.917233 11.564549 9.479896 43 H 9.721111 11.165612 13.133878 11.535415 9.225504 44 H 6.026062 7.104830 9.056883 8.291857 6.097295 45 H 4.824830 5.524797 7.339137 6.661950 4.586981 46 H 5.804355 6.869481 8.445809 6.372183 4.036747 47 H 5.371364 6.958471 8.858180 7.542248 5.155846 48 H 6.700586 8.106200 9.917874 8.081843 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057780 4.762344 4.402297 47 H 4.891830 6.871888 5.983858 4.906837 4.821750 48 H 3.550199 5.130731 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828992831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000018 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1362 733. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000069 0.000000202 -0.000000002 2 9 0.000000243 0.000000817 0.000000478 3 9 -0.000000018 0.000000748 0.000000109 4 8 -0.000000014 0.000000085 -0.000000092 5 7 0.000000260 0.000000032 0.000000492 6 7 0.000000392 -0.000000409 0.000000361 7 7 0.000000498 -0.000000134 0.000000738 8 7 -0.000000109 -0.000000144 -0.000000172 9 7 -0.000000389 -0.000001701 -0.000000849 10 6 0.000000473 -0.000000362 0.000000539 11 6 0.000000517 -0.000000004 0.000000656 12 6 0.000000288 0.000000120 0.000000351 13 6 0.000000078 0.000000358 0.000000134 14 6 -0.000000044 0.000000422 -0.000000016 15 6 -0.000000241 0.000000606 -0.000000199 16 6 -0.000000135 0.000000207 -0.000000107 17 6 -0.000000066 -0.000000128 -0.000000249 18 6 -0.000000183 -0.000000270 -0.000000113 19 6 -0.000000526 -0.000001374 -0.000000901 20 6 -0.000000215 -0.000000558 -0.000000380 21 6 -0.000000185 -0.000000784 -0.000000438 22 6 -0.000000143 -0.000001112 -0.000000554 23 6 -0.000000296 -0.000001165 -0.000000580 24 6 -0.000000377 -0.000000941 -0.000000574 25 6 -0.000000295 -0.000000657 -0.000000485 26 6 0.000000096 0.000000536 0.000000231 27 6 0.000000056 0.000000520 0.000000095 28 6 0.000000017 0.000000776 0.000000210 29 6 0.000000160 0.000001005 0.000000378 30 6 0.000000228 0.000001018 0.000000449 31 6 0.000000139 0.000000823 0.000000362 32 1 0.000000478 -0.000000621 0.000000533 33 1 0.000000511 0.000000301 0.000000766 34 1 -0.000000070 -0.000000096 -0.000000045 35 1 0.000000023 0.000000602 0.000000145 36 1 -0.000000084 -0.000000231 -0.000000214 37 1 -0.000000110 -0.000000730 -0.000000297 38 1 -0.000000222 -0.000001233 -0.000000537 39 1 -0.000000429 -0.000000985 -0.000000732 40 1 -0.000000318 -0.000000477 -0.000000516 41 1 -0.000000053 0.000000343 -0.000000006 42 1 0.000000162 0.000001182 0.000000437 43 1 0.000000283 0.000001209 0.000000603 44 1 0.000000329 0.000000285 0.000000495 45 1 0.000000224 -0.000000040 0.000000333 46 1 -0.000000314 0.000000453 -0.000000357 47 1 -0.000000325 0.000000692 -0.000000313 48 1 -0.000000222 0.000000814 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001701 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000029 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= -2.18D-11 DEPred=-3.56D-12 R= 6.13D+00 Trust test= 6.13D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.85271370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.238983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975532 6.693350 2 9 0 -1.999296 10.813149 2.800569 3 9 0 2.382601 9.366918 -0.039967 4 8 0 1.081471 8.427443 4.474812 5 7 0 1.112728 11.201106 5.092210 6 7 0 2.117576 10.929013 5.949306 7 7 0 2.699223 12.613275 4.557547 8 7 0 -0.488850 7.381083 6.490147 9 7 0 3.764183 4.213641 11.972959 10 6 0 3.042219 11.800590 5.588988 11 6 0 1.476780 12.202169 4.271326 12 6 0 -0.110676 10.433580 5.114465 13 6 0 -0.055619 9.193675 4.182002 14 6 0 -1.352211 8.341257 4.377537 15 6 0 -1.363537 7.116941 3.455189 16 6 0 -1.474795 7.893209 5.807156 17 6 0 -2.183720 7.277521 8.049443 18 6 0 -0.864190 7.032598 7.768889 19 6 0 2.979996 4.694083 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114979 6.362643 10.059542 22 6 0 0.815622 5.789162 10.909370 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268877 5.361892 9.013070 25 6 0 1.328587 5.934721 8.171803 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296069 9.724356 0.662987 29 6 0 0.330579 10.509360 0.053113 30 6 0 -0.787957 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996889 11.854822 6.094991 33 1 0 0.828059 12.596903 3.501728 34 1 0 0.904311 7.985724 5.327958 35 1 0 -2.211719 8.974566 4.140773 36 1 0 -2.733752 7.069967 8.956131 37 1 0 -1.028768 6.770055 10.479514 38 1 0 0.624103 5.737074 11.975687 39 1 0 3.197499 4.971192 8.610942 40 1 0 1.519666 5.988929 7.105918 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453414 10.828090 -0.975813 43 1 0 -1.575996 11.482673 0.371983 44 1 0 -0.940589 11.085156 4.835920 45 1 0 -0.253853 10.109006 6.146637 46 1 0 -0.481164 6.499088 3.637248 47 1 0 -2.256675 6.513194 3.635039 48 1 0 -1.363552 7.424951 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439568 3.884176 5.596076 2.841719 0.000000 6 N 5.924575 5.184265 6.195302 3.083099 1.348469 7 N 7.625228 5.329494 5.637040 4.488335 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371711 9 N 9.343262 12.684791 13.144406 9.009732 10.158719 10 C 7.206049 5.845272 6.167900 4.057591 2.080651 11 C 6.591852 4.021891 5.238932 3.800820 1.344810 12 C 4.083771 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712792 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345489 8.773194 4.072117 5.333786 19 C 8.183771 11.568646 12.244535 7.975553 9.159443 20 C 3.979953 7.629226 9.471604 4.749107 6.043870 21 C 4.695788 8.720684 10.828834 6.073228 7.042185 22 C 6.069738 9.945696 11.625135 6.959508 7.950897 23 C 6.759701 10.211071 11.205365 6.762098 7.992360 24 C 6.292597 9.302079 9.900033 5.603867 7.127850 25 C 4.977782 7.982733 8.962371 4.465700 6.104531 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146142 30 C 6.920197 2.342378 3.607361 4.795110 4.708991 31 C 5.599936 1.353007 4.065834 3.683852 3.679084 32 H 7.991431 6.920443 6.814199 4.782423 3.122707 33 H 6.776752 3.415749 5.039148 4.288999 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840439 37 H 4.419719 8.732396 11.359605 6.576967 7.296798 38 H 6.766781 10.808864 12.674543 7.981880 8.802082 39 H 7.118225 9.741436 9.737797 5.790580 7.452488 40 H 4.921524 7.361536 7.951046 3.614012 5.602446 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115124 43 H 7.361161 2.554501 4.507395 5.764526 5.439583 44 H 4.149048 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765770 2.721349 2.042557 46 H 4.205337 4.649288 5.472432 2.619522 5.173624 47 H 3.462978 4.387732 6.570563 3.938628 5.954221 48 H 4.608689 3.469748 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424529 0.000000 9 N 9.170165 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941735 0.000000 11 C 2.201628 1.321097 5.659482 11.329781 2.085210 12 C 2.430540 3.599550 3.369458 10.036987 3.469098 13 C 3.295078 4.407250 2.966599 10.004530 4.286283 14 C 4.605036 5.890386 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357368 6.774980 16 C 4.705469 6.423626 1.304161 8.888376 5.976507 17 C 6.020392 8.031609 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858757 6.538024 19 C 8.236731 10.379945 6.482612 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536824 8.789884 3.730627 4.829831 7.715245 22 C 7.260537 9.511158 4.874977 3.508204 8.330755 23 C 7.182152 9.390761 5.085882 2.591265 8.158191 24 C 6.356286 8.521704 4.248216 3.509324 7.333432 25 C 5.523128 7.716513 2.867579 4.831462 6.634447 26 C 4.024336 4.365369 4.423073 11.339429 4.652797 27 C 4.398177 4.471401 5.180076 11.507104 4.775494 28 C 5.483724 5.047998 6.529368 12.820882 5.623635 29 C 6.175319 5.506983 7.203679 13.910731 6.298110 30 C 5.915780 5.416889 6.684519 13.782175 6.205057 31 C 4.908994 4.866020 5.359353 12.562633 5.432098 32 H 2.100039 2.150098 6.347625 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243614 5.022894 1.912373 8.158646 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921492 3.349247 7.712523 8.190134 37 H 6.907908 9.116514 4.071845 5.633649 8.111502 38 H 8.093452 10.325554 5.833745 3.490123 9.132548 39 H 6.614088 8.664855 4.888202 3.492588 7.469738 40 H 5.108784 7.194964 2.520199 5.646024 6.196341 41 H 4.187991 4.537495 4.923208 10.699308 4.577852 42 H 7.122984 6.232866 8.277094 14.912506 7.123503 43 H 6.712343 6.088900 7.445593 14.694862 6.974677 44 H 3.258280 3.957382 4.081750 10.967676 4.116033 45 H 2.516948 4.185358 2.759490 9.211187 3.746534 46 H 5.632344 6.953064 2.986136 9.629657 6.658036 47 H 6.632448 7.913465 3.468440 10.538480 7.736456 48 H 6.078357 6.931867 4.176265 11.318948 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377464 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519205 1.503191 2.479258 17 C 7.205942 4.782501 4.812230 3.912268 4.669653 18 C 6.666150 4.379547 4.264950 3.667700 4.343325 19 C 10.368304 8.960319 8.921259 8.914421 9.256573 20 C 7.381177 5.359472 5.277396 4.930074 5.474201 21 C 8.374796 6.405180 6.524089 6.142543 6.763530 22 C 9.253510 7.483955 7.589945 7.340132 7.878868 23 C 9.250477 7.671622 7.622056 7.537870 7.927694 24 C 8.360679 6.825204 6.589770 6.593714 6.867654 25 C 7.383535 5.626591 5.334353 5.232069 5.558024 26 C 3.298781 2.514297 1.523581 2.534667 2.995185 27 C 3.717949 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654944 29 C 4.687505 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856942 3.581288 4.861187 5.902139 34 H 4.384359 2.658528 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621325 6.561102 6.817596 6.309312 7.040849 38 H 10.093647 8.347062 8.552873 8.271606 8.857406 39 H 8.606984 7.280594 6.930198 7.069577 7.210345 40 H 6.829430 5.136031 4.615323 4.607080 4.786762 41 H 4.007840 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063063 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707806 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959215 12.722951 9.089299 31 C 4.527306 6.851783 6.606902 11.482583 7.761149 32 H 6.761401 7.935458 7.048820 8.888707 7.142675 33 H 5.722139 7.618948 7.213451 11.283109 8.076518 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728279 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661643 13.617501 9.866465 44 H 3.378935 5.135191 5.003136 9.874837 6.123336 45 H 2.552588 3.919486 3.531077 8.120775 4.475380 46 H 2.763942 4.792924 4.183515 8.565968 5.078980 47 H 2.689585 4.480679 4.392893 9.428877 5.578477 48 H 3.434301 5.703897 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072267 9.025009 7.915836 6.705359 27 C 8.696273 9.603529 9.356625 8.133949 7.049413 28 C 10.079058 10.986581 10.715478 9.471079 8.410987 29 C 10.840775 11.847948 11.703191 10.513528 9.372112 30 C 10.323615 11.430704 11.448781 10.353773 9.123398 31 C 8.969947 10.100835 10.180201 9.137472 7.875345 32 H 7.923960 8.372033 8.095479 7.325254 6.817666 33 H 9.097266 10.060749 10.115149 9.208488 8.151368 34 H 5.105020 5.998743 5.843245 4.725102 3.531866 35 H 6.800757 8.070038 8.397786 7.540984 6.166331 36 H 2.928446 4.248961 5.272057 5.286499 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040576 8.662396 7.387669 6.404444 42 H 11.918152 12.914317 12.740724 11.530526 10.411046 43 H 11.054323 12.213617 12.314745 11.265673 10.002678 44 H 7.090133 8.247341 8.556993 7.778497 6.542496 45 H 5.418980 6.518318 6.813464 6.092266 4.902047 46 H 6.434172 7.420877 7.299973 6.144543 4.914865 47 H 6.773755 7.929636 8.085247 7.122453 5.811279 48 H 7.826411 8.928562 8.928060 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608463 6.429617 7.194192 7.206738 33 H 3.141602 3.657004 4.065588 4.061806 3.593029 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336201 9.142068 10.511753 11.159752 10.518163 38 H 10.051626 10.628406 12.013623 12.845569 12.382224 39 H 8.137902 8.171050 9.453993 10.589003 10.571227 40 H 5.884078 6.111614 7.450823 8.461104 8.304417 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636190 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012215 4.960232 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739707 8.543070 5.218980 5.204584 37 H 9.141229 8.386663 9.278441 5.634995 6.814608 38 H 11.036370 9.131545 10.904441 7.023336 8.939190 39 H 9.432241 7.372475 9.479968 5.012395 8.078927 40 H 7.115652 6.447271 7.558692 2.743537 5.623998 41 H 3.368800 5.267269 4.217345 3.169807 4.519809 42 H 3.389592 7.975379 4.828813 6.929638 6.059533 43 H 2.135645 7.996772 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682082 3.640362 2.559998 45 H 4.103361 4.595579 3.788893 2.553410 3.023853 46 H 4.246713 7.401172 6.238252 2.643507 3.062083 47 H 4.425518 8.584370 6.822381 3.876358 2.513193 48 H 3.063952 7.871546 5.722869 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804661 10.087208 7.322798 5.421521 42 H 11.087156 12.242918 13.917218 11.564564 9.479913 43 H 9.721109 11.165590 13.133860 11.535427 9.225520 44 H 6.026053 7.104789 9.056849 8.291871 6.097317 45 H 4.824823 5.524755 7.339102 6.661964 4.587006 46 H 5.804358 6.869491 8.445818 6.372178 4.036738 47 H 5.371370 6.958489 8.858197 7.542241 5.155832 48 H 6.700589 8.106205 9.917879 8.081842 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550199 5.130734 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831068526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2792 367. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 0.000000255 -0.000000069 2 9 0.000000268 0.000000810 0.000000492 3 9 -0.000000021 0.000000741 0.000000113 4 8 -0.000000056 0.000000087 0.000000042 5 7 0.000000515 -0.000000102 0.000000431 6 7 0.000000249 -0.000000271 0.000000482 7 7 0.000000555 -0.000000196 0.000000661 8 7 -0.000000100 -0.000000045 -0.000000169 9 7 -0.000000443 -0.000001696 -0.000000885 10 6 0.000000452 -0.000000408 0.000000538 11 6 0.000000426 0.000000169 0.000000663 12 6 0.000000185 0.000000148 0.000000382 13 6 0.000000030 0.000000187 0.000000132 14 6 -0.000000045 0.000000444 0.000000029 15 6 -0.000000244 0.000000611 -0.000000246 16 6 -0.000000141 0.000000190 -0.000000056 17 6 -0.000000125 -0.000000164 -0.000000094 18 6 -0.000000108 -0.000000256 -0.000000378 19 6 -0.000000342 -0.000001441 -0.000000740 20 6 -0.000000200 -0.000000579 -0.000000422 21 6 -0.000000179 -0.000000808 -0.000000311 22 6 -0.000000336 -0.000001053 -0.000000496 23 6 -0.000000295 -0.000001171 -0.000000695 24 6 -0.000000322 -0.000000923 -0.000000646 25 6 -0.000000287 -0.000000627 -0.000000525 26 6 0.000000073 0.000000555 0.000000203 27 6 -0.000000008 0.000000548 0.000000148 28 6 0.000000098 0.000000749 0.000000177 29 6 0.000000124 0.000001009 0.000000369 30 6 0.000000188 0.000001032 0.000000483 31 6 0.000000216 0.000000765 0.000000412 32 1 0.000000473 -0.000000625 0.000000540 33 1 0.000000525 0.000000284 0.000000749 34 1 -0.000000088 -0.000000008 -0.000000198 35 1 0.000000041 0.000000586 0.000000144 36 1 -0.000000163 -0.000000230 -0.000000183 37 1 -0.000000133 -0.000000767 -0.000000292 38 1 -0.000000238 -0.000001265 -0.000000523 39 1 -0.000000407 -0.000000972 -0.000000744 40 1 -0.000000296 -0.000000468 -0.000000488 41 1 -0.000000051 0.000000345 -0.000000013 42 1 0.000000161 0.000001188 0.000000415 43 1 0.000000288 0.000001210 0.000000590 44 1 0.000000344 0.000000297 0.000000535 45 1 0.000000254 -0.000000072 0.000000278 46 1 -0.000000326 0.000000446 -0.000000358 47 1 -0.000000309 0.000000702 -0.000000312 48 1 -0.000000226 0.000000790 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001696 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000026 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.14D-11 DEPred=-7.24D-12 R= 2.95D+00 Trust test= 2.95D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.41284443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.276894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112730 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949313 7 7 0 2.699233 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764181 4.213630 11.972956 10 6 0 3.042220 11.800594 5.588992 11 6 0 1.476790 12.202164 4.271314 12 6 0 -0.110676 10.433587 5.114462 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979995 4.694075 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362618 10.059540 22 6 0 0.815611 5.789133 10.909368 23 6 0 2.015263 5.284081 10.388635 24 6 0 2.268888 5.361912 9.013073 25 6 0 1.328598 5.934744 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724349 0.662984 29 6 0 0.330575 10.509351 0.053109 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854829 6.095001 33 1 0 0.828076 12.596891 3.501707 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028787 6.770010 10.479512 38 1 0 0.624083 5.737026 11.975682 39 1 0 3.197518 4.971230 8.610946 40 1 0 1.519685 5.988971 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575998 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481166 6.499091 3.637254 47 1 0 -2.256677 6.513198 3.635048 48 1 0 -1.363556 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841716 0.000000 6 N 5.924570 5.184268 6.195317 3.083104 1.348469 7 N 7.625228 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009735 10.158729 10 C 7.206046 5.845276 6.167913 4.057590 2.080651 11 C 6.591855 4.021895 5.238925 3.800811 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260117 17 C 1.713265 6.331302 9.521314 4.976122 5.916617 18 C 2.540814 6.345492 8.773194 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159452 20 C 3.979954 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720696 10.828841 6.073238 7.042209 22 C 6.069737 9.945707 11.625141 6.959517 7.950921 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900026 5.603862 7.127842 25 C 4.977783 7.982728 8.962363 4.465693 6.104519 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655432 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991426 6.920448 6.814218 4.782425 3.122707 33 H 6.776758 3.415752 5.039127 4.288985 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840443 37 H 4.419718 8.732415 11.359618 6.576982 7.296835 38 H 6.766781 10.808880 12.674554 7.981892 8.802115 39 H 7.118226 9.741427 9.737783 5.790569 7.452467 40 H 4.921526 7.361524 7.951030 3.613994 5.602416 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149052 2.310302 6.145747 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042557 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462975 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469747 4.877632 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170175 11.255063 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941743 0.000000 11 C 2.201628 1.321097 5.659482 11.329789 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966600 10.004535 4.286285 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020390 8.031612 2.305366 7.756216 7.336377 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236740 10.379950 6.482613 1.162374 9.093429 20 C 5.620833 7.858188 2.461103 5.390008 6.842567 21 C 6.536847 8.789909 3.730630 4.829831 7.715268 22 C 7.260559 9.511182 4.874979 3.508204 8.330777 23 C 7.182160 9.390766 5.085882 2.591265 8.158196 24 C 6.356277 8.521687 4.248215 3.509325 7.333417 25 C 5.523115 7.716493 2.867577 4.831462 6.634428 26 C 4.024344 4.365369 4.423074 11.339433 4.652803 27 C 4.398190 4.471400 5.180076 11.507107 4.775503 28 C 5.483738 5.047999 6.529368 12.820884 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298121 30 C 5.915789 5.416894 6.684520 13.782179 6.205067 31 C 4.909000 4.866024 5.359353 12.562637 5.432105 32 H 2.100039 2.150098 6.347622 9.643258 1.081838 33 H 3.230380 2.148552 6.153834 12.274438 3.145358 34 H 3.243618 5.022888 1.912373 8.158650 4.380865 35 H 5.082662 6.126277 3.320697 10.941708 6.139024 36 H 6.889745 8.921496 3.349247 7.712525 8.190133 37 H 6.907943 9.116555 4.071849 5.633648 8.111539 38 H 8.093484 10.325590 5.833748 3.490123 9.132583 39 H 6.614067 8.664822 4.888200 3.492589 7.469708 40 H 5.108752 7.194923 2.520195 5.646024 6.196302 41 H 4.188004 4.537491 4.923208 10.699310 4.577861 42 H 7.122996 6.232871 8.277094 14.912508 7.123515 43 H 6.712350 6.088907 7.445593 14.694866 6.974686 44 H 3.258278 3.957385 4.081755 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211199 3.746531 46 H 5.632349 6.953059 2.986135 9.629654 6.658038 47 H 6.632450 7.913463 3.468438 10.538475 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977374 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368312 8.960329 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474198 21 C 8.374821 6.405202 6.524101 6.142546 6.763525 22 C 9.253533 7.483976 7.589955 7.340135 7.878862 23 C 9.250483 7.671631 7.622060 7.537870 7.927691 24 C 8.360666 6.825202 6.589766 6.593712 6.867654 25 C 7.383520 5.626585 5.334347 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581281 4.861184 5.902132 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621365 6.561135 6.817614 6.309318 7.040842 38 H 10.093682 8.347089 8.552888 8.271610 8.857399 39 H 8.606957 7.280583 6.930189 7.069573 7.210347 40 H 6.829394 5.136011 4.615307 4.607075 4.786767 41 H 4.007831 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058688 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222800 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722954 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935454 7.048818 8.888712 7.142675 33 H 5.722140 7.618956 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267911 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661644 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874848 6.123345 45 H 2.552588 3.919491 3.531084 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356627 8.133943 7.049406 28 C 10.079066 10.986589 10.715479 9.471073 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123393 31 C 8.969958 10.100845 10.180204 9.137468 7.875340 32 H 7.923981 8.372055 8.095484 7.325237 6.817646 33 H 9.097292 10.060773 10.115156 9.208475 8.151353 34 H 5.105029 5.998751 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272059 5.286503 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054334 12.213627 12.314748 11.265669 10.002673 44 H 7.090156 8.247363 8.557004 7.778495 6.542492 45 H 5.419005 6.518341 6.813476 6.092264 4.902042 46 H 6.434165 7.420870 7.299969 6.144542 4.914866 47 H 6.773744 7.929625 8.085242 7.122454 5.811281 48 H 7.826407 8.928558 8.928057 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623590 5.608476 6.429634 7.194207 7.206750 33 H 3.141590 3.656985 4.065569 4.061792 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336218 9.142083 10.511768 11.159768 10.518180 38 H 10.051640 10.628418 12.013635 12.845583 12.382239 39 H 8.137891 8.171038 9.453981 10.588991 10.571217 40 H 5.884063 6.111597 7.450808 8.461090 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733615 5.439413 5.222377 47 H 4.004459 4.723489 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012215 4.960223 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739703 8.543080 5.218980 5.204583 37 H 9.141247 8.386698 9.278483 5.635009 6.814616 38 H 11.036384 9.131579 10.904477 7.023347 8.939196 39 H 9.432231 7.372442 9.479941 5.012386 8.078923 40 H 7.115638 6.447231 7.558658 2.743518 5.623993 41 H 3.368800 5.267282 4.217325 3.169807 4.519809 42 H 3.389592 7.975396 4.828799 6.929638 6.059533 43 H 2.135646 7.996783 4.100765 6.553034 4.571490 44 H 2.804012 5.153283 2.682089 3.640363 2.559999 45 H 4.103361 4.595575 3.788896 2.553411 3.023851 46 H 4.246711 7.401176 6.238241 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722860 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708446 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804674 10.087220 7.322785 5.421503 42 H 11.087156 12.242934 13.917231 11.564552 9.479899 43 H 9.721110 11.165608 13.133875 11.535417 9.225507 44 H 6.026060 7.104823 9.056878 8.291861 6.097300 45 H 4.824828 5.524791 7.339132 6.661954 4.586986 46 H 5.804355 6.869482 8.445810 6.372180 4.036744 47 H 5.371365 6.958474 8.858182 7.542245 5.155842 48 H 6.700587 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906836 4.821750 48 H 3.550199 5.130732 4.544280 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829004541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000023 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000183 0.000000044 2 9 0.000000231 0.000000820 0.000000482 3 9 -0.000000031 0.000000752 0.000000120 4 8 0.000000011 0.000000092 -0.000000127 5 7 0.000000184 0.000000043 0.000000467 6 7 0.000000447 -0.000000432 0.000000399 7 7 0.000000465 -0.000000162 0.000000758 8 7 -0.000000031 -0.000000183 -0.000000124 9 7 -0.000000434 -0.000001671 -0.000000891 10 6 0.000000476 -0.000000331 0.000000512 11 6 0.000000593 0.000000013 0.000000652 12 6 0.000000295 0.000000100 0.000000340 13 6 0.000000101 0.000000377 0.000000156 14 6 -0.000000031 0.000000412 -0.000000052 15 6 -0.000000240 0.000000602 -0.000000202 16 6 -0.000000198 0.000000237 -0.000000134 17 6 -0.000000036 -0.000000124 -0.000000272 18 6 -0.000000250 -0.000000272 -0.000000065 19 6 -0.000000295 -0.000001521 -0.000000692 20 6 -0.000000227 -0.000000551 -0.000000372 21 6 -0.000000195 -0.000000770 -0.000000517 22 6 -0.000000278 -0.000001052 -0.000000510 23 6 -0.000000387 -0.000001110 -0.000000643 24 6 -0.000000354 -0.000000929 -0.000000734 25 6 -0.000000350 -0.000000631 -0.000000480 26 6 0.000000094 0.000000529 0.000000243 27 6 0.000000087 0.000000511 0.000000068 28 6 0.000000005 0.000000786 0.000000197 29 6 0.000000162 0.000000997 0.000000395 30 6 0.000000250 0.000001012 0.000000428 31 6 0.000000110 0.000000851 0.000000340 32 1 0.000000464 -0.000000625 0.000000529 33 1 0.000000501 0.000000300 0.000000761 34 1 -0.000000086 -0.000000109 -0.000000015 35 1 0.000000011 0.000000611 0.000000147 36 1 -0.000000063 -0.000000222 -0.000000246 37 1 -0.000000090 -0.000000738 -0.000000294 38 1 -0.000000205 -0.000001247 -0.000000507 39 1 -0.000000396 -0.000001002 -0.000000718 40 1 -0.000000309 -0.000000481 -0.000000511 41 1 -0.000000052 0.000000340 0.000000003 42 1 0.000000160 0.000001179 0.000000445 43 1 0.000000283 0.000001208 0.000000607 44 1 0.000000318 0.000000291 0.000000489 45 1 0.000000220 -0.000000046 0.000000354 46 1 -0.000000307 0.000000453 -0.000000353 47 1 -0.000000332 0.000000692 -0.000000309 48 1 -0.000000221 0.000000820 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000035 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.68D-11 DEPred=-5.28D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.07718596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D30 0.92238 0.00000 0.00000 0.00000 0.00000 0.92239 D31 3.03908 0.00000 0.00000 0.00000 0.00000 3.03909 D32 -1.13062 0.00000 0.00000 0.00000 0.00000 -1.13062 D33 3.05158 0.00000 0.00000 0.00000 0.00000 3.05158 D34 -1.11491 0.00000 0.00000 0.00000 0.00000 -1.11490 D35 0.99857 0.00000 0.00000 0.00000 0.00000 0.99857 D36 -1.14310 0.00000 0.00000 0.00000 0.00000 -1.14310 D37 0.97360 -0.00000 0.00000 0.00000 0.00000 0.97361 D38 3.08708 0.00000 0.00000 0.00000 0.00000 3.08708 D39 -1.05210 0.00000 0.00000 0.00000 0.00000 -1.05210 D40 1.07622 0.00000 0.00000 0.00000 0.00000 1.07623 D41 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.03494 0.00000 0.00000 0.00000 0.00000 -1.03494 D44 1.02936 0.00000 0.00000 0.00000 0.00000 1.02936 D45 1.01390 0.00000 0.00000 0.00000 0.00000 1.01390 D46 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D47 -1.07667 -0.00000 0.00000 0.00000 0.00000 -1.07666 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0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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=-7.291751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975532 6.693349 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382602 9.366920 -0.039966 4 8 0 1.081472 8.427443 4.474812 5 7 0 1.112727 11.201107 5.092210 6 7 0 2.117577 10.929013 5.949305 7 7 0 2.699220 12.613277 4.557547 8 7 0 -0.488850 7.381082 6.490147 9 7 0 3.764182 4.213640 11.972959 10 6 0 3.042218 11.800592 5.588987 11 6 0 1.476777 12.202171 4.271326 12 6 0 -0.110677 10.433579 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352210 8.341256 4.377536 15 6 0 -1.363536 7.116940 3.455188 16 6 0 -1.474794 7.893208 5.807155 17 6 0 -2.183720 7.277521 8.049443 18 6 0 -0.864190 7.032598 7.768889 19 6 0 2.979996 4.694082 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114977 6.362648 10.059542 22 6 0 0.815624 5.789166 10.909371 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268875 5.361886 9.013069 25 6 0 1.328584 5.934716 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292710 1.975278 28 6 0 1.296069 9.724358 0.662988 29 6 0 0.330579 10.509361 0.053113 30 6 0 -0.787956 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996888 11.854824 6.094989 33 1 0 0.828055 12.596905 3.501730 34 1 0 0.904311 7.985724 5.327958 35 1 0 -2.211719 8.974565 4.140772 36 1 0 -2.733752 7.069968 8.956131 37 1 0 -1.028763 6.770064 10.479515 38 1 0 0.624106 5.737083 11.975688 39 1 0 3.197495 4.971182 8.610941 40 1 0 1.519661 5.988920 7.105917 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453414 10.828092 -0.975813 43 1 0 -1.575995 11.482673 0.371983 44 1 0 -0.940590 11.085154 4.835921 45 1 0 -0.253852 10.109005 6.146637 46 1 0 -0.481162 6.499087 3.637248 47 1 0 -2.256673 6.513193 3.635038 48 1 0 -1.363550 7.424950 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439567 3.884175 5.596076 2.841719 0.000000 6 N 5.924574 5.184265 6.195300 3.083098 1.348469 7 N 7.625226 5.329492 5.637040 4.488336 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371711 9 N 9.343262 12.684791 13.144407 9.009732 10.158721 10 C 7.206049 5.845270 6.167898 4.057591 2.080651 11 C 6.591850 4.021890 5.238933 3.800822 1.344810 12 C 4.083769 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976122 5.916613 18 C 2.540814 6.345489 8.773195 4.072117 5.333786 19 C 8.183771 11.568646 12.244536 7.975554 9.159444 20 C 3.979953 7.629225 9.471605 4.749107 6.043870 21 C 4.695789 8.720683 10.828833 6.073227 7.042182 22 C 6.069738 9.945695 11.625134 6.959507 7.950895 23 C 6.759701 10.211071 11.205365 6.762098 7.992361 24 C 6.292597 9.302080 9.900034 5.603869 7.127854 25 C 4.977782 7.982734 8.962373 4.465702 6.104536 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920196 2.342378 3.607361 4.795110 4.708990 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991431 6.920442 6.814196 4.782423 3.122707 33 H 6.776749 3.415747 5.039151 4.289001 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840437 37 H 4.419719 8.732392 11.359602 6.576964 7.296792 38 H 6.766782 10.808862 12.674541 7.981878 8.802078 39 H 7.118224 9.741438 9.737800 5.790583 7.452495 40 H 4.921523 7.361539 7.951050 3.614017 5.602455 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439582 44 H 4.149046 2.310303 6.145748 3.358953 2.072496 45 H 3.492321 3.839084 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472433 2.619522 5.173624 47 H 3.462979 4.387733 6.570563 3.938628 5.954221 48 H 4.608690 3.469748 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424531 0.000000 9 N 9.170167 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329784 2.085210 12 C 2.430540 3.599550 3.369458 10.036987 3.469098 13 C 3.295078 4.407251 2.966599 10.004531 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357367 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031608 2.305366 7.756216 7.336378 18 C 5.232960 7.358980 1.377499 6.858757 6.538025 19 C 8.236733 10.379948 6.482612 1.162374 9.093426 20 C 5.620830 7.858186 2.461103 5.390008 6.842567 21 C 6.536822 8.789882 3.730627 4.829831 7.715243 22 C 7.260535 9.511157 4.874977 3.508204 8.330753 23 C 7.182154 9.390764 5.085882 2.591265 8.158194 24 C 6.356292 8.521710 4.248216 3.509325 7.333439 25 C 5.523134 7.716519 2.867579 4.831462 6.634454 26 C 4.024335 4.365369 4.423073 11.339429 4.652796 27 C 4.398175 4.471402 5.180076 11.507104 4.775493 28 C 5.483723 5.047998 6.529369 12.820883 5.623633 29 C 6.175317 5.506982 7.203679 13.910732 6.298108 30 C 5.915779 5.416887 6.684519 13.782175 6.205055 31 C 4.908993 4.866019 5.359353 12.562633 5.432096 32 H 2.100039 2.150098 6.347627 9.643256 1.081838 33 H 3.230380 2.148552 6.153835 12.274433 3.145358 34 H 3.243615 5.022896 1.912373 8.158647 4.380868 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889747 8.921491 3.349247 7.712523 8.190134 37 H 6.907903 9.116507 4.071844 5.633649 8.111496 38 H 8.093448 10.325549 5.833745 3.490123 9.132544 39 H 6.614097 8.664865 4.888203 3.492588 7.469749 40 H 5.108794 7.194974 2.520200 5.646024 6.196352 41 H 4.187989 4.537496 4.923209 10.699308 4.577851 42 H 7.122982 6.232865 8.277094 14.912506 7.123500 43 H 6.712341 6.088898 7.445593 14.694862 6.974675 44 H 3.258280 3.957382 4.081750 10.967676 4.116033 45 H 2.516948 4.185358 2.759490 9.211186 3.746534 46 H 5.632343 6.953064 2.986135 9.629657 6.658036 47 H 6.632448 7.913465 3.468440 10.538480 7.736456 48 H 6.078357 6.931867 4.176264 11.318948 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782500 4.812230 3.912268 4.669653 18 C 6.666150 4.379546 4.264950 3.667700 4.343325 19 C 10.368307 8.960319 8.921259 8.914421 9.256573 20 C 7.381178 5.359471 5.277395 4.930074 5.474200 21 C 8.374793 6.405176 6.524087 6.142542 6.763530 22 C 9.253507 7.483952 7.589943 7.340132 7.878868 23 C 9.250478 7.671621 7.622056 7.537870 7.927693 24 C 8.360684 6.825207 6.589771 6.593714 6.867653 25 C 7.383541 5.626593 5.334355 5.232069 5.558022 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384360 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740453 5.871527 4.948571 5.669221 37 H 8.621318 6.561096 6.817593 6.309311 7.040849 38 H 10.093642 8.347057 8.552871 8.271606 8.857406 39 H 8.606993 7.280598 6.930201 7.069577 7.210344 40 H 6.829438 5.136037 4.615326 4.607080 4.786760 41 H 4.007842 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348917 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707806 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722951 9.089298 31 C 4.527306 6.851782 6.606902 11.482583 7.761149 32 H 6.761402 7.935459 7.048822 8.888711 7.142677 33 H 5.722139 7.618945 7.213450 11.283111 8.076519 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826110 2.738008 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774737 8.661642 13.617501 9.866465 44 H 3.378934 5.135189 5.003135 9.874836 6.123335 45 H 2.552588 3.919485 3.531076 8.120774 4.475379 46 H 2.763942 4.792925 4.183515 8.565967 5.078979 47 H 2.689585 4.480680 4.392893 9.428876 5.578477 48 H 3.434301 5.703897 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031552 9.072266 9.025009 7.915838 6.705360 27 C 8.696271 9.603528 9.356625 8.133951 7.049415 28 C 10.079056 10.986579 10.715478 9.471080 8.410989 29 C 10.840774 11.847947 11.703191 10.513529 9.372113 30 C 10.323614 11.430702 11.448781 10.353774 9.123400 31 C 8.969945 10.100833 10.180201 9.137474 7.875347 32 H 7.923958 8.372032 8.095483 7.325262 6.817674 33 H 9.097262 10.060747 10.115151 9.208492 8.151373 34 H 5.105018 5.998742 5.843246 4.725103 3.531868 35 H 6.800756 8.070038 8.397786 7.540985 6.166331 36 H 2.928447 4.248961 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247967 9.040575 8.662396 7.387671 6.404446 42 H 11.918151 12.914316 12.740724 11.530527 10.411048 43 H 11.054322 12.213616 12.314745 11.265674 10.002679 44 H 7.090129 8.247338 8.556992 7.778498 6.542498 45 H 5.418976 6.518315 6.813463 6.092267 4.902050 46 H 6.434172 7.420877 7.299972 6.144541 4.914863 47 H 6.773757 7.929637 8.085247 7.122451 5.811277 48 H 7.826411 8.928562 8.928059 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623580 5.608461 6.429615 7.194189 7.206736 33 H 3.141603 3.657007 4.065590 4.061807 3.593029 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336198 9.142065 10.511751 11.159750 10.518160 38 H 10.051624 10.628404 12.013621 12.845567 12.382222 39 H 8.137905 8.171053 9.453996 10.589005 10.571230 40 H 5.884081 6.111617 7.450827 8.461107 8.304420 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012216 4.960234 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739708 8.543067 5.218980 5.204584 37 H 9.141226 8.386658 9.278434 5.634993 6.814607 38 H 11.036367 9.131541 10.904437 7.023334 8.939190 39 H 9.432244 7.372487 9.479975 5.012397 8.078928 40 H 7.115655 6.447283 7.558701 2.743541 5.623998 41 H 3.368800 5.267268 4.217348 3.169807 4.519809 42 H 3.389592 7.975376 4.828814 6.929638 6.059532 43 H 2.135645 7.996770 4.100766 6.553034 4.571490 44 H 2.804013 5.153284 2.682082 3.640361 2.559998 45 H 4.103362 4.595579 3.788892 2.553409 3.023854 46 H 4.246713 7.401172 6.238253 2.643506 3.062083 47 H 4.425518 8.584371 6.822381 3.876358 2.513193 48 H 3.063953 7.871545 5.722870 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305998 0.000000 38 H 4.708452 2.457146 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762718 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804658 10.087207 7.322801 5.421525 42 H 11.087156 12.242915 13.917216 11.564567 9.479916 43 H 9.721109 11.165587 13.133858 11.535429 9.225523 44 H 6.026050 7.104783 9.056844 8.291874 6.097321 45 H 4.824822 5.524748 7.339098 6.661967 4.587011 46 H 5.804358 6.869491 8.445819 6.372176 4.036735 47 H 5.371371 6.958492 8.858199 7.542238 5.155828 48 H 6.700590 8.106205 9.917880 8.081840 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821752 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830813961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000018 0.000000266 -0.000000095 2 9 0.000000277 0.000000809 0.000000485 3 9 -0.000000008 0.000000738 0.000000101 4 8 -0.000000074 0.000000088 0.000000061 5 7 0.000000537 -0.000000120 0.000000464 6 7 0.000000231 -0.000000237 0.000000445 7 7 0.000000602 -0.000000170 0.000000657 8 7 -0.000000185 0.000000004 -0.000000244 9 7 -0.000000453 -0.000001691 -0.000000894 10 6 0.000000437 -0.000000443 0.000000565 11 6 0.000000381 0.000000143 0.000000664 12 6 0.000000189 0.000000155 0.000000390 13 6 0.000000018 0.000000192 0.000000109 14 6 -0.000000067 0.000000448 0.000000057 15 6 -0.000000239 0.000000610 -0.000000244 16 6 -0.000000050 0.000000150 -0.000000017 17 6 -0.000000174 -0.000000161 -0.000000066 18 6 -0.000000048 -0.000000246 -0.000000453 19 6 -0.000000398 -0.000001407 -0.000000789 20 6 -0.000000178 -0.000000594 -0.000000400 21 6 -0.000000168 -0.000000820 -0.000000285 22 6 -0.000000273 -0.000001084 -0.000000507 23 6 -0.000000297 -0.000001169 -0.000000696 24 6 -0.000000329 -0.000000927 -0.000000584 25 6 -0.000000263 -0.000000638 -0.000000524 26 6 0.000000074 0.000000561 0.000000189 27 6 -0.000000045 0.000000557 0.000000181 28 6 0.000000111 0.000000735 0.000000190 29 6 0.000000119 0.000001018 0.000000353 30 6 0.000000168 0.000001036 0.000000501 31 6 0.000000250 0.000000735 0.000000437 32 1 0.000000479 -0.000000620 0.000000540 33 1 0.000000520 0.000000290 0.000000738 34 1 -0.000000071 -0.000000007 -0.000000211 35 1 0.000000050 0.000000575 0.000000146 36 1 -0.000000181 -0.000000237 -0.000000149 37 1 -0.000000147 -0.000000763 -0.000000289 38 1 -0.000000239 -0.000001266 -0.000000534 39 1 -0.000000418 -0.000000964 -0.000000739 40 1 -0.000000299 -0.000000464 -0.000000484 41 1 -0.000000052 0.000000347 -0.000000019 42 1 0.000000163 0.000001189 0.000000405 43 1 0.000000286 0.000001213 0.000000586 44 1 0.000000351 0.000000294 0.000000541 45 1 0.000000261 -0.000000060 0.000000257 46 1 -0.000000337 0.000000449 -0.000000363 47 1 -0.000000305 0.000000701 -0.000000315 48 1 -0.000000226 0.000000785 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001691 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000033 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 2.50D-11 DEPred=-7.29D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.00767987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 -0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 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0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.366183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975541 6.693355 2 9 0 -1.999297 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112730 11.201110 5.092206 6 7 0 2.117571 10.929025 5.949314 7 7 0 2.699233 12.613269 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764181 4.213629 11.972956 10 6 0 3.042219 11.800595 5.588993 11 6 0 1.476791 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183718 7.277527 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979995 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362618 10.059540 22 6 0 0.815611 5.789134 10.909368 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268888 5.361912 9.013073 25 6 0 1.328598 5.934744 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724349 0.662984 29 6 0 0.330575 10.509351 0.053109 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996885 11.854831 6.095003 33 1 0 0.828077 12.596890 3.501706 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069974 8.956135 37 1 0 -1.028787 6.770011 10.479512 38 1 0 0.624083 5.737026 11.975682 39 1 0 3.197517 4.971229 8.610946 40 1 0 1.519685 5.988970 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481165 6.499091 3.637254 47 1 0 -2.256676 6.513198 3.635048 48 1 0 -1.363555 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841716 0.000000 6 N 5.924569 5.184268 6.195319 3.083104 1.348469 7 N 7.625227 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009736 10.158730 10 C 7.206045 5.845276 6.167914 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800810 1.344810 12 C 4.083771 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260117 17 C 1.713265 6.331302 9.521314 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159453 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720696 10.828841 6.073237 7.042209 22 C 6.069737 9.945707 11.625141 6.959517 7.950921 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900025 5.603862 7.127842 25 C 4.977783 7.982728 8.962363 4.465693 6.104520 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991425 6.920448 6.814219 4.782425 3.122707 33 H 6.776758 3.415753 5.039126 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732415 11.359618 6.576982 7.296835 38 H 6.766781 10.808880 12.674553 7.981892 8.802115 39 H 7.118226 9.741428 9.737784 5.790569 7.452468 40 H 4.921526 7.361525 7.951030 3.613994 5.602417 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149051 2.310303 6.145748 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170176 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966600 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020389 8.031611 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236741 10.379951 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390008 6.842567 21 C 6.536846 8.789909 3.730630 4.829831 7.715268 22 C 7.260559 9.511182 4.874979 3.508204 8.330777 23 C 7.182161 9.390766 5.085883 2.591265 8.158196 24 C 6.356278 8.521687 4.248215 3.509325 7.333418 25 C 5.523115 7.716494 2.867577 4.831462 6.634429 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180075 11.507107 4.775504 28 C 5.483739 5.047999 6.529368 12.820884 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298122 30 C 5.915790 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243619 5.022888 1.912373 8.158650 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921495 3.349247 7.712525 8.190132 37 H 6.907942 9.116554 4.071849 5.633648 8.111538 38 H 8.093483 10.325590 5.833748 3.490123 9.132582 39 H 6.614068 8.664823 4.888200 3.492589 7.469709 40 H 5.108753 7.194924 2.520195 5.646024 6.196303 41 H 4.188005 4.537491 4.923208 10.699310 4.577861 42 H 7.122997 6.232871 8.277093 14.912509 7.123516 43 H 6.712350 6.088907 7.445593 14.694866 6.974687 44 H 3.258277 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986134 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538474 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368312 8.960330 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474198 21 C 8.374821 6.405202 6.524101 6.142546 6.763525 22 C 9.253533 7.483976 7.589955 7.340135 7.878862 23 C 9.250484 7.671632 7.622060 7.537870 7.927690 24 C 8.360667 6.825202 6.589766 6.593712 6.867654 25 C 7.383520 5.626585 5.334348 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626286 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124997 5.740459 5.871529 4.948571 5.669218 37 H 8.621365 6.561134 6.817614 6.309318 7.040842 38 H 10.093682 8.347089 8.552888 8.271610 8.857399 39 H 8.606958 7.280584 6.930190 7.069573 7.210346 40 H 6.829395 5.136012 4.615308 4.607075 4.786766 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935453 7.048818 8.888713 7.142675 33 H 5.722139 7.618956 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773228 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183018 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617505 9.866468 44 H 3.378938 5.135198 5.003144 9.874849 6.123346 45 H 2.552588 3.919491 3.531084 8.120787 4.475390 46 H 2.763942 4.792922 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703895 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031563 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356626 8.133944 7.049406 28 C 10.079066 10.986588 10.715479 9.471073 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323625 11.430714 11.448784 10.353768 9.123393 31 C 8.969958 10.100845 10.180205 9.137468 7.875340 32 H 7.923980 8.372054 8.095484 7.325237 6.817647 33 H 9.097292 10.060773 10.115156 9.208475 8.151354 34 H 5.105028 5.998751 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272059 5.286503 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054334 12.213627 12.314749 11.265669 10.002673 44 H 7.090156 8.247363 8.557004 7.778496 6.542493 45 H 5.419005 6.518341 6.813476 6.092265 4.902043 46 H 6.434164 7.420870 7.299969 6.144542 4.914865 47 H 6.773744 7.929625 8.085241 7.122453 5.811281 48 H 7.826407 8.928558 8.928057 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608477 6.429635 7.194208 7.206751 33 H 3.141589 3.656984 4.065568 4.061791 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336218 9.142082 10.511768 11.159768 10.518180 38 H 10.051640 10.628418 12.013635 12.845583 12.382239 39 H 8.137892 8.171038 9.453981 10.588991 10.571217 40 H 5.884063 6.111598 7.450808 8.461090 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733615 5.439413 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012216 4.960222 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739702 8.543080 5.218980 5.204583 37 H 9.141247 8.386697 9.278483 5.635009 6.814616 38 H 11.036384 9.131578 10.904477 7.023347 8.939196 39 H 9.432232 7.372444 9.479941 5.012386 8.078923 40 H 7.115638 6.447232 7.558659 2.743519 5.623993 41 H 3.368800 5.267283 4.217324 3.169807 4.519809 42 H 3.389592 7.975397 4.828799 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023851 46 H 4.246711 7.401176 6.238241 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708447 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804674 10.087219 7.322785 5.421504 42 H 11.087156 12.242933 13.917231 11.564552 9.479899 43 H 9.721110 11.165608 13.133875 11.535417 9.225507 44 H 6.026059 7.104823 9.056878 8.291862 6.097301 45 H 4.824828 5.524790 7.339132 6.661954 4.586987 46 H 5.804355 6.869482 8.445809 6.372180 4.036744 47 H 5.371365 6.958474 8.858182 7.542245 5.155842 48 H 6.700587 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828988758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2250 199. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000083 0.000000186 0.000000031 2 9 0.000000231 0.000000820 0.000000476 3 9 -0.000000020 0.000000750 0.000000110 4 8 -0.000000003 0.000000085 -0.000000114 5 7 0.000000193 0.000000029 0.000000524 6 7 0.000000439 -0.000000421 0.000000343 7 7 0.000000508 -0.000000126 0.000000764 8 7 -0.000000101 -0.000000138 -0.000000199 9 7 -0.000000390 -0.000001695 -0.000000853 10 6 0.000000458 -0.000000356 0.000000531 11 6 0.000000558 -0.000000023 0.000000646 12 6 0.000000308 0.000000101 0.000000343 13 6 0.000000104 0.000000390 0.000000139 14 6 -0.000000051 0.000000407 -0.000000022 15 6 -0.000000237 0.000000607 -0.000000197 16 6 -0.000000109 0.000000209 -0.000000107 17 6 -0.000000092 -0.000000109 -0.000000253 18 6 -0.000000227 -0.000000273 -0.000000095 19 6 -0.000000565 -0.000001360 -0.000000937 20 6 -0.000000221 -0.000000560 -0.000000362 21 6 -0.000000195 -0.000000783 -0.000000426 22 6 -0.000000086 -0.000001135 -0.000000568 23 6 -0.000000295 -0.000001165 -0.000000547 24 6 -0.000000378 -0.000000947 -0.000000538 25 6 -0.000000266 -0.000000670 -0.000000496 26 6 0.000000102 0.000000531 0.000000231 27 6 0.000000067 0.000000516 0.000000082 28 6 0.000000000 0.000000783 0.000000213 29 6 0.000000162 0.000001003 0.000000382 30 6 0.000000237 0.000001014 0.000000441 31 6 0.000000131 0.000000839 0.000000347 32 1 0.000000466 -0.000000621 0.000000524 33 1 0.000000497 0.000000310 0.000000753 34 1 -0.000000078 -0.000000105 -0.000000020 35 1 0.000000018 0.000000606 0.000000145 36 1 -0.000000062 -0.000000230 -0.000000230 37 1 -0.000000106 -0.000000721 -0.000000303 38 1 -0.000000222 -0.000001228 -0.000000546 39 1 -0.000000436 -0.000000986 -0.000000730 40 1 -0.000000327 -0.000000476 -0.000000527 41 1 -0.000000051 0.000000342 -0.000000003 42 1 0.000000162 0.000001179 0.000000443 43 1 0.000000282 0.000001209 0.000000604 44 1 0.000000325 0.000000286 0.000000487 45 1 0.000000215 -0.000000034 0.000000349 46 1 -0.000000312 0.000000455 -0.000000357 47 1 -0.000000330 0.000000690 -0.000000313 48 1 -0.000000222 0.000000816 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001695 RMS 0.000000509 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 0.000000037 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= 1.91D-11 DEPred=-7.37D-12 R=-2.59D+00 Trust test=-2.59D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.84061718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.083619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975531 6.693349 2 9 0 -1.999296 10.813147 2.800569 3 9 0 2.382604 9.366923 -0.039965 4 8 0 1.081472 8.427442 4.474811 5 7 0 1.112725 11.201106 5.092211 6 7 0 2.117576 10.929011 5.949304 7 7 0 2.699217 12.613279 4.557550 8 7 0 -0.488851 7.381081 6.490146 9 7 0 3.764182 4.213641 11.972959 10 6 0 3.042217 11.800591 5.588987 11 6 0 1.476774 12.202173 4.271329 12 6 0 -0.110677 10.433577 5.114466 13 6 0 -0.055619 9.193673 4.182002 14 6 0 -1.352210 8.341255 4.377535 15 6 0 -1.363535 7.116939 3.455187 16 6 0 -1.474794 7.893206 5.807154 17 6 0 -2.183720 7.277521 8.049442 18 6 0 -0.864190 7.032597 7.768888 19 6 0 2.979996 4.694083 11.262085 20 6 0 0.123379 6.438856 8.679760 21 6 0 -0.114973 6.362655 10.059543 22 6 0 0.815628 5.789174 10.909372 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268872 5.361879 9.013068 25 6 0 1.328581 5.934709 8.171801 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292711 1.975279 28 6 0 1.296071 9.724359 0.662989 29 6 0 0.330581 10.509363 0.053114 30 6 0 -0.787956 10.870535 0.796549 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996887 11.854823 6.094989 33 1 0 0.828051 12.596908 3.501734 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974563 4.140771 36 1 0 -2.733752 7.069968 8.956130 37 1 0 -1.028757 6.770077 10.479516 38 1 0 0.624113 5.737096 11.975690 39 1 0 3.197489 4.971170 8.610939 40 1 0 1.519656 5.988908 7.105915 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453416 10.828094 -0.975812 43 1 0 -1.575995 11.482674 0.371984 44 1 0 -0.940591 11.085153 4.835921 45 1 0 -0.253853 10.109003 6.146637 46 1 0 -0.481161 6.499086 3.637247 47 1 0 -2.256672 6.513191 3.635036 48 1 0 -1.363549 7.424949 2.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439566 3.884175 5.596075 2.841720 0.000000 6 N 5.924574 5.184264 6.195297 3.083097 1.348469 7 N 7.625225 5.329492 5.637040 4.488338 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371711 9 N 9.343261 12.684790 13.144406 9.009732 10.158719 10 C 7.206048 5.845270 6.167896 4.057591 2.080651 11 C 6.591849 4.021889 5.238934 3.800824 1.344810 12 C 4.083768 3.010826 5.824291 2.419702 1.444406 13 C 4.031163 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595720 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521315 4.976121 5.916611 18 C 2.540814 6.345488 8.773194 4.072117 5.333785 19 C 8.183771 11.568645 12.244535 7.975553 9.159443 20 C 3.979953 7.629225 9.471605 4.749107 6.043868 21 C 4.695789 8.720680 10.828831 6.073224 7.042175 22 C 6.069738 9.945692 11.625132 6.959504 7.950889 23 C 6.759701 10.211070 11.205365 6.762098 7.992359 24 C 6.292597 9.302082 9.900036 5.603871 7.127858 25 C 4.977781 7.982736 8.962375 4.465704 6.104540 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672516 29 C 7.833790 3.615124 2.350454 4.944658 5.146140 30 C 6.920196 2.342378 3.607361 4.795110 4.708989 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991431 6.920442 6.814193 4.782423 3.122707 33 H 6.776747 3.415747 5.039154 4.289003 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241668 10.601077 6.039941 6.840436 37 H 4.419720 8.732387 11.359599 6.576960 7.296781 38 H 6.766782 10.808858 12.674537 7.981874 8.802069 39 H 7.118224 9.741441 9.737804 5.790587 7.452502 40 H 4.921523 7.361543 7.951054 3.614023 5.602464 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439581 44 H 4.149044 2.310304 6.145748 3.358953 2.072496 45 H 3.492320 3.839084 6.765770 2.721349 2.042557 46 H 4.205339 4.649289 5.472434 2.619522 5.173624 47 H 3.462981 4.387733 6.570564 3.938627 5.954221 48 H 4.608691 3.469749 4.877634 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424531 0.000000 9 N 9.170165 11.255059 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941737 0.000000 11 C 2.201628 1.321097 5.659483 11.329782 2.085210 12 C 2.430540 3.599550 3.369458 10.036985 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475973 10.045154 5.722378 15 C 5.733293 6.923216 3.169514 10.357367 6.774980 16 C 4.705470 6.423626 1.304161 8.888375 5.976508 17 C 6.020391 8.031607 2.305366 7.756215 7.336377 18 C 5.232959 7.358979 1.377499 6.858757 6.538024 19 C 8.236731 10.379947 6.482612 1.162374 9.093425 20 C 5.620829 7.858185 2.461103 5.390008 6.842566 21 C 6.536815 8.789875 3.730626 4.829831 7.715236 22 C 7.260529 9.511150 4.874976 3.508204 8.330746 23 C 7.182152 9.390763 5.085882 2.591264 8.158192 24 C 6.356296 8.521716 4.248217 3.509324 7.333444 25 C 5.523139 7.716525 2.867580 4.831462 6.634460 26 C 4.024333 4.365369 4.423073 11.339428 4.652795 27 C 4.398173 4.471402 5.180076 11.507104 4.775491 28 C 5.483720 5.047998 6.529369 12.820882 5.623631 29 C 6.175315 5.506981 7.203679 13.910731 6.298106 30 C 5.915777 5.416886 6.684519 13.782174 6.205054 31 C 4.908991 4.866018 5.359352 12.562632 5.432095 32 H 2.100039 2.150098 6.347627 9.643254 1.081838 33 H 3.230380 2.148552 6.153835 12.274432 3.145358 34 H 3.243614 5.022897 1.912373 8.158646 4.380868 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921489 3.349247 7.712522 8.190132 37 H 6.907892 9.116495 4.071842 5.633649 8.111484 38 H 8.093438 10.325539 5.833744 3.490123 9.132534 39 H 6.614105 8.664876 4.888203 3.492588 7.469759 40 H 5.108804 7.194986 2.520201 5.646024 6.196364 41 H 4.187987 4.537497 4.923209 10.699308 4.577850 42 H 7.122980 6.232864 8.277094 14.912505 7.123498 43 H 6.712340 6.088897 7.445592 14.694861 6.974674 44 H 3.258280 3.957381 4.081749 10.967674 4.116033 45 H 2.516949 4.185358 2.759489 9.211184 3.746535 46 H 5.632342 6.953066 2.986135 9.629657 6.658036 47 H 6.632447 7.913466 3.468440 10.538480 7.736456 48 H 6.078356 6.931868 4.176264 11.318948 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205938 4.782498 4.812229 3.912268 4.669654 18 C 6.666149 4.379544 4.264949 3.667700 4.343325 19 C 10.368305 8.960317 8.921258 8.914420 9.256573 20 C 7.381177 5.359469 5.277395 4.930073 5.474201 21 C 8.374786 6.405171 6.524084 6.142542 6.763532 22 C 9.253501 7.483947 7.589941 7.340131 7.878869 23 C 9.250477 7.671620 7.622055 7.537869 7.927693 24 C 8.360689 6.825209 6.589773 6.593715 6.867652 25 C 7.383546 5.626596 5.334357 5.232070 5.558022 26 C 3.298783 2.514297 1.523581 2.534667 2.995186 27 C 3.717952 3.581827 2.532475 3.619809 3.661772 28 C 4.380906 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121826 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581291 4.861188 5.902142 34 H 4.384362 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124987 5.740451 5.871527 4.948572 5.669222 37 H 8.621307 6.561087 6.817588 6.309310 7.040851 38 H 10.093632 8.347050 8.552867 8.271605 8.857408 39 H 8.607001 7.280603 6.930204 7.069578 7.210342 40 H 6.829449 5.136044 4.615331 4.607082 4.786758 41 H 4.007844 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058691 43 H 5.004195 5.073351 4.697584 5.095394 5.348918 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063066 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862250 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942047 3.762360 2.451474 2.423657 25 C 4.157666 3.762230 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757685 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123174 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546844 12.902632 9.541016 30 C 5.868765 8.213548 7.959215 12.722950 9.089298 31 C 4.527306 6.851782 6.606902 11.482582 7.761149 32 H 6.761402 7.935458 7.048821 8.888710 7.142676 33 H 5.722139 7.618943 7.213449 11.283110 8.076517 34 H 2.428648 4.176597 3.161358 7.096282 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826109 2.738009 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406809 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033083 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774737 8.661642 13.617500 9.866465 44 H 3.378933 5.135187 5.003133 9.874834 6.123333 45 H 2.552587 3.919483 3.531074 8.120772 4.475377 46 H 2.763942 4.792925 4.183516 8.565967 5.078980 47 H 2.689586 4.480681 4.392894 9.428877 5.578477 48 H 3.434301 5.703898 5.399619 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031549 9.072263 9.025008 7.915840 6.705363 27 C 8.696269 9.603525 9.356625 8.133953 7.049417 28 C 10.079054 10.986577 10.715478 9.471082 8.410991 29 C 10.840771 11.847945 11.703191 10.513531 9.372115 30 C 10.323611 11.430700 11.448780 10.353776 9.123402 31 C 8.969942 10.100831 10.180200 9.137475 7.875349 32 H 7.923951 8.372025 8.095482 7.325268 6.817680 33 H 9.097256 10.060741 10.115150 9.208497 8.151378 34 H 5.105016 5.998740 5.843245 4.725105 3.531871 35 H 6.800755 8.070037 8.397786 7.540985 6.166332 36 H 2.928448 4.248962 5.272057 5.286497 4.290284 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247965 9.040573 8.662396 7.387673 6.404449 42 H 11.918148 12.914314 12.740724 11.530529 10.411050 43 H 11.054319 12.213613 12.314744 11.265676 10.002681 44 H 7.090123 8.247333 8.556990 7.778500 6.542500 45 H 5.418970 6.518309 6.813462 6.092270 4.902053 46 H 6.434173 7.420878 7.299972 6.144540 4.914862 47 H 6.773760 7.929640 8.085247 7.122450 5.811275 48 H 7.826412 8.928563 8.928059 7.816281 6.534849 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623579 5.608459 6.429612 7.194187 7.206734 33 H 3.141606 3.657010 4.065594 4.061810 3.593031 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336194 9.142061 10.511747 11.159745 10.518155 38 H 10.051620 10.628400 12.013617 12.845564 12.382218 39 H 8.137908 8.171056 9.454000 10.589009 10.571233 40 H 5.884086 6.111622 7.450831 8.461112 8.304424 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957637 5.403757 48 H 2.662979 3.187355 3.924480 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471018 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012216 4.960236 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739707 8.543064 5.218979 5.204584 37 H 9.141221 8.386646 9.278423 5.634989 6.814606 38 H 11.036363 9.131530 10.904427 7.023331 8.939189 39 H 9.432247 7.372498 9.479984 5.012400 8.078929 40 H 7.115659 6.447295 7.558711 2.743547 5.624000 41 H 3.368800 5.267265 4.217352 3.169807 4.519809 42 H 3.389592 7.975373 4.828817 6.929638 6.059532 43 H 2.135645 7.996768 4.100767 6.553034 4.571490 44 H 2.804013 5.153285 2.682080 3.640361 2.559998 45 H 4.103362 4.595579 3.788892 2.553409 3.023854 46 H 4.246714 7.401171 6.238256 2.643506 3.062083 47 H 4.425519 8.584370 6.822382 3.876358 2.513193 48 H 3.063953 7.871544 5.722872 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306002 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301089 4.958710 4.304702 0.000000 40 H 4.762716 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804654 10.087203 7.322805 5.421530 42 H 11.087156 12.242911 13.917212 11.564570 9.479921 43 H 9.721108 11.165583 13.133854 11.535433 9.225527 44 H 6.026048 7.104774 9.056837 8.291879 6.097327 45 H 4.824820 5.524739 7.339090 6.661972 4.587018 46 H 5.804359 6.869493 8.445821 6.372174 4.036732 47 H 5.371373 6.958496 8.858202 7.542235 5.155824 48 H 6.700591 8.106206 9.917881 8.081839 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871891 5.983861 4.906835 4.821752 48 H 3.550199 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831458692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000032 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3142 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 565. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000024 0.000000271 -0.000000098 2 9 0.000000275 0.000000809 0.000000491 3 9 -0.000000018 0.000000739 0.000000110 4 8 -0.000000071 0.000000090 0.000000064 5 7 0.000000578 -0.000000109 0.000000429 6 7 0.000000202 -0.000000237 0.000000469 7 7 0.000000572 -0.000000185 0.000000633 8 7 -0.000000135 -0.000000033 -0.000000165 9 7 -0.000000446 -0.000001698 -0.000000886 10 6 0.000000459 -0.000000441 0.000000571 11 6 0.000000368 0.000000159 0.000000669 12 6 0.000000184 0.000000170 0.000000389 13 6 0.000000020 0.000000167 0.000000124 14 6 -0.000000055 0.000000451 0.000000043 15 6 -0.000000244 0.000000612 -0.000000248 16 6 -0.000000121 0.000000178 -0.000000044 17 6 -0.000000124 -0.000000174 -0.000000074 18 6 -0.000000054 -0.000000255 -0.000000421 19 6 -0.000000318 -0.000001451 -0.000000718 20 6 -0.000000196 -0.000000582 -0.000000423 21 6 -0.000000183 -0.000000807 -0.000000314 22 6 -0.000000372 -0.000001042 -0.000000485 23 6 -0.000000286 -0.000001176 -0.000000707 24 6 -0.000000320 -0.000000915 -0.000000673 25 6 -0.000000300 -0.000000619 -0.000000528 26 6 0.000000071 0.000000558 0.000000196 27 6 -0.000000030 0.000000554 0.000000167 28 6 0.000000113 0.000000740 0.000000178 29 6 0.000000119 0.000001012 0.000000362 30 6 0.000000175 0.000001035 0.000000494 31 6 0.000000235 0.000000745 0.000000427 32 1 0.000000483 -0.000000621 0.000000543 33 1 0.000000535 0.000000281 0.000000749 34 1 -0.000000079 -0.000000001 -0.000000222 35 1 0.000000046 0.000000580 0.000000144 36 1 -0.000000178 -0.000000232 -0.000000167 37 1 -0.000000138 -0.000000774 -0.000000290 38 1 -0.000000242 -0.000001271 -0.000000517 39 1 -0.000000401 -0.000000968 -0.000000745 40 1 -0.000000293 -0.000000464 -0.000000477 41 1 -0.000000052 0.000000345 -0.000000017 42 1 0.000000161 0.000001188 0.000000409 43 1 0.000000288 0.000001211 0.000000588 44 1 0.000000348 0.000000294 0.000000544 45 1 0.000000259 -0.000000071 0.000000261 46 1 -0.000000330 0.000000446 -0.000000359 47 1 -0.000000305 0.000000703 -0.000000313 48 1 -0.000000227 0.000000786 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000036 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= -6.14D-11 DEPred=-1.08D-11 R= 5.67D+00 Trust test= 5.67D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.79969887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.076868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975542 6.693355 2 9 0 -1.999297 10.813149 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427450 4.474814 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117570 10.929026 5.949314 7 7 0 2.699233 12.613269 4.557539 8 7 0 -0.488849 7.381089 6.490151 9 7 0 3.764180 4.213628 11.972956 10 6 0 3.042219 11.800596 5.588993 11 6 0 1.476790 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363538 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183718 7.277528 8.049447 18 6 0 -0.864188 7.032602 7.768892 19 6 0 2.979995 4.694073 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114988 6.362619 10.059541 22 6 0 0.815612 5.789134 10.909368 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268887 5.361910 9.013072 25 6 0 1.328597 5.934743 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724349 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438700 2.107757 32 1 0 3.996884 11.854832 6.095003 33 1 0 0.828077 12.596890 3.501705 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974570 4.140776 36 1 0 -2.733751 7.069975 8.956135 37 1 0 -1.028786 6.770012 10.479513 38 1 0 0.624084 5.737027 11.975682 39 1 0 3.197516 4.971227 8.610945 40 1 0 1.519684 5.988969 7.105924 41 1 0 1.957302 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481164 6.499091 3.637255 47 1 0 -2.256676 6.513197 3.635048 48 1 0 -1.363554 7.424951 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636072 4.240967 4.791533 0.000000 5 N 5.439567 3.884177 5.596079 2.841715 0.000000 6 N 5.924568 5.184268 6.195319 3.083105 1.348469 7 N 7.625227 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684797 13.144407 9.009736 10.158731 10 C 7.206044 5.845276 6.167914 4.057590 2.080651 11 C 6.591854 4.021895 5.238924 3.800810 1.344810 12 C 4.083770 3.010824 5.824292 2.419701 1.444407 13 C 4.031163 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916616 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975557 9.159454 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720696 10.828841 6.073237 7.042209 22 C 6.069737 9.945707 11.625141 6.959517 7.950921 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292599 9.302077 9.900026 5.603862 7.127844 25 C 4.977783 7.982729 8.962363 4.465693 6.104521 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587693 4.076046 1.342557 4.032127 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599935 1.353007 4.065834 3.683851 3.679086 32 H 7.991424 6.920448 6.814220 4.782425 3.122707 33 H 6.776758 3.415753 5.039125 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840441 37 H 4.419718 8.732414 11.359617 6.576982 7.296834 38 H 6.766780 10.808880 12.674553 7.981892 8.802115 39 H 7.118226 9.741428 9.737784 5.790570 7.452470 40 H 4.921526 7.361525 7.951031 3.613995 5.602419 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867517 4.503007 2.594725 5.988896 6.115128 43 H 7.361160 2.554501 4.507395 5.764526 5.439586 44 H 4.149050 2.310302 6.145748 3.358953 2.072497 45 H 3.492321 3.839081 6.765771 2.721348 2.042556 46 H 4.205336 4.649288 5.472429 2.619524 5.173623 47 H 3.462977 4.387732 6.570560 3.938629 5.954220 48 H 4.608689 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424528 0.000000 9 N 9.170177 11.255065 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941745 0.000000 11 C 2.201628 1.321097 5.659482 11.329791 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774983 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020389 8.031611 2.305366 7.756216 7.336375 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236742 10.379952 6.482613 1.162374 9.093431 20 C 5.620833 7.858188 2.461103 5.390008 6.842568 21 C 6.536846 8.789908 3.730630 4.829831 7.715267 22 C 7.260559 9.511182 4.874979 3.508204 8.330777 23 C 7.182162 9.390767 5.085883 2.591265 8.158197 24 C 6.356280 8.521689 4.248215 3.509325 7.333419 25 C 5.523117 7.716495 2.867577 4.831462 6.634430 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180076 11.507107 4.775505 28 C 5.483740 5.047999 6.529368 12.820885 5.623648 29 C 6.175332 5.506987 7.203679 13.910734 6.298122 30 C 5.915790 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347623 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243619 5.022888 1.912373 8.158651 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889743 8.921494 3.349247 7.712525 8.190131 37 H 6.907941 9.116553 4.071849 5.633648 8.111537 38 H 8.093483 10.325589 5.833748 3.490123 9.132582 39 H 6.614071 8.664825 4.888200 3.492589 7.469712 40 H 5.108755 7.194926 2.520195 5.646024 6.196306 41 H 4.188006 4.537491 4.923208 10.699310 4.577862 42 H 7.122998 6.232871 8.277093 14.912509 7.123516 43 H 6.712351 6.088907 7.445593 14.694867 6.974687 44 H 3.258277 3.957385 4.081756 10.967689 4.116032 45 H 2.516942 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986134 9.629652 6.658038 47 H 6.632450 7.913463 3.468437 10.538473 7.736457 48 H 6.078365 6.931866 4.176264 11.318945 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782505 4.812232 3.912268 4.669651 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368313 8.960330 8.921264 8.914421 9.256569 20 C 7.381183 5.359480 5.277399 4.930074 5.474197 21 C 8.374821 6.405202 6.524101 6.142546 6.763524 22 C 9.253534 7.483976 7.589955 7.340135 7.878862 23 C 9.250484 7.671632 7.622061 7.537870 7.927690 24 C 8.360668 6.825203 6.589767 6.593712 6.867653 25 C 7.383521 5.626586 5.334348 5.232067 5.558023 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211919 6.626286 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066786 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124997 5.740458 5.871529 4.948571 5.669218 37 H 8.621364 6.561134 6.817613 6.309318 7.040842 38 H 10.093682 8.347089 8.552888 8.271610 8.857398 39 H 8.606960 7.280585 6.930190 7.069573 7.210345 40 H 6.829396 5.136013 4.615309 4.607075 4.786765 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058688 43 H 5.004200 5.073351 4.697584 5.095393 5.348916 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935453 7.048818 8.888714 7.142675 33 H 5.722139 7.618956 7.213456 11.283117 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183018 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617505 9.866468 44 H 3.378938 5.135198 5.003144 9.874849 6.123346 45 H 2.552588 3.919491 3.531084 8.120788 4.475390 46 H 2.763942 4.792922 4.183512 8.565963 5.078975 47 H 2.689584 4.480674 4.392888 9.428870 5.578471 48 H 3.434301 5.703895 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031563 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356627 8.133944 7.049406 28 C 10.079066 10.986588 10.715479 9.471073 8.410981 29 C 10.840784 11.847957 11.703193 10.513523 9.372106 30 C 10.323625 11.430714 11.448784 10.353769 9.123393 31 C 8.969958 10.100845 10.180205 9.137469 7.875340 32 H 7.923980 8.372054 8.095485 7.325239 6.817648 33 H 9.097292 10.060774 10.115157 9.208476 8.151355 34 H 5.105028 5.998751 5.843249 4.725099 3.531861 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248959 5.272059 5.286503 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387663 6.404437 42 H 11.918161 12.914326 12.740726 11.530520 10.411040 43 H 11.054334 12.213627 12.314749 11.265670 10.002673 44 H 7.090156 8.247363 8.557005 7.778497 6.542493 45 H 5.419005 6.518341 6.813477 6.092266 4.902044 46 H 6.434164 7.420869 7.299968 6.144541 4.914865 47 H 6.773743 7.929624 8.085240 7.122452 5.811280 48 H 7.826407 8.928558 8.928056 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429636 7.194209 7.206751 33 H 3.141589 3.656984 4.065567 4.061791 3.593020 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336218 9.142082 10.511768 11.159768 10.518180 38 H 10.051640 10.628418 12.013635 12.845582 12.382238 39 H 8.137892 8.171038 9.453982 10.588992 10.571217 40 H 5.884064 6.111598 7.450808 8.461090 8.304404 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439413 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012216 4.960222 0.000000 35 H 2.828393 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739701 8.543080 5.218980 5.204583 37 H 9.141247 8.386696 9.278483 5.635009 6.814616 38 H 11.036384 9.131577 10.904477 7.023347 8.939196 39 H 9.432232 7.372446 9.479943 5.012387 8.078924 40 H 7.115639 6.447234 7.558660 2.743520 5.623993 41 H 3.368800 5.267284 4.217324 3.169807 4.519809 42 H 3.389592 7.975398 4.828798 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595574 3.788897 2.553411 3.023851 46 H 4.246712 7.401176 6.238240 2.643506 3.062083 47 H 4.425517 8.584372 6.822374 3.876356 2.513193 48 H 3.063951 7.871553 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708447 2.457144 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804674 10.087219 7.322786 5.421504 42 H 11.087156 12.242933 13.917230 11.564553 9.479899 43 H 9.721110 11.165608 13.133875 11.535418 9.225508 44 H 6.026059 7.104823 9.056878 8.291863 6.097302 45 H 4.824827 5.524790 7.339132 6.661956 4.586988 46 H 5.804356 6.869482 8.445809 6.372179 4.036743 47 H 5.371366 6.958474 8.858182 7.542243 5.155840 48 H 6.700587 8.106200 9.917874 8.081841 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130732 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828991346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000032 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000084 0.000000160 0.000000088 2 9 0.000000216 0.000000823 0.000000484 3 9 -0.000000036 0.000000755 0.000000124 4 8 0.000000027 0.000000092 -0.000000165 5 7 0.000000087 0.000000056 0.000000475 6 7 0.000000524 -0.000000477 0.000000416 7 7 0.000000438 -0.000000181 0.000000797 8 7 0.000000003 -0.000000199 -0.000000126 9 7 -0.000000446 -0.000001657 -0.000000905 10 6 0.000000463 -0.000000291 0.000000471 11 6 0.000000678 0.000000026 0.000000633 12 6 0.000000305 0.000000068 0.000000329 13 6 0.000000123 0.000000407 0.000000170 14 6 -0.000000022 0.000000403 -0.000000072 15 6 -0.000000241 0.000000600 -0.000000197 16 6 -0.000000205 0.000000251 -0.000000154 17 6 -0.000000032 -0.000000107 -0.000000307 18 6 -0.000000322 -0.000000279 0.000000002 19 6 -0.000000252 -0.000001558 -0.000000654 20 6 -0.000000238 -0.000000546 -0.000000358 21 6 -0.000000199 -0.000000765 -0.000000535 22 6 -0.000000268 -0.000001051 -0.000000515 23 6 -0.000000426 -0.000001087 -0.000000638 24 6 -0.000000354 -0.000000931 -0.000000754 25 6 -0.000000341 -0.000000639 -0.000000481 26 6 0.000000097 0.000000526 0.000000255 27 6 0.000000120 0.000000501 0.000000039 28 6 -0.000000019 0.000000798 0.000000196 29 6 0.000000169 0.000000992 0.000000405 30 6 0.000000271 0.000001006 0.000000409 31 6 0.000000085 0.000000878 0.000000315 32 1 0.000000450 -0.000000629 0.000000524 33 1 0.000000487 0.000000302 0.000000759 34 1 -0.000000096 -0.000000123 0.000000023 35 1 0.000000003 0.000000620 0.000000147 36 1 -0.000000035 -0.000000220 -0.000000268 37 1 -0.000000081 -0.000000731 -0.000000296 38 1 -0.000000196 -0.000001243 -0.000000506 39 1 -0.000000393 -0.000001010 -0.000000713 40 1 -0.000000314 -0.000000483 -0.000000522 41 1 -0.000000051 0.000000338 0.000000008 42 1 0.000000160 0.000001176 0.000000455 43 1 0.000000282 0.000001206 0.000000612 44 1 0.000000312 0.000000294 0.000000473 45 1 0.000000210 -0.000000042 0.000000381 46 1 -0.000000301 0.000000454 -0.000000350 47 1 -0.000000337 0.000000690 -0.000000307 48 1 -0.000000221 0.000000825 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001657 RMS 0.000000512 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 0.000000048 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= 9.55D-12 DEPred=-1.08D-11 R=-8.87D-01 Trust test=-8.87D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.88189548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 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3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.363717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975532 6.693348 2 9 0 -1.999296 10.813146 2.800569 3 9 0 2.382605 9.366924 -0.039965 4 8 0 1.081472 8.427442 4.474812 5 7 0 1.112724 11.201106 5.092211 6 7 0 2.117577 10.929012 5.949303 7 7 0 2.699214 12.613282 4.557550 8 7 0 -0.488850 7.381080 6.490145 9 7 0 3.764181 4.213639 11.972959 10 6 0 3.042216 11.800593 5.588986 11 6 0 1.476771 12.202174 4.271330 12 6 0 -0.110678 10.433577 5.114466 13 6 0 -0.055619 9.193673 4.182002 14 6 0 -1.352209 8.341254 4.377535 15 6 0 -1.363533 7.116938 3.455187 16 6 0 -1.474794 7.893205 5.807154 17 6 0 -2.183720 7.277522 8.049442 18 6 0 -0.864190 7.032597 7.768888 19 6 0 2.979995 4.694081 11.262085 20 6 0 0.123379 6.438855 8.679760 21 6 0 -0.114971 6.362659 10.059543 22 6 0 0.815629 5.789178 10.909372 23 6 0 2.015262 5.284085 10.388635 24 6 0 2.268869 5.361874 9.013067 25 6 0 1.328579 5.934704 8.171800 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182927 9.292711 1.975279 28 6 0 1.296072 9.724361 0.662989 29 6 0 0.330581 10.509364 0.053115 30 6 0 -0.787955 10.870535 0.796549 31 6 0 -0.899099 10.438702 2.107760 32 1 0 3.996887 11.854826 6.094986 33 1 0 0.828047 12.596910 3.501736 34 1 0 0.904311 7.985722 5.327958 35 1 0 -2.211718 8.974562 4.140770 36 1 0 -2.733751 7.069969 8.956131 37 1 0 -1.028753 6.770086 10.479517 38 1 0 0.624116 5.737104 11.975691 39 1 0 3.197485 4.971161 8.610938 40 1 0 1.519652 5.988899 7.105913 41 1 0 1.957307 8.680206 2.419939 42 1 0 0.453417 10.828095 -0.975811 43 1 0 -1.575994 11.482674 0.371984 44 1 0 -0.940592 11.085151 4.835922 45 1 0 -0.253853 10.109002 6.146638 46 1 0 -0.481160 6.499085 3.637247 47 1 0 -2.256671 6.513190 3.635036 48 1 0 -1.363547 7.424948 2.406744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709837 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439565 3.884174 5.596075 2.841720 0.000000 6 N 5.924574 5.184264 6.195295 3.083097 1.348469 7 N 7.625224 5.329490 5.637040 4.488339 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371712 9 N 9.343262 12.684790 13.144407 9.009732 10.158721 10 C 7.206048 5.845269 6.167894 4.057592 2.080651 11 C 6.591847 4.021888 5.238935 3.800825 1.344810 12 C 4.083766 3.010826 5.824291 2.419702 1.444406 13 C 4.031163 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712794 3.807188 5.595720 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931731 4.260118 17 C 1.713265 6.331297 9.521315 4.976121 5.916610 18 C 2.540814 6.345488 8.773195 4.072117 5.333785 19 C 8.183771 11.568645 12.244536 7.975553 9.159444 20 C 3.979953 7.629224 9.471605 4.749107 6.043869 21 C 4.695789 8.720678 10.828830 6.073222 7.042172 22 C 6.069738 9.945691 11.625131 6.959503 7.950887 23 C 6.759701 10.211070 11.205365 6.762098 7.992360 24 C 6.292596 9.302083 9.900038 5.603872 7.127862 25 C 4.977781 7.982737 8.962377 4.465706 6.104544 26 C 5.259927 2.372855 3.623704 2.356658 3.012483 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146139 30 C 6.920195 2.342378 3.607361 4.795110 4.708989 31 C 5.599934 1.353007 4.065834 3.683852 3.679082 32 H 7.991431 6.920440 6.814190 4.782423 3.122707 33 H 6.776745 3.415745 5.039157 4.289005 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241667 10.601077 6.039941 6.840434 37 H 4.419720 8.732384 11.359596 6.576957 7.296776 38 H 6.766782 10.808856 12.674536 7.981872 8.802065 39 H 7.118224 9.741443 9.737807 5.790589 7.452508 40 H 4.921522 7.361545 7.951058 3.614026 5.602472 41 H 6.555861 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115122 43 H 7.361159 2.554501 4.507395 5.764526 5.439580 44 H 4.149042 2.310304 6.145748 3.358953 2.072496 45 H 3.492319 3.839085 6.765770 2.721349 2.042557 46 H 4.205339 4.649289 5.472434 2.619521 5.173624 47 H 3.462982 4.387733 6.570564 3.938627 5.954221 48 H 4.608692 3.469749 4.877634 3.355594 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435515 6.424533 0.000000 9 N 9.170167 11.255063 7.627726 0.000000 10 C 1.320773 1.357193 5.728230 9.941741 0.000000 11 C 2.201628 1.321097 5.659484 11.329785 2.085210 12 C 2.430540 3.599550 3.369458 10.036985 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722379 15 C 5.733293 6.923216 3.169513 10.357366 6.774980 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031606 2.305366 7.756216 7.336377 18 C 5.232960 7.358980 1.377499 6.858757 6.538025 19 C 8.236734 10.379950 6.482612 1.162374 9.093428 20 C 5.620830 7.858186 2.461103 5.390008 6.842568 21 C 6.536813 8.789872 3.730626 4.829831 7.715234 22 C 7.260527 9.511148 4.874976 3.508204 8.330746 23 C 7.182154 9.390766 5.085882 2.591265 8.158195 24 C 6.356301 8.521722 4.248217 3.509325 7.333451 25 C 5.523145 7.716531 2.867580 4.831462 6.634466 26 C 4.024332 4.365368 4.423073 11.339429 4.652794 27 C 4.398171 4.471402 5.180076 11.507104 4.775490 28 C 5.483718 5.047997 6.529369 12.820882 5.623629 29 C 6.175313 5.506980 7.203679 13.910731 6.298103 30 C 5.915776 5.416885 6.684519 13.782175 6.205052 31 C 4.908990 4.866017 5.359353 12.562633 5.432094 32 H 2.100039 2.150098 6.347629 9.643259 1.081838 33 H 3.230380 2.148552 6.153836 12.274434 3.145358 34 H 3.243615 5.022899 1.912374 8.158646 4.380869 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889747 8.921488 3.349247 7.712522 8.190132 37 H 6.907887 9.116489 4.071842 5.633650 8.111479 38 H 8.093435 10.325535 5.833743 3.490123 9.132531 39 H 6.614113 8.664886 4.888204 3.492588 7.469769 40 H 5.108813 7.194996 2.520202 5.646025 6.196375 41 H 4.187985 4.537498 4.923209 10.699308 4.577849 42 H 7.122978 6.232862 8.277094 14.912506 7.123496 43 H 6.712339 6.088895 7.445593 14.694861 6.974672 44 H 3.258281 3.957381 4.081748 10.967674 4.116033 45 H 2.516949 4.185358 2.759489 9.211184 3.746535 46 H 5.632342 6.953066 2.986135 9.629656 6.658036 47 H 6.632447 7.913466 3.468440 10.538480 7.736456 48 H 6.078355 6.931868 4.176264 11.318947 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881586 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965487 2.519205 1.503191 2.479258 17 C 7.205937 4.782496 4.812229 3.912268 4.669655 18 C 6.666149 4.379544 4.264949 3.667700 4.343325 19 C 10.368307 8.960317 8.921259 8.914420 9.256572 20 C 7.381177 5.359469 5.277395 4.930073 5.474201 21 C 8.374783 6.405168 6.524083 6.142541 6.763532 22 C 9.253499 7.483945 7.589939 7.340131 7.878869 23 C 9.250479 7.671620 7.622055 7.537869 7.927693 24 C 8.360694 6.825211 6.589774 6.593715 6.867651 25 C 7.383551 5.626598 5.334358 5.232070 5.558020 26 C 3.298783 2.514297 1.523581 2.534667 2.995186 27 C 3.717952 3.581827 2.532475 3.619810 3.661773 28 C 4.380906 4.722031 3.806855 4.766993 4.654946 29 C 4.687505 5.081115 4.350621 5.121826 5.094377 30 C 4.356185 4.392499 3.848308 4.420306 4.635638 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581292 4.861188 5.902143 34 H 4.384363 2.658528 1.921933 2.474185 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124985 5.740449 5.871526 4.948572 5.669223 37 H 8.621301 6.561082 6.817585 6.309309 7.040852 38 H 10.093629 8.347047 8.552865 8.271604 8.857408 39 H 8.607009 7.280607 6.930207 7.069578 7.210341 40 H 6.829458 5.136048 4.615334 4.607082 4.786756 41 H 4.007845 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058691 43 H 5.004194 5.073351 4.697584 5.095394 5.348918 44 H 2.722159 1.091281 2.188260 2.812209 4.222798 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063067 4.218963 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862250 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719587 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942046 3.762360 2.451475 2.423657 25 C 4.157666 3.762230 2.485144 3.717012 1.401678 26 C 3.860751 6.240825 5.750403 10.284731 6.757685 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123174 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983750 8.546844 12.902632 9.541016 30 C 5.868765 8.213548 7.959214 12.722951 9.089298 31 C 4.527305 6.851781 6.606901 11.482583 7.761149 32 H 6.761404 7.935459 7.048823 8.888714 7.142679 33 H 5.722138 7.618941 7.213448 11.283111 8.076517 34 H 2.428648 4.176597 3.161358 7.096283 3.773226 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214994 6.603724 2.939026 37 H 4.826109 2.738010 2.728278 4.581733 2.162463 38 H 6.863312 5.066780 4.646563 2.673443 3.406810 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774736 8.661642 13.617501 9.866464 44 H 3.378932 5.135185 5.003131 9.874834 6.123332 45 H 2.552587 3.919481 3.531073 8.120772 4.475376 46 H 2.763942 4.792926 4.183516 8.565966 5.078979 47 H 2.689586 4.480682 4.392895 9.428876 5.578477 48 H 3.434301 5.703899 5.399619 10.234307 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031547 9.072262 9.025008 7.915841 6.705364 27 C 8.696268 9.603524 9.356625 8.133954 7.049419 28 C 10.079053 10.986576 10.715478 9.471084 8.410993 29 C 10.840770 11.847943 11.703191 10.513532 9.372117 30 C 10.323609 11.430699 11.448780 10.353777 9.123403 31 C 8.969941 10.100829 10.180200 9.137476 7.875350 32 H 7.923950 8.372025 8.095486 7.325276 6.817688 33 H 9.097252 10.060738 10.115151 9.208501 8.151382 34 H 5.105014 5.998738 5.843245 4.725106 3.531872 35 H 6.800755 8.070036 8.397786 7.540985 6.166332 36 H 2.928449 4.248962 5.272056 5.286496 4.290283 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247964 9.040572 8.662396 7.387674 6.404450 42 H 11.918147 12.914313 12.740724 11.530530 10.411051 43 H 11.054317 12.213612 12.314744 11.265677 10.002682 44 H 7.090120 8.247330 8.556990 7.778502 6.542502 45 H 5.418967 6.518306 6.813461 6.092271 4.902055 46 H 6.434174 7.420878 7.299971 6.144538 4.914860 47 H 6.773761 7.929640 8.085247 7.122448 5.811273 48 H 7.826412 8.928563 8.928058 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623578 5.608457 6.429609 7.194184 7.206731 33 H 3.141607 3.657013 4.065596 4.061811 3.593031 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336191 9.142058 10.511744 11.159743 10.518153 38 H 10.051618 10.628398 12.013616 12.845562 12.382216 39 H 8.137910 8.171059 9.454003 10.589011 10.571235 40 H 5.884089 6.111625 7.450834 8.461115 8.304426 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982235 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439418 5.222381 47 H 4.004460 4.723491 5.636192 5.957637 5.403757 48 H 2.662979 3.187355 3.924481 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471017 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012217 4.960238 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849490 8.739708 8.543062 5.218979 5.204584 37 H 9.141218 8.386641 9.278417 5.634987 6.814605 38 H 11.036362 9.131527 10.904423 7.023329 8.939188 39 H 9.432249 7.372510 9.479991 5.012403 8.078929 40 H 7.115661 6.447307 7.558718 2.743551 5.624000 41 H 3.368800 5.267264 4.217355 3.169807 4.519809 42 H 3.389592 7.975370 4.828818 6.929639 6.059532 43 H 2.135645 7.996765 4.100766 6.553034 4.571489 44 H 2.804013 5.153285 2.682080 3.640361 2.559997 45 H 4.103362 4.595580 3.788891 2.553409 3.023855 46 H 4.246714 7.401171 6.238257 2.643505 3.062083 47 H 4.425519 8.584370 6.822383 3.876357 2.513193 48 H 3.063954 7.871543 5.722873 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306004 0.000000 38 H 4.708455 2.457146 0.000000 39 H 6.301088 4.958710 4.304702 0.000000 40 H 4.762715 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804652 10.087202 7.322808 5.421533 42 H 11.087155 12.242908 13.917210 11.564573 9.479923 43 H 9.721108 11.165580 13.133852 11.535435 9.225529 44 H 6.026046 7.104768 9.056833 8.291882 6.097331 45 H 4.824818 5.524733 7.339086 6.661975 4.587022 46 H 5.804360 6.869494 8.445821 6.372172 4.036729 47 H 5.371374 6.958498 8.858204 7.542232 5.155820 48 H 6.700592 8.106207 9.917881 8.081837 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490737 6.394847 6.057785 4.762342 4.402295 47 H 4.891832 6.871891 5.983861 4.906834 4.821752 48 H 3.550199 5.130736 4.544284 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831136224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000035 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2137 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3148 1517. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000022 0.000000287 -0.000000130 2 9 0.000000288 0.000000807 0.000000485 3 9 -0.000000003 0.000000734 0.000000097 4 8 -0.000000092 0.000000088 0.000000094 5 7 0.000000621 -0.000000143 0.000000458 6 7 0.000000163 -0.000000191 0.000000433 7 7 0.000000633 -0.000000161 0.000000626 8 7 -0.000000220 0.000000025 -0.000000245 9 7 -0.000000452 -0.000001697 -0.000000890 10 6 0.000000447 -0.000000476 0.000000595 11 6 0.000000307 0.000000142 0.000000679 12 6 0.000000180 0.000000185 0.000000401 13 6 -0.000000000 0.000000159 0.000000099 14 6 -0.000000074 0.000000460 0.000000073 15 6 -0.000000239 0.000000610 -0.000000249 16 6 -0.000000026 0.000000131 0.000000005 17 6 -0.000000181 -0.000000175 -0.000000036 18 6 0.000000017 -0.000000241 -0.000000521 19 6 -0.000000401 -0.000001395 -0.000000792 20 6 -0.000000166 -0.000000601 -0.000000404 21 6 -0.000000164 -0.000000824 -0.000000279 22 6 -0.000000300 -0.000001078 -0.000000497 23 6 -0.000000280 -0.000001178 -0.000000712 24 6 -0.000000325 -0.000000922 -0.000000588 25 6 -0.000000277 -0.000000628 -0.000000522 26 6 0.000000069 0.000000566 0.000000178 27 6 -0.000000076 0.000000567 0.000000208 28 6 0.000000134 0.000000723 0.000000191 29 6 0.000000112 0.000001023 0.000000344 30 6 0.000000151 0.000001041 0.000000517 31 6 0.000000279 0.000000706 0.000000460 32 1 0.000000490 -0.000000618 0.000000544 33 1 0.000000529 0.000000288 0.000000736 34 1 -0.000000061 0.000000007 -0.000000248 35 1 0.000000056 0.000000567 0.000000146 36 1 -0.000000207 -0.000000239 -0.000000128 37 1 -0.000000154 -0.000000772 -0.000000285 38 1 -0.000000243 -0.000001273 -0.000000531 39 1 -0.000000415 -0.000000959 -0.000000741 40 1 -0.000000294 -0.000000461 -0.000000471 41 1 -0.000000053 0.000000348 -0.000000024 42 1 0.000000163 0.000001191 0.000000396 43 1 0.000000286 0.000001214 0.000000582 44 1 0.000000358 0.000000292 0.000000553 45 1 0.000000270 -0.000000062 0.000000232 46 1 -0.000000343 0.000000449 -0.000000365 47 1 -0.000000300 0.000000703 -0.000000316 48 1 -0.000000227 0.000000780 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000046 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= 3.09D-11 DEPred=-1.36D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.99707803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.478131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975543 6.693356 2 9 0 -1.999297 10.813150 2.800566 3 9 0 2.382596 9.366906 -0.039970 4 8 0 1.081472 8.427450 4.474815 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117569 10.929027 5.949315 7 7 0 2.699233 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764180 4.213627 11.972955 10 6 0 3.042218 11.800597 5.588994 11 6 0 1.476791 12.202163 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352210 8.341262 4.377541 15 6 0 -1.363538 7.116944 3.455195 16 6 0 -1.474793 7.893217 5.807160 17 6 0 -2.183718 7.277528 8.049448 18 6 0 -0.864188 7.032603 7.768892 19 6 0 2.979995 4.694072 11.262082 20 6 0 0.123380 6.438857 8.679763 21 6 0 -0.114989 6.362618 10.059540 22 6 0 0.815611 5.789132 10.909367 23 6 0 2.015263 5.284079 10.388634 24 6 0 2.268888 5.361911 9.013072 25 6 0 1.328598 5.934744 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724348 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870527 0.796543 31 6 0 -0.899101 10.438700 2.107756 32 1 0 3.996883 11.854833 6.095005 33 1 0 0.828079 12.596888 3.501703 34 1 0 0.904310 7.985732 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069977 8.956135 37 1 0 -1.028787 6.770010 10.479512 38 1 0 0.624083 5.737024 11.975682 39 1 0 3.197518 4.971229 8.610945 40 1 0 1.519685 5.988971 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828077 -0.975819 43 1 0 -1.575999 11.482665 0.371977 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481164 6.499091 3.637255 47 1 0 -2.256676 6.513197 3.635049 48 1 0 -1.363555 7.424951 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636072 4.240967 4.791532 0.000000 5 N 5.439567 3.884178 5.596079 2.841715 0.000000 6 N 5.924567 5.184268 6.195321 3.083105 1.348469 7 N 7.625226 5.329500 5.637039 4.488326 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684797 13.144407 9.009736 10.158732 10 C 7.206043 5.845276 6.167916 4.057590 2.080651 11 C 6.591854 4.021895 5.238923 3.800809 1.344810 12 C 4.083770 3.010824 5.824292 2.419701 1.444407 13 C 4.031163 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916616 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568652 12.244536 7.975557 9.159455 20 C 3.979953 7.629229 9.471604 4.749109 6.043877 21 C 4.695788 8.720697 10.828841 6.073238 7.042210 22 C 6.069737 9.945708 11.625141 6.959517 7.950922 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292599 9.302077 9.900025 5.603862 7.127843 25 C 4.977783 7.982728 8.962363 4.465693 6.104520 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587693 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599935 1.353007 4.065834 3.683851 3.679086 32 H 7.991423 6.920448 6.814222 4.782425 3.122707 33 H 6.776758 3.415753 5.039122 4.288982 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840441 37 H 4.419718 8.732415 11.359618 6.576982 7.296836 38 H 6.766780 10.808881 12.674553 7.981892 8.802117 39 H 7.118226 9.741428 9.737783 5.790569 7.452469 40 H 4.921526 7.361524 7.951030 3.613994 5.602417 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867517 4.503007 2.594725 5.988896 6.115128 43 H 7.361160 2.554501 4.507395 5.764526 5.439586 44 H 4.149050 2.310302 6.145748 3.358953 2.072497 45 H 3.492320 3.839081 6.765771 2.721348 2.042556 46 H 4.205337 4.649288 5.472429 2.619524 5.173623 47 H 3.462977 4.387732 6.570560 3.938629 5.954220 48 H 4.608689 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170178 11.255065 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941745 0.000000 11 C 2.201628 1.321097 5.659482 11.329791 2.085211 12 C 2.430540 3.599551 3.369463 10.037000 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286286 14 C 4.605038 5.890385 2.475974 10.045155 5.722379 15 C 5.733300 6.923212 3.169512 10.357363 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020388 8.031610 2.305366 7.756216 7.336374 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236743 10.379952 6.482613 1.162374 9.093431 20 C 5.620833 7.858188 2.461103 5.390009 6.842567 21 C 6.536847 8.789909 3.730630 4.829831 7.715268 22 C 7.260560 9.511183 4.874979 3.508204 8.330778 23 C 7.182162 9.390767 5.085883 2.591265 8.158197 24 C 6.356279 8.521688 4.248215 3.509325 7.333418 25 C 5.523116 7.716493 2.867577 4.831462 6.634429 26 C 4.024346 4.365369 4.423074 11.339434 4.652805 27 C 4.398193 4.471400 5.180075 11.507107 4.775506 28 C 5.483741 5.047999 6.529368 12.820885 5.623649 29 C 6.175333 5.506988 7.203679 13.910735 6.298124 30 C 5.915791 5.416895 6.684520 13.782180 6.205069 31 C 4.909002 4.866024 5.359353 12.562638 5.432106 32 H 2.100039 2.150098 6.347622 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243620 5.022887 1.912373 8.158651 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889742 8.921494 3.349247 7.712525 8.190130 37 H 6.907942 9.116555 4.071850 5.633648 8.111538 38 H 8.093484 10.325591 5.833748 3.490123 9.132583 39 H 6.614070 8.664823 4.888200 3.492589 7.469710 40 H 5.108754 7.194923 2.520195 5.646024 6.196304 41 H 4.188008 4.537490 4.923207 10.699310 4.577863 42 H 7.122999 6.232872 8.277093 14.912509 7.123518 43 H 6.712351 6.088908 7.445593 14.694867 6.974688 44 H 3.258277 3.957385 4.081756 10.967690 4.116032 45 H 2.516942 4.185358 2.759495 9.211201 3.746531 46 H 5.632351 6.953058 2.986134 9.629652 6.658038 47 H 6.632451 7.913462 3.468437 10.538473 7.736457 48 H 6.078365 6.931866 4.176264 11.318945 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782505 4.812232 3.912267 4.669651 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368313 8.960331 8.921265 8.914422 9.256569 20 C 7.381183 5.359481 5.277399 4.930074 5.474197 21 C 8.374822 6.405203 6.524101 6.142546 6.763524 22 C 9.253535 7.483977 7.589956 7.340135 7.878861 23 C 9.250485 7.671633 7.622061 7.537870 7.927690 24 C 8.360667 6.825203 6.589767 6.593712 6.867653 25 C 7.383520 5.626586 5.334348 5.232067 5.558023 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581828 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856943 3.581279 4.861183 5.902130 34 H 4.384351 2.658529 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.124997 5.740458 5.871529 4.948571 5.669218 37 H 8.621367 6.561136 6.817614 6.309318 7.040842 38 H 10.093684 8.347091 8.552889 8.271610 8.857398 39 H 8.606958 7.280585 6.930190 7.069573 7.210345 40 H 6.829394 5.136012 4.615308 4.607075 4.786765 41 H 4.007829 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722166 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284736 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482588 7.761152 32 H 6.761397 7.935452 7.048817 8.888714 7.142674 33 H 5.722139 7.618956 7.213456 11.283117 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033089 2.685432 4.591614 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050685 9.623495 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617506 9.866468 44 H 3.378938 5.135198 5.003144 9.874850 6.123347 45 H 2.552588 3.919490 3.531084 8.120789 4.475391 46 H 2.763942 4.792922 4.183512 8.565962 5.078975 47 H 2.689584 4.480674 4.392888 9.428869 5.578470 48 H 3.434301 5.703895 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356627 8.133943 7.049406 28 C 10.079066 10.986589 10.715479 9.471072 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123393 31 C 8.969958 10.100846 10.180205 9.137469 7.875340 32 H 7.923980 8.372055 8.095484 7.325238 6.817647 33 H 9.097293 10.060775 10.115157 9.208475 8.151354 34 H 5.105029 5.998752 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272060 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002673 44 H 7.090157 8.247365 8.557005 7.778497 6.542493 45 H 5.419006 6.518342 6.813477 6.092266 4.902044 46 H 6.434163 7.420868 7.299967 6.144540 4.914864 47 H 6.773743 7.929624 8.085240 7.122452 5.811280 48 H 7.826406 8.928557 8.928056 7.816280 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608479 6.429638 7.194211 7.206752 33 H 3.141587 3.656982 4.065565 4.061789 3.593020 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336219 9.142083 10.511768 11.159769 10.518181 38 H 10.051641 10.628418 12.013635 12.845583 12.382239 39 H 8.137892 8.171038 9.453981 10.588991 10.571217 40 H 5.884063 6.111597 7.450807 8.461089 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439413 5.222377 47 H 4.004459 4.723488 5.636188 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012216 4.960221 0.000000 35 H 2.828393 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739700 8.543080 5.218979 5.204583 37 H 9.141248 8.386697 9.278485 5.635009 6.814617 38 H 11.036385 9.131578 10.904479 7.023347 8.939196 39 H 9.432232 7.372445 9.479941 5.012386 8.078923 40 H 7.115638 6.447232 7.558658 2.743519 5.623993 41 H 3.368800 5.267286 4.217321 3.169806 4.519809 42 H 3.389592 7.975400 4.828796 6.929638 6.059532 43 H 2.135646 7.996785 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682091 3.640363 2.560000 45 H 4.103360 4.595574 3.788897 2.553411 3.023851 46 H 4.246712 7.401177 6.238239 2.643506 3.062083 47 H 4.425517 8.584373 6.822374 3.876356 2.513193 48 H 3.063951 7.871553 5.722858 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708446 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804674 10.087219 7.322785 5.421503 42 H 11.087156 12.242934 13.917231 11.564552 9.479899 43 H 9.721110 11.165609 13.133876 11.535417 9.225507 44 H 6.026059 7.104825 9.056880 8.291863 6.097301 45 H 4.824827 5.524792 7.339134 6.661956 4.586987 46 H 5.804356 6.869481 8.445808 6.372178 4.036743 47 H 5.371366 6.958473 8.858181 7.542243 5.155841 48 H 6.700587 8.106200 9.917873 8.081840 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762345 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828899955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000036 -0.000003 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2452 1405. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000125 0.000000187 0.000000020 2 9 0.000000238 0.000000817 0.000000465 3 9 -0.000000016 0.000000750 0.000000105 4 8 0.000000002 0.000000091 -0.000000149 5 7 0.000000167 0.000000108 0.000000511 6 7 0.000000465 -0.000000450 0.000000328 7 7 0.000000456 -0.000000077 0.000000706 8 7 -0.000000160 -0.000000146 -0.000000156 9 7 -0.000000414 -0.000001674 -0.000000877 10 6 0.000000448 -0.000000401 0.000000592 11 6 0.000000570 -0.000000094 0.000000651 12 6 0.000000344 0.000000074 0.000000344 13 6 0.000000111 0.000000448 0.000000142 14 6 -0.000000060 0.000000402 -0.000000015 15 6 -0.000000236 0.000000606 -0.000000198 16 6 -0.000000068 0.000000209 -0.000000119 17 6 -0.000000027 -0.000000110 -0.000000280 18 6 -0.000000196 -0.000000299 -0.000000048 19 6 -0.000000401 -0.000001473 -0.000000786 20 6 -0.000000252 -0.000000542 -0.000000378 21 6 -0.000000188 -0.000000779 -0.000000505 22 6 -0.000000157 -0.000001105 -0.000000540 23 6 -0.000000387 -0.000001110 -0.000000600 24 6 -0.000000381 -0.000000928 -0.000000662 25 6 -0.000000301 -0.000000659 -0.000000465 26 6 0.000000117 0.000000522 0.000000234 27 6 0.000000080 0.000000510 0.000000073 28 6 -0.000000013 0.000000781 0.000000231 29 6 0.000000168 0.000001005 0.000000372 30 6 0.000000237 0.000001014 0.000000439 31 6 0.000000101 0.000000860 0.000000349 32 1 0.000000480 -0.000000609 0.000000529 33 1 0.000000516 0.000000304 0.000000764 34 1 -0.000000079 -0.000000126 0.000000021 35 1 0.000000020 0.000000606 0.000000144 36 1 -0.000000056 -0.000000234 -0.000000225 37 1 -0.000000108 -0.000000730 -0.000000297 38 1 -0.000000214 -0.000001248 -0.000000533 39 1 -0.000000413 -0.000000984 -0.000000711 40 1 -0.000000318 -0.000000465 -0.000000522 41 1 -0.000000053 0.000000346 -0.000000005 42 1 0.000000162 0.000001176 0.000000444 43 1 0.000000282 0.000001208 0.000000606 44 1 0.000000322 0.000000283 0.000000475 45 1 0.000000206 -0.000000022 0.000000358 46 1 -0.000000309 0.000000455 -0.000000357 47 1 -0.000000336 0.000000685 -0.000000313 48 1 -0.000000221 0.000000817 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001674 RMS 0.000000510 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 0.000000032 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 2.36D-11 DEPred=-1.48D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.64402126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.099358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975536 6.693351 2 9 0 -1.999296 10.813148 2.800568 3 9 0 2.382601 9.366917 -0.039967 4 8 0 1.081472 8.427445 4.474813 5 7 0 1.112727 11.201108 5.092209 6 7 0 2.117574 10.929017 5.949308 7 7 0 2.699223 12.613275 4.557545 8 7 0 -0.488850 7.381084 6.490147 9 7 0 3.764181 4.213636 11.972957 10 6 0 3.042218 11.800593 5.588989 11 6 0 1.476780 12.202169 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341257 4.377537 15 6 0 -1.363536 7.116940 3.455190 16 6 0 -1.474794 7.893210 5.807156 17 6 0 -2.183719 7.277524 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694079 11.262084 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114979 6.362641 10.059542 22 6 0 0.815621 5.789158 10.909370 23 6 0 2.015263 5.284083 10.388635 24 6 0 2.268877 5.361891 9.013070 25 6 0 1.328587 5.934722 8.171803 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296068 9.724355 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996886 11.854827 6.094994 33 1 0 0.828061 12.596901 3.501723 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974566 4.140772 36 1 0 -2.733751 7.069971 8.956132 37 1 0 -1.028768 6.770052 10.479515 38 1 0 0.624101 5.737069 11.975687 39 1 0 3.197499 4.971192 8.610941 40 1 0 1.519666 5.988931 7.105918 41 1 0 1.957304 8.680204 2.419939 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940590 11.085157 4.835919 45 1 0 -0.253853 10.109008 6.146636 46 1 0 -0.481162 6.499088 3.637250 47 1 0 -2.256673 6.513193 3.635041 48 1 0 -1.363550 7.424950 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439566 3.884176 5.596077 2.841718 0.000000 6 N 5.924572 5.184266 6.195306 3.083100 1.348469 7 N 7.625225 5.329494 5.637040 4.488334 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371712 9 N 9.343262 12.684792 13.144406 9.009733 10.158724 10 C 7.206047 5.845272 6.167903 4.057591 2.080651 11 C 6.591850 4.021891 5.238930 3.800818 1.344810 12 C 4.083769 3.010825 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712793 3.807187 5.595718 2.955523 5.048973 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976121 5.916613 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183771 11.568647 12.244535 7.975554 9.159447 20 C 3.979953 7.629226 9.471604 4.749107 6.043871 21 C 4.695788 8.720686 10.828835 6.073229 7.042188 22 C 6.069738 9.945698 11.625135 6.959509 7.950901 23 C 6.759701 10.211072 11.205365 6.762098 7.992363 24 C 6.292597 9.302079 9.900032 5.603867 7.127852 25 C 4.977782 7.982733 8.962370 4.465700 6.104532 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833789 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599935 1.353007 4.065834 3.683852 3.679084 32 H 7.991428 6.920444 6.814203 4.782424 3.122707 33 H 6.776751 3.415749 5.039143 4.288996 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840437 37 H 4.419719 8.732397 11.359606 6.576968 7.296802 38 H 6.766781 10.808866 12.674543 7.981881 8.802087 39 H 7.118225 9.741436 9.737796 5.790580 7.452489 40 H 4.921524 7.361536 7.951045 3.614011 5.602447 41 H 6.555860 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149046 2.310303 6.145748 3.358953 2.072496 45 H 3.492320 3.839083 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472432 2.619522 5.173624 47 H 3.462980 4.387733 6.570562 3.938628 5.954221 48 H 4.608690 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170170 11.255062 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941740 0.000000 11 C 2.201628 1.321097 5.659483 11.329785 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407250 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722379 15 C 5.733295 6.923214 3.169513 10.357365 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020390 8.031608 2.305366 7.756216 7.336376 18 C 5.232960 7.358980 1.377499 6.858758 6.538024 19 C 8.236735 10.379949 6.482612 1.162374 9.093427 20 C 5.620831 7.858186 2.461103 5.390008 6.842567 21 C 6.536827 8.789888 3.730627 4.829831 7.715248 22 C 7.260540 9.511162 4.874977 3.508204 8.330759 23 C 7.182156 9.390765 5.085882 2.591265 8.158194 24 C 6.356290 8.521706 4.248216 3.509325 7.333435 25 C 5.523130 7.716513 2.867579 4.831462 6.634449 26 C 4.024338 4.365369 4.423073 11.339430 4.652798 27 C 4.398180 4.471401 5.180076 11.507105 4.775496 28 C 5.483728 5.047998 6.529368 12.820883 5.623638 29 C 6.175321 5.506983 7.203679 13.910732 6.298112 30 C 5.915782 5.416889 6.684519 13.782176 6.205059 31 C 4.908995 4.866020 5.359353 12.562634 5.432099 32 H 2.100039 2.150098 6.347626 9.643257 1.081838 33 H 3.230380 2.148552 6.153835 12.274435 3.145358 34 H 3.243616 5.022894 1.912373 8.158647 4.380868 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889745 8.921491 3.349247 7.712523 8.190132 37 H 6.907911 9.116518 4.071845 5.633649 8.111505 38 H 8.093456 10.325559 5.833745 3.490123 9.132553 39 H 6.614091 8.664856 4.888202 3.492588 7.469741 40 H 5.108785 7.194963 2.520199 5.646024 6.196342 41 H 4.187994 4.537495 4.923208 10.699308 4.577855 42 H 7.122986 6.232867 8.277094 14.912506 7.123505 43 H 6.712344 6.088900 7.445593 14.694863 6.974679 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632345 6.953063 2.986134 9.629655 6.658037 47 H 6.632448 7.913465 3.468439 10.538478 7.736457 48 H 6.078359 6.931867 4.176264 11.318946 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479258 17 C 7.205941 4.782500 4.812230 3.912268 4.669653 18 C 6.666151 4.379547 4.264951 3.667700 4.343324 19 C 10.368308 8.960322 8.921260 8.914421 9.256571 20 C 7.381179 5.359473 5.277396 4.930073 5.474199 21 C 8.374799 6.405182 6.524090 6.142543 6.763529 22 C 9.253513 7.483958 7.589946 7.340132 7.878866 23 C 9.250480 7.671624 7.622057 7.537869 7.927692 24 C 8.360681 6.825206 6.589770 6.593713 6.867652 25 C 7.383536 5.626592 5.334353 5.232069 5.558022 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384358 2.658529 1.921933 2.474185 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124990 5.740453 5.871527 4.948571 5.669220 37 H 8.621329 6.561105 6.817598 6.309313 7.040848 38 H 10.093651 8.347065 8.552875 8.271607 8.857404 39 H 8.606985 7.280596 6.930198 7.069576 7.210343 40 H 6.829428 5.136031 4.615322 4.607079 4.786760 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722162 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284733 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851782 6.606902 11.482584 7.761150 32 H 6.761401 7.935456 7.048820 8.888712 7.142676 33 H 5.722139 7.618947 7.213451 11.283112 8.076520 34 H 2.428648 4.176597 3.161358 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738007 2.728279 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135190 5.003137 9.874840 6.123337 45 H 2.552588 3.919485 3.531078 8.120778 4.475381 46 H 2.763942 4.792924 4.183514 8.565965 5.078978 47 H 2.689585 4.480679 4.392892 9.428874 5.578475 48 H 3.434301 5.703897 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072268 9.025010 7.915836 6.705359 27 C 8.696273 9.603530 9.356625 8.133949 7.049413 28 C 10.079058 10.986581 10.715478 9.471078 8.410987 29 C 10.840776 11.847949 11.703191 10.513527 9.372111 30 C 10.323616 11.430705 11.448781 10.353773 9.123398 31 C 8.969948 10.100836 10.180202 9.137472 7.875345 32 H 7.923963 8.372037 8.095484 7.325257 6.817668 33 H 9.097269 10.060753 10.115152 9.208488 8.151368 34 H 5.105020 5.998744 5.843246 4.725102 3.531866 35 H 6.800757 8.070039 8.397786 7.540984 6.166330 36 H 2.928446 4.248960 5.272058 5.286499 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247969 9.040577 8.662396 7.387669 6.404444 42 H 11.918153 12.914318 12.740724 11.530525 10.411046 43 H 11.054325 12.213618 12.314746 11.265673 10.002678 44 H 7.090135 8.247344 8.556995 7.778498 6.542497 45 H 5.418983 6.518321 6.813467 6.092267 4.902049 46 H 6.434169 7.420874 7.299970 6.144540 4.914863 47 H 6.773753 7.929634 8.085245 7.122450 5.811277 48 H 7.826410 8.928561 8.928058 7.816280 6.534849 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429621 7.194195 7.206740 33 H 3.141599 3.657000 4.065583 4.061802 3.593026 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336203 9.142069 10.511755 11.159754 10.518165 38 H 10.051628 10.628407 12.013624 12.845571 12.382226 39 H 8.137902 8.171049 9.453993 10.589002 10.571227 40 H 5.884077 6.111613 7.450822 8.461103 8.304416 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733618 5.439415 5.222379 47 H 4.004459 4.723489 5.636190 5.957635 5.403756 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012217 4.960231 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739705 8.543069 5.218979 5.204584 37 H 9.141231 8.386666 9.278446 5.634996 6.814610 38 H 11.036371 9.131549 10.904446 7.023337 8.939191 39 H 9.432241 7.372478 9.479968 5.012395 8.078927 40 H 7.115651 6.447272 7.558691 2.743536 5.623997 41 H 3.368800 5.267273 4.217341 3.169807 4.519809 42 H 3.389592 7.975383 4.828809 6.929638 6.059532 43 H 2.135645 7.996774 4.100766 6.553034 4.571489 44 H 2.804013 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023853 46 H 4.246713 7.401173 6.238249 2.643506 3.062083 47 H 4.425518 8.584371 6.822379 3.876357 2.513193 48 H 3.063953 7.871547 5.722867 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305995 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762720 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804662 10.087209 7.322797 5.421520 42 H 11.087155 12.242919 13.917219 11.564563 9.479912 43 H 9.721109 11.165592 13.133862 11.535427 9.225519 44 H 6.026051 7.104792 9.056853 8.291872 6.097317 45 H 4.824822 5.524758 7.339106 6.661965 4.587006 46 H 5.804358 6.869489 8.445816 6.372175 4.036735 47 H 5.371371 6.958488 8.858194 7.542238 5.155830 48 H 6.700590 8.106204 9.917878 8.081839 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891831 6.871889 5.983860 4.906835 4.821751 48 H 3.550198 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830601663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000021 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000000245 -0.000000059 2 9 0.000000262 0.000000813 0.000000486 3 9 -0.000000014 0.000000741 0.000000107 4 8 -0.000000063 0.000000077 0.000000021 5 7 0.000000479 -0.000000105 0.000000449 6 7 0.000000271 -0.000000249 0.000000457 7 7 0.000000575 -0.000000180 0.000000656 8 7 -0.000000145 -0.000000000 -0.000000236 9 7 -0.000000416 -0.000001708 -0.000000862 10 6 0.000000443 -0.000000438 0.000000567 11 6 0.000000413 0.000000134 0.000000673 12 6 0.000000216 0.000000141 0.000000385 13 6 0.000000033 0.000000218 0.000000138 14 6 -0.000000058 0.000000451 0.000000036 15 6 -0.000000243 0.000000604 -0.000000244 16 6 -0.000000040 0.000000158 -0.000000050 17 6 -0.000000169 -0.000000143 -0.000000098 18 6 -0.000000116 -0.000000268 -0.000000382 19 6 -0.000000558 -0.000001320 -0.000000937 20 6 -0.000000195 -0.000000582 -0.000000398 21 6 -0.000000171 -0.000000828 -0.000000273 22 6 -0.000000167 -0.000001132 -0.000000550 23 6 -0.000000244 -0.000001200 -0.000000617 24 6 -0.000000343 -0.000000929 -0.000000489 25 6 -0.000000219 -0.000000657 -0.000000519 26 6 0.000000082 0.000000554 0.000000202 27 6 -0.000000019 0.000000548 0.000000159 28 6 0.000000089 0.000000745 0.000000192 29 6 0.000000124 0.000001013 0.000000362 30 6 0.000000191 0.000001029 0.000000482 31 6 0.000000228 0.000000758 0.000000420 32 1 0.000000470 -0.000000618 0.000000537 33 1 0.000000517 0.000000290 0.000000732 34 1 -0.000000078 -0.000000008 -0.000000192 35 1 0.000000040 0.000000584 0.000000146 36 1 -0.000000155 -0.000000234 -0.000000167 37 1 -0.000000151 -0.000000762 -0.000000296 38 1 -0.000000253 -0.000001263 -0.000000553 39 1 -0.000000431 -0.000000949 -0.000000745 40 1 -0.000000304 -0.000000452 -0.000000499 41 1 -0.000000050 0.000000346 -0.000000014 42 1 0.000000162 0.000001185 0.000000414 43 1 0.000000285 0.000001211 0.000000592 44 1 0.000000346 0.000000296 0.000000524 45 1 0.000000246 -0.000000055 0.000000279 46 1 -0.000000329 0.000000450 -0.000000359 47 1 -0.000000310 0.000000700 -0.000000313 48 1 -0.000000226 0.000000789 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001708 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000037 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -3.96D-11 DEPred=-5.10D-12 R= 7.76D+00 Trust test= 7.76D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.86340002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 -3.13508 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0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.095973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975545 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366901 -0.039972 4 8 0 1.081472 8.427452 4.474815 5 7 0 1.112732 11.201112 5.092205 6 7 0 2.117569 10.929030 5.949318 7 7 0 2.699239 12.613264 4.557535 8 7 0 -0.488849 7.381093 6.490152 9 7 0 3.764180 4.213625 11.972954 10 6 0 3.042220 11.800596 5.588995 11 6 0 1.476797 12.202160 4.271307 12 6 0 -0.110676 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363540 7.116946 3.455198 16 6 0 -1.474793 7.893220 5.807162 17 6 0 -2.183718 7.277530 8.049449 18 6 0 -0.864188 7.032604 7.768894 19 6 0 2.979995 4.694071 11.262081 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114995 6.362604 10.059540 22 6 0 0.815605 5.789118 10.909366 23 6 0 2.015263 5.284078 10.388634 24 6 0 2.268894 5.361924 9.013074 25 6 0 1.328604 5.934757 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724345 0.662983 29 6 0 0.330572 10.509347 0.053107 30 6 0 -0.787961 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996884 11.854833 6.095008 33 1 0 0.828087 12.596882 3.501694 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211719 8.974574 4.140778 36 1 0 -2.733751 7.069978 8.956137 37 1 0 -1.028798 6.769985 10.479511 38 1 0 0.624072 5.736999 11.975679 39 1 0 3.197528 4.971253 8.610948 40 1 0 1.519696 5.988995 7.105928 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453405 10.828072 -0.975821 43 1 0 -1.576000 11.482663 0.371976 44 1 0 -0.940587 11.085168 4.835913 45 1 0 -0.253853 10.109021 6.146633 46 1 0 -0.481166 6.499093 3.637257 47 1 0 -2.256677 6.513200 3.635052 48 1 0 -1.363557 7.424953 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636072 4.240967 4.791533 0.000000 5 N 5.439568 3.884179 5.596080 2.841714 0.000000 6 N 5.924567 5.184269 6.195327 3.083107 1.348469 7 N 7.625228 5.329502 5.637038 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144406 9.009736 10.158733 10 C 7.206044 5.845278 6.167921 4.057590 2.080651 11 C 6.591857 4.021897 5.238920 3.800805 1.344810 12 C 4.083772 3.010824 5.824293 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712790 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159456 20 C 3.979954 7.629231 9.471604 4.749109 6.043879 21 C 4.695788 8.720703 10.828844 6.073242 7.042222 22 C 6.069737 9.945713 11.625144 6.959521 7.950932 23 C 6.759702 10.211078 11.205364 6.762101 7.992372 24 C 6.292599 9.302074 9.900020 5.603858 7.127836 25 C 4.977784 7.982725 8.962358 4.465688 6.104512 26 C 5.259927 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655434 28 C 7.587693 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991422 6.920450 6.814229 4.782426 3.122707 33 H 6.776762 3.415755 5.039114 4.288976 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285095 6.224170 3.355001 4.112744 36 H 2.448122 7.241672 10.601075 6.039942 6.840444 37 H 4.419718 8.732425 11.359625 6.576990 7.296855 38 H 6.766780 10.808889 12.674559 7.981898 8.802132 39 H 7.118227 9.741422 9.737775 5.790562 7.452455 40 H 4.921527 7.361517 7.951021 3.613982 5.602398 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867517 4.503007 2.594725 5.988897 6.115130 43 H 7.361161 2.554501 4.507395 5.764526 5.439588 44 H 4.149054 2.310302 6.145748 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205336 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608688 3.469746 4.877630 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424526 0.000000 9 N 9.170179 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941745 0.000000 11 C 2.201628 1.321097 5.659481 11.329791 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733301 6.923210 3.169512 10.357362 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020388 8.031612 2.305366 7.756217 7.336375 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236744 10.379951 6.482613 1.162374 9.093431 20 C 5.620834 7.858188 2.461103 5.390008 6.842568 21 C 6.536858 8.789921 3.730631 4.829831 7.715279 22 C 7.260570 9.511194 4.874980 3.508203 8.330788 23 C 7.182163 9.390767 5.085883 2.591264 8.158197 24 C 6.356270 8.521676 4.248214 3.509325 7.333407 25 C 5.523106 7.716481 2.867576 4.831462 6.634417 26 C 4.024349 4.365368 4.423074 11.339434 4.652807 27 C 4.398197 4.471398 5.180075 11.507107 4.775509 28 C 5.483746 5.047999 6.529368 12.820884 5.623654 29 C 6.175338 5.506989 7.203679 13.910734 6.298128 30 C 5.915794 5.416897 6.684520 13.782180 6.205072 31 C 4.909004 4.866026 5.359354 12.562639 5.432109 32 H 2.100039 2.150098 6.347621 9.643260 1.081838 33 H 3.230380 2.148552 6.153833 12.274440 3.145358 34 H 3.243621 5.022884 1.912372 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889742 8.921497 3.349247 7.712526 8.190131 37 H 6.907961 9.116576 4.071852 5.633648 8.111559 38 H 8.093500 10.325609 5.833749 3.490123 9.132600 39 H 6.614053 8.664802 4.888198 3.492589 7.469689 40 H 5.108732 7.194899 2.520192 5.646024 6.196279 41 H 4.188013 4.537488 4.923207 10.699309 4.577865 42 H 7.123004 6.232873 8.277093 14.912508 7.123523 43 H 6.712355 6.088911 7.445594 14.694867 6.974692 44 H 3.258276 3.957386 4.081758 10.967693 4.116032 45 H 2.516941 4.185358 2.759496 9.211205 3.746530 46 H 5.632352 6.953055 2.986134 9.629651 6.658038 47 H 6.632451 7.913461 3.468437 10.538471 7.736457 48 H 6.078367 6.931864 4.176264 11.318944 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782508 4.812233 3.912267 4.669649 18 C 6.666156 4.379556 4.264953 3.667700 4.343321 19 C 10.368313 8.960333 8.921265 8.914421 9.256568 20 C 7.381184 5.359484 5.277400 4.930074 5.474196 21 C 8.374834 6.405213 6.524107 6.142548 6.763522 22 C 9.253545 7.483986 7.589961 7.340136 7.878859 23 C 9.250485 7.671636 7.622062 7.537870 7.927689 24 C 8.360657 6.825199 6.589763 6.593711 6.867653 25 C 7.383510 5.626581 5.334344 5.232065 5.558024 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581276 4.861182 5.902126 34 H 4.384348 2.658530 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125001 5.740461 5.871530 4.948571 5.669216 37 H 8.621387 6.561152 6.817624 6.309322 7.040839 38 H 10.093700 8.347104 8.552896 8.271612 8.857395 39 H 8.606940 7.280575 6.930183 7.069571 7.210347 40 H 6.829373 5.135999 4.615298 4.607072 4.786769 41 H 4.007824 3.822480 2.724038 3.860046 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058686 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761397 7.935451 7.048816 8.888713 7.142674 33 H 5.722140 7.618960 7.213458 11.283117 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863317 5.066774 4.646563 2.673442 3.406810 39 H 6.183016 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866469 44 H 3.378940 5.135202 5.003148 9.874853 6.123350 45 H 2.552589 3.919494 3.531087 8.120792 4.475394 46 H 2.763942 4.792920 4.183511 8.565961 5.078974 47 H 2.689584 4.480672 4.392887 9.428867 5.578469 48 H 3.434301 5.703893 5.399615 10.234304 6.521810 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031569 9.072282 9.025013 7.915828 6.705349 27 C 8.696286 9.603541 9.356626 8.133939 7.049401 28 C 10.079070 10.986592 10.715479 9.471068 8.410975 29 C 10.840789 11.847961 11.703193 10.513518 9.372101 30 C 10.323631 11.430719 11.448785 10.353765 9.123389 31 C 8.969964 10.100850 10.180206 9.137465 7.875336 32 H 7.923991 8.372065 8.095484 7.325225 6.817633 33 H 9.097305 10.060786 10.115158 9.208466 8.151344 34 H 5.105033 5.998755 5.843249 4.725095 3.531855 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272061 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662396 7.387657 6.404431 42 H 11.918165 12.914330 12.740726 11.530516 10.411035 43 H 11.054340 12.213633 12.314750 11.265666 10.002669 44 H 7.090169 8.247375 8.557009 7.778494 6.542489 45 H 5.419018 6.518353 6.813481 6.092262 4.902039 46 H 6.434161 7.420866 7.299966 6.144542 4.914866 47 H 6.773738 7.929619 8.085238 7.122454 5.811282 48 H 7.826405 8.928556 8.928055 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608484 6.429643 7.194216 7.206757 33 H 3.141582 3.656974 4.065557 4.061783 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336228 9.142091 10.511776 11.159777 10.518190 38 H 10.051647 10.628424 12.013641 12.845589 12.382246 39 H 8.137885 8.171030 9.453973 10.588983 10.571210 40 H 5.884054 6.111587 7.450798 8.461081 8.304395 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733613 5.439411 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662978 3.187352 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095803 4.161392 0.000000 34 H 4.431598 5.012216 4.960217 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739699 8.543085 5.218979 5.204583 37 H 9.141257 8.386717 9.278506 5.635016 6.814621 38 H 11.036392 9.131596 10.904496 7.023353 8.939199 39 H 9.432225 7.372422 9.479924 5.012380 8.078921 40 H 7.115630 6.447207 7.558637 2.743507 5.623990 41 H 3.368800 5.267290 4.217313 3.169806 4.519808 42 H 3.389592 7.975407 4.828791 6.929638 6.059532 43 H 2.135646 7.996790 4.100763 6.553033 4.571490 44 H 2.804012 5.153283 2.682094 3.640364 2.560000 45 H 4.103360 4.595573 3.788898 2.553411 3.023850 46 H 4.246711 7.401178 6.238234 2.643506 3.062083 47 H 4.425517 8.584373 6.822371 3.876356 2.513193 48 H 3.063950 7.871555 5.722854 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305977 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958709 4.304702 0.000000 40 H 4.762731 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804681 10.087225 7.322777 5.421493 42 H 11.087156 12.242942 13.917237 11.564544 9.479890 43 H 9.721111 11.165618 13.133883 11.535411 9.225499 44 H 6.026063 7.104842 9.056894 8.291854 6.097290 45 H 4.824830 5.524810 7.339148 6.661947 4.586974 46 H 5.804354 6.869478 8.445804 6.372181 4.036747 47 H 5.371363 6.958466 8.858174 7.542248 5.155848 48 H 6.700585 8.106198 9.917871 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906837 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828662643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000032 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1361 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2792 367. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000139 0.000000184 0.000000033 2 9 0.000000227 0.000000822 0.000000470 3 9 -0.000000005 0.000000748 0.000000098 4 8 -0.000000015 0.000000071 -0.000000121 5 7 0.000000159 0.000000023 0.000000559 6 7 0.000000471 -0.000000413 0.000000315 7 7 0.000000536 -0.000000108 0.000000775 8 7 -0.000000198 -0.000000102 -0.000000245 9 7 -0.000000456 -0.000001650 -0.000000914 10 6 0.000000433 -0.000000376 0.000000543 11 6 0.000000547 -0.000000049 0.000000645 12 6 0.000000329 0.000000084 0.000000352 13 6 0.000000095 0.000000419 0.000000130 14 6 -0.000000059 0.000000423 -0.000000013 15 6 -0.000000236 0.000000600 -0.000000195 16 6 0.000000046 0.000000158 -0.000000070 17 6 -0.000000101 -0.000000105 -0.000000259 18 6 -0.000000193 -0.000000279 -0.000000110 19 6 -0.000000270 -0.000001551 -0.000000669 20 6 -0.000000223 -0.000000564 -0.000000331 21 6 -0.000000221 -0.000000767 -0.000000497 22 6 -0.000000243 -0.000001067 -0.000000524 23 6 -0.000000387 -0.000001110 -0.000000597 24 6 -0.000000374 -0.000000917 -0.000000748 25 6 -0.000000302 -0.000000649 -0.000000518 26 6 0.000000109 0.000000536 0.000000226 27 6 0.000000054 0.000000517 0.000000096 28 6 -0.000000011 0.000000778 0.000000237 29 6 0.000000163 0.000001010 0.000000366 30 6 0.000000234 0.000001013 0.000000444 31 6 0.000000152 0.000000828 0.000000358 32 1 0.000000464 -0.000000614 0.000000523 33 1 0.000000488 0.000000317 0.000000737 34 1 -0.000000066 -0.000000102 -0.000000016 35 1 0.000000018 0.000000604 0.000000145 36 1 -0.000000056 -0.000000234 -0.000000213 37 1 -0.000000095 -0.000000731 -0.000000302 38 1 -0.000000211 -0.000001245 -0.000000508 39 1 -0.000000396 -0.000000998 -0.000000717 40 1 -0.000000325 -0.000000471 -0.000000505 41 1 -0.000000051 0.000000346 -0.000000007 42 1 0.000000163 0.000001179 0.000000440 43 1 0.000000277 0.000001211 0.000000605 44 1 0.000000327 0.000000286 0.000000471 45 1 0.000000210 -0.000000015 0.000000347 46 1 -0.000000318 0.000000460 -0.000000359 47 1 -0.000000332 0.000000687 -0.000000315 48 1 -0.000000221 0.000000814 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001650 RMS 0.000000509 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 0.000000032 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -1.05D-11 DEPred=-1.10D-11 R= 9.54D-01 Trust test= 9.54D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.11619693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.739635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693352 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382600 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112728 11.201107 5.092209 6 7 0 2.117574 10.929016 5.949309 7 7 0 2.699227 12.613271 4.557545 8 7 0 -0.488851 7.381085 6.490148 9 7 0 3.764183 4.213638 11.972957 10 6 0 3.042219 11.800591 5.588990 11 6 0 1.476784 12.202166 4.271321 12 6 0 -0.110677 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694080 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114982 6.362635 10.059541 22 6 0 0.815619 5.789152 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268881 5.361899 9.013070 25 6 0 1.328591 5.934730 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796546 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996887 11.854824 6.094996 33 1 0 0.828066 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974567 4.140773 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028774 6.770040 10.479513 38 1 0 0.624096 5.737058 11.975685 39 1 0 3.197506 4.971206 8.610943 40 1 0 1.519672 5.988944 7.105920 41 1 0 1.957303 8.680203 2.419939 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940589 11.085158 4.835918 45 1 0 -0.253853 10.109009 6.146636 46 1 0 -0.481164 6.499089 3.637250 47 1 0 -2.256675 6.513195 3.635042 48 1 0 -1.363553 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884177 5.596077 2.841717 0.000000 6 N 5.924572 5.184267 6.195308 3.083100 1.348469 7 N 7.625227 5.329496 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684792 13.144405 9.009732 10.158722 10 C 7.206047 5.845274 6.167905 4.057590 2.080651 11 C 6.591853 4.021893 5.238928 3.800816 1.344810 12 C 4.083771 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874958 2.437150 3.842579 15 C 3.712792 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568648 12.244534 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828836 6.073231 7.042193 22 C 6.069738 9.945700 11.625136 6.959510 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992362 24 C 6.292598 9.302078 9.900029 5.603864 7.127846 25 C 4.977783 7.982731 8.962367 4.465697 6.104526 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991429 6.920445 6.814206 4.782423 3.122707 33 H 6.776754 3.415751 5.039139 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039941 6.840439 37 H 4.419719 8.732402 11.359609 6.576972 7.296810 38 H 6.766781 10.808870 12.674546 7.981883 8.802093 39 H 7.118225 9.741432 9.737791 5.790575 7.452480 40 H 4.921524 7.361532 7.951040 3.614005 5.602435 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149049 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472431 2.619523 5.173623 47 H 3.462978 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424529 0.000000 9 N 9.170167 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329783 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722378 15 C 5.733296 6.923213 3.169513 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976506 17 C 6.020390 8.031609 2.305366 7.756216 7.336376 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236733 10.379945 6.482612 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536831 8.789892 3.730628 4.829831 7.715252 22 C 7.260543 9.511165 4.874978 3.508204 8.330761 23 C 7.182154 9.390761 5.085882 2.591265 8.158191 24 C 6.356282 8.521696 4.248215 3.509325 7.333425 25 C 5.523122 7.716504 2.867578 4.831462 6.634439 26 C 4.024339 4.365369 4.423073 11.339430 4.652800 27 C 4.398182 4.471400 5.180076 11.507104 4.775498 28 C 5.483730 5.047998 6.529368 12.820882 5.623639 29 C 6.175324 5.506984 7.203679 13.910731 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908997 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243616 5.022892 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889745 8.921492 3.349247 7.712524 8.190132 37 H 6.907919 9.116527 4.071846 5.633649 8.111513 38 H 8.093461 10.325565 5.833746 3.490123 9.132559 39 H 6.614079 8.664842 4.888201 3.492588 7.469726 40 H 5.108772 7.194948 2.520197 5.646024 6.196326 41 H 4.187996 4.537493 4.923208 10.699307 4.577855 42 H 7.122989 6.232868 8.277094 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986135 9.629655 6.658036 47 H 6.632448 7.913464 3.468439 10.538478 7.736456 48 H 6.078360 6.931866 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205943 4.782502 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343324 19 C 10.368306 8.960322 8.921260 8.914421 9.256572 20 C 7.381178 5.359474 5.277396 4.930074 5.474199 21 C 8.374804 6.405187 6.524093 6.142544 6.763528 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250478 7.671624 7.622057 7.537870 7.927692 24 C 8.360673 6.825203 6.589768 6.593713 6.867654 25 C 7.383529 5.626588 5.334351 5.232068 5.558024 26 C 3.298779 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081116 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124992 5.740455 5.871528 4.948571 5.669220 37 H 8.621338 6.561113 6.817602 6.309314 7.040846 38 H 10.093658 8.347071 8.552878 8.271608 8.857403 39 H 8.606973 7.280590 6.930195 7.069575 7.210345 40 H 6.829416 5.136024 4.615317 4.607078 4.786763 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722163 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935456 7.048819 8.888707 7.142673 33 H 5.722139 7.618950 7.213452 11.283110 8.076520 34 H 2.428647 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378936 5.135193 5.003139 9.874840 6.123339 45 H 2.552588 3.919487 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183514 8.565966 5.078978 47 H 2.689585 4.480678 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031556 9.072270 9.025009 7.915834 6.705356 27 C 8.696275 9.603531 9.356625 8.133947 7.049410 28 C 10.079060 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323619 11.430707 11.448781 10.353770 9.123396 31 C 8.969951 10.100838 10.180202 9.137470 7.875343 32 H 7.923966 8.372039 8.095479 7.325246 6.817658 33 H 9.097274 10.060757 10.115151 9.208482 8.151362 34 H 5.105022 5.998745 5.843246 4.725100 3.531863 35 H 6.800758 8.070039 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662395 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213620 12.314746 11.265671 10.002676 44 H 7.090141 8.247349 8.556996 7.778496 6.542494 45 H 5.418988 6.518325 6.813468 6.092265 4.902045 46 H 6.434169 7.420874 7.299971 6.144542 4.914865 47 H 6.773751 7.929632 8.085245 7.122453 5.811279 48 H 7.826409 8.928561 8.928058 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141597 3.656996 4.065580 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294927 8.307421 9.594866 10.024135 9.209192 37 H 8.336207 9.142072 10.511758 11.159758 10.518169 38 H 10.051631 10.628409 12.013627 12.845574 12.382229 39 H 8.137897 8.171045 9.453988 10.588998 10.571223 40 H 5.884072 6.111607 7.450817 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321330 3.651801 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012215 4.960228 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739704 8.543073 5.218979 5.204583 37 H 9.141235 8.386674 9.278455 5.635000 6.814611 38 H 11.036375 9.131555 10.904453 7.023339 8.939192 39 H 9.432237 7.372462 9.479957 5.012391 8.078925 40 H 7.115646 6.447256 7.558679 2.743529 5.623995 41 H 3.368800 5.267274 4.217337 3.169807 4.519809 42 H 3.389592 7.975386 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023853 46 H 4.246712 7.401173 6.238247 2.643506 3.062083 47 H 4.425518 8.584371 6.822378 3.876357 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305992 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804665 10.087211 7.322793 5.421514 42 H 11.087156 12.242923 13.917222 11.564559 9.479907 43 H 9.721110 11.165597 13.133865 11.535423 9.225515 44 H 6.026055 7.104801 9.056859 8.291867 6.097310 45 H 4.824824 5.524767 7.339112 6.661960 4.586998 46 H 5.804357 6.869488 8.445815 6.372178 4.036739 47 H 5.371369 6.958484 8.858192 7.542242 5.155835 48 H 6.700589 8.106203 9.917877 8.081841 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402296 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830800997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000028 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2452 1405. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000037 0.000000275 -0.000000111 2 9 0.000000274 0.000000810 0.000000483 3 9 0.000000004 0.000000735 0.000000093 4 8 -0.000000098 0.000000062 0.000000075 5 7 0.000000592 -0.000000129 0.000000502 6 7 0.000000180 -0.000000210 0.000000384 7 7 0.000000640 -0.000000127 0.000000629 8 7 -0.000000271 0.000000037 -0.000000246 9 7 -0.000000478 -0.000001673 -0.000000918 10 6 0.000000436 -0.000000490 0.000000611 11 6 0.000000289 0.000000093 0.000000680 12 6 0.000000217 0.000000176 0.000000401 13 6 0.000000013 0.000000193 0.000000107 14 6 -0.000000078 0.000000461 0.000000071 15 6 -0.000000241 0.000000613 -0.000000244 16 6 0.000000087 0.000000112 -0.000000002 17 6 -0.000000173 -0.000000160 -0.000000049 18 6 0.000000003 -0.000000261 -0.000000480 19 6 -0.000000302 -0.000001470 -0.000000704 20 6 -0.000000193 -0.000000594 -0.000000398 21 6 -0.000000180 -0.000000816 -0.000000304 22 6 -0.000000303 -0.000001075 -0.000000502 23 6 -0.000000332 -0.000001146 -0.000000721 24 6 -0.000000334 -0.000000912 -0.000000630 25 6 -0.000000272 -0.000000630 -0.000000529 26 6 0.000000082 0.000000563 0.000000183 27 6 -0.000000063 0.000000561 0.000000195 28 6 0.000000103 0.000000734 0.000000207 29 6 0.000000121 0.000001023 0.000000339 30 6 0.000000159 0.000001037 0.000000511 31 6 0.000000272 0.000000718 0.000000445 32 1 0.000000490 -0.000000611 0.000000540 33 1 0.000000530 0.000000297 0.000000734 34 1 -0.000000061 0.000000014 -0.000000237 35 1 0.000000053 0.000000576 0.000000143 36 1 -0.000000181 -0.000000241 -0.000000139 37 1 -0.000000147 -0.000000767 -0.000000288 38 1 -0.000000238 -0.000001273 -0.000000522 39 1 -0.000000403 -0.000000967 -0.000000735 40 1 -0.000000299 -0.000000460 -0.000000478 41 1 -0.000000050 0.000000349 -0.000000025 42 1 0.000000164 0.000001189 0.000000404 43 1 0.000000285 0.000001214 0.000000585 44 1 0.000000359 0.000000287 0.000000533 45 1 0.000000248 -0.000000048 0.000000251 46 1 -0.000000337 0.000000450 -0.000000364 47 1 -0.000000305 0.000000699 -0.000000317 48 1 -0.000000226 0.000000781 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000040 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 3.59D-11 DEPred=-7.74D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.83527095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-9.938626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382592 9.366900 -0.039972 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112733 11.201111 5.092205 6 7 0 2.117569 10.929029 5.949319 7 7 0 2.699243 12.613261 4.557535 8 7 0 -0.488849 7.381094 6.490153 9 7 0 3.764182 4.213628 11.972954 10 6 0 3.042222 11.800593 5.588996 11 6 0 1.476800 12.202158 4.271307 12 6 0 -0.110676 10.433591 5.114460 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352211 8.341266 4.377543 15 6 0 -1.363542 7.116947 3.455198 16 6 0 -1.474793 7.893220 5.807163 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979996 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114997 6.362600 10.059539 22 6 0 0.815603 5.789114 10.909365 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268897 5.361930 9.013075 25 6 0 1.328606 5.934763 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296062 9.724344 0.662983 29 6 0 0.330571 10.509346 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107755 32 1 0 3.996885 11.854830 6.095011 33 1 0 0.828092 12.596880 3.501693 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211720 8.974575 4.140779 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028802 6.769977 10.479510 38 1 0 0.624068 5.736992 11.975678 39 1 0 3.197533 4.971263 8.610949 40 1 0 1.519700 5.989004 7.105930 41 1 0 1.957299 8.680198 2.419937 42 1 0 0.453404 10.828071 -0.975822 43 1 0 -1.576000 11.482663 0.371975 44 1 0 -0.940586 11.085169 4.835912 45 1 0 -0.253854 10.109022 6.146633 46 1 0 -0.481168 6.499093 3.637256 47 1 0 -2.256679 6.513201 3.635053 48 1 0 -1.363559 7.424954 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439570 3.884180 5.596081 2.841713 0.000000 6 N 5.924567 5.184270 6.195329 3.083107 1.348469 7 N 7.625230 5.329504 5.637039 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158731 10 C 7.206044 5.845280 6.167922 4.057589 2.080651 11 C 6.591859 4.021899 5.238919 3.800803 1.344810 12 C 4.083774 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159454 20 C 3.979954 7.629231 9.471603 4.749109 6.043878 21 C 4.695788 8.720704 10.828846 6.073244 7.042224 22 C 6.069737 9.945715 11.625145 6.959522 7.950934 23 C 6.759702 10.211078 11.205364 6.762101 7.992370 24 C 6.292599 9.302073 9.900019 5.603856 7.127831 25 C 4.977784 7.982724 8.962356 4.465686 6.104506 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146148 30 C 6.920197 2.342378 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920452 6.814232 4.782425 3.122707 33 H 6.776765 3.415757 5.039111 4.288974 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241673 10.601075 6.039942 6.840445 37 H 4.419717 8.732428 11.359627 6.576993 7.296861 38 H 6.766780 10.808891 12.674561 7.981900 8.802136 39 H 7.118227 9.741420 9.737772 5.790559 7.452447 40 H 4.921528 7.361515 7.951017 3.613978 5.602390 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115131 43 H 7.361162 2.554501 4.507395 5.764526 5.439589 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472426 2.619525 5.173622 47 H 3.462973 4.387731 6.570559 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424524 0.000000 9 N 9.170176 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733301 6.923210 3.169513 10.357364 6.774983 16 C 4.705465 6.423622 1.304161 8.888377 5.976503 17 C 6.020388 8.031613 2.305366 7.756217 7.336375 18 C 5.232958 7.358980 1.377499 6.858758 6.538021 19 C 8.236741 10.379947 6.482613 1.162374 9.093426 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536859 8.789923 3.730632 4.829831 7.715281 22 C 7.260571 9.511194 4.874981 3.508204 8.330788 23 C 7.182161 9.390763 5.085883 2.591265 8.158193 24 C 6.356263 8.521668 4.248214 3.509325 7.333398 25 C 5.523099 7.716474 2.867576 4.831462 6.634409 26 C 4.024351 4.365369 4.423074 11.339434 4.652808 27 C 4.398199 4.471398 5.180075 11.507107 4.775510 28 C 5.483748 5.048000 6.529367 12.820884 5.623655 29 C 6.175340 5.506991 7.203678 13.910734 6.298131 30 C 5.915796 5.416899 6.684520 13.782180 6.205075 31 C 4.909006 4.866027 5.359354 12.562639 5.432111 32 H 2.100039 2.150098 6.347618 9.643254 1.081838 33 H 3.230380 2.148552 6.153833 12.274438 3.145358 34 H 3.243619 5.022882 1.912372 8.158651 4.380863 35 H 5.082662 6.126278 3.320697 10.941709 6.139024 36 H 6.889742 8.921498 3.349247 7.712526 8.190131 37 H 6.907965 9.116582 4.071853 5.633648 8.111563 38 H 8.093503 10.325612 5.833750 3.490123 9.132603 39 H 6.614044 8.664790 4.888198 3.492589 7.469678 40 H 5.108722 7.194888 2.520191 5.646024 6.196268 41 H 4.188014 4.537487 4.923207 10.699309 4.577866 42 H 7.123006 6.232875 8.277093 14.912509 7.123525 43 H 6.712356 6.088914 7.445594 14.694868 6.974695 44 H 3.258276 3.957386 4.081759 10.967693 4.116032 45 H 2.516940 4.185358 2.759496 9.211205 3.746530 46 H 5.632353 6.953055 2.986135 9.629653 6.658038 47 H 6.632451 7.913461 3.468437 10.538473 7.736457 48 H 6.078368 6.931864 4.176264 11.318945 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782510 4.812233 3.912267 4.669648 18 C 6.666155 4.379556 4.264954 3.667700 4.343321 19 C 10.368311 8.960334 8.921265 8.914422 9.256569 20 C 7.381183 5.359484 5.277400 4.930074 5.474197 21 C 8.374836 6.405216 6.524108 6.142548 6.763522 22 C 9.253547 7.483989 7.589962 7.340137 7.878859 23 C 9.250483 7.671636 7.622062 7.537871 7.927690 24 C 8.360651 6.825197 6.589762 6.593711 6.867655 25 C 7.383504 5.626578 5.334342 5.232065 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626285 7.625636 33 H 1.081173 2.856943 3.581275 4.861182 5.902126 34 H 4.384346 2.658530 1.921932 2.474183 3.066787 35 H 4.903011 2.737000 2.167596 1.093569 2.154115 36 H 8.125003 5.740463 5.871530 4.948570 5.669215 37 H 8.621393 6.561157 6.817626 6.309322 7.040838 38 H 10.093704 8.347108 8.552898 8.271613 8.857395 39 H 8.606931 7.280571 6.930181 7.069571 7.210349 40 H 6.829364 5.135994 4.615295 4.607071 4.786771 41 H 4.007823 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172759 6.058685 43 H 5.004203 5.073351 4.697584 5.095393 5.348914 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063052 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975421 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482589 7.761153 32 H 6.761395 7.935450 7.048814 8.888707 7.142671 33 H 5.722140 7.618963 7.213459 11.283115 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826118 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673443 3.406810 39 H 6.183016 5.881498 4.632037 2.674446 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774741 8.661645 13.617506 9.866469 44 H 3.378942 5.135205 5.003150 9.874854 6.123351 45 H 2.552589 3.919495 3.531088 8.120793 4.475395 46 H 2.763942 4.792920 4.183511 8.565963 5.078975 47 H 2.689584 4.480671 4.392886 9.428869 5.578469 48 H 3.434301 5.703893 5.399615 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031570 9.072283 9.025013 7.915827 6.705347 27 C 8.696287 9.603542 9.356626 8.133938 7.049399 28 C 10.079071 10.986593 10.715479 9.471067 8.410974 29 C 10.840790 11.847962 11.703193 10.513517 9.372099 30 C 10.323632 11.430720 11.448785 10.353763 9.123387 31 C 8.969965 10.100851 10.180206 9.137464 7.875335 32 H 7.923991 8.372064 8.095479 7.325215 6.817624 33 H 9.097308 10.060788 10.115156 9.208461 8.151339 34 H 5.105034 5.998756 5.843249 4.725093 3.531853 35 H 6.800764 8.070044 8.397788 7.540981 6.166327 36 H 2.928439 4.248957 5.272061 5.286507 4.290295 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247981 9.040587 8.662396 7.387656 6.404429 42 H 11.918167 12.914331 12.740726 11.530514 10.411033 43 H 11.054342 12.213634 12.314750 11.265665 10.002668 44 H 7.090172 8.247378 8.557009 7.778492 6.542487 45 H 5.419021 6.518356 6.813482 6.092261 4.902037 46 H 6.434161 7.420866 7.299968 6.144544 4.914869 47 H 6.773737 7.929618 8.085240 7.122457 5.811285 48 H 7.826405 8.928556 8.928056 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608485 6.429646 7.194219 7.206760 33 H 3.141581 3.656971 4.065555 4.061783 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336230 9.142093 10.511778 11.159779 10.518192 38 H 10.051649 10.628426 12.013643 12.845591 12.382248 39 H 8.137882 8.171027 9.453970 10.588981 10.571208 40 H 5.884051 6.111584 7.450795 8.461078 8.304392 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651797 4.733613 5.439410 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471037 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012214 4.960215 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849494 8.739699 8.543088 5.218980 5.204583 37 H 9.141259 8.386721 9.278512 5.635019 6.814621 38 H 11.036394 9.131598 10.904500 7.023354 8.939199 39 H 9.432223 7.372408 9.479916 5.012377 8.078921 40 H 7.115627 6.447194 7.558629 2.743503 5.623989 41 H 3.368800 5.267291 4.217310 3.169806 4.519809 42 H 3.389592 7.975410 4.828790 6.929638 6.059533 43 H 2.135646 7.996793 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595573 3.788899 2.553412 3.023849 46 H 4.246710 7.401177 6.238233 2.643508 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063950 7.871556 5.722853 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305975 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301102 4.958710 4.304702 0.000000 40 H 4.762732 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804684 10.087227 7.322774 5.421489 42 H 11.087156 12.242944 13.917239 11.564542 9.479887 43 H 9.721112 11.165621 13.133886 11.535409 9.225497 44 H 6.026066 7.104848 9.056898 8.291851 6.097286 45 H 4.824832 5.524816 7.339153 6.661944 4.586970 46 H 5.804354 6.869477 8.445805 6.372184 4.036751 47 H 5.371362 6.958463 8.858173 7.542251 5.155852 48 H 6.700585 8.106198 9.917871 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762345 4.402297 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544278 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828646929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000030 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 953. 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 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2972 2760. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000122 0.000000172 0.000000057 2 9 0.000000219 0.000000823 0.000000478 3 9 -0.000000025 0.000000752 0.000000115 4 8 0.000000003 0.000000073 -0.000000144 5 7 0.000000153 0.000000052 0.000000509 6 7 0.000000477 -0.000000450 0.000000364 7 7 0.000000465 -0.000000137 0.000000760 8 7 -0.000000091 -0.000000171 -0.000000137 9 7 -0.000000412 -0.000001677 -0.000000875 10 6 0.000000459 -0.000000344 0.000000523 11 6 0.000000592 -0.000000017 0.000000646 12 6 0.000000326 0.000000083 0.000000339 13 6 0.000000112 0.000000406 0.000000161 14 6 -0.000000037 0.000000414 -0.000000044 15 6 -0.000000242 0.000000604 -0.000000196 16 6 -0.000000090 0.000000220 -0.000000142 17 6 -0.000000032 -0.000000113 -0.000000287 18 6 -0.000000254 -0.000000290 -0.000000021 19 6 -0.000000367 -0.000001490 -0.000000759 20 6 -0.000000240 -0.000000549 -0.000000357 21 6 -0.000000194 -0.000000771 -0.000000533 22 6 -0.000000220 -0.000001076 -0.000000530 23 6 -0.000000381 -0.000001113 -0.000000601 24 6 -0.000000366 -0.000000928 -0.000000707 25 6 -0.000000334 -0.000000642 -0.000000470 26 6 0.000000110 0.000000528 0.000000244 27 6 0.000000098 0.000000506 0.000000057 28 6 -0.000000020 0.000000792 0.000000215 29 6 0.000000170 0.000000998 0.000000388 30 6 0.000000254 0.000001010 0.000000425 31 6 0.000000105 0.000000863 0.000000330 32 1 0.000000461 -0.000000620 0.000000525 33 1 0.000000500 0.000000307 0.000000758 34 1 -0.000000084 -0.000000104 -0.000000003 35 1 0.000000010 0.000000618 0.000000144 36 1 -0.000000042 -0.000000226 -0.000000252 37 1 -0.000000089 -0.000000733 -0.000000297 38 1 -0.000000205 -0.000001244 -0.000000519 39 1 -0.000000404 -0.000000998 -0.000000713 40 1 -0.000000315 -0.000000477 -0.000000519 41 1 -0.000000051 0.000000342 -0.000000000 42 1 0.000000161 0.000001177 0.000000450 43 1 0.000000281 0.000001207 0.000000610 44 1 0.000000318 0.000000288 0.000000468 45 1 0.000000200 -0.000000031 0.000000372 46 1 -0.000000303 0.000000454 -0.000000353 47 1 -0.000000336 0.000000688 -0.000000310 48 1 -0.000000221 0.000000820 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000038 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= -3.96D-11 DEPred=-9.94D-12 R= 3.98D+00 Trust test= 3.98D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.62654756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.661822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975534 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929015 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381085 6.490148 9 7 0 3.764183 4.213639 11.972958 10 6 0 3.042220 11.800590 5.588990 11 6 0 1.476784 12.202166 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362634 10.059541 22 6 0 0.815618 5.789151 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268882 5.361901 9.013071 25 6 0 1.328591 5.934731 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854822 6.094995 33 1 0 0.828066 12.596898 3.501721 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069968 8.956132 37 1 0 -1.028776 6.770038 10.479513 38 1 0 0.624095 5.737056 11.975685 39 1 0 3.197507 4.971209 8.610944 40 1 0 1.519673 5.988947 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253853 10.109009 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513195 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884177 5.596077 2.841717 0.000000 6 N 5.924574 5.184267 6.195307 3.083100 1.348469 7 N 7.625228 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684792 13.144406 9.009733 10.158721 10 C 7.206049 5.845274 6.167904 4.057590 2.080651 11 C 6.591854 4.021893 5.238929 3.800816 1.344810 12 C 4.083772 3.010826 5.824291 2.419701 1.444406 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828837 6.073231 7.042193 22 C 6.069738 9.945700 11.625137 6.959511 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992361 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991430 6.920445 6.814205 4.782423 3.122707 33 H 6.776755 3.415751 5.039140 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601077 6.039942 6.840440 37 H 4.419719 8.732403 11.359610 6.576973 7.296812 38 H 6.766781 10.808870 12.674547 7.981884 8.802094 39 H 7.118225 9.741432 9.737791 5.790575 7.452477 40 H 4.921525 7.361531 7.951040 3.614004 5.602433 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765771 2.721350 2.042557 46 H 4.205337 4.649288 5.472430 2.619523 5.173623 47 H 3.462977 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170166 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941735 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031610 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379945 6.482613 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536832 8.789893 3.730628 4.829831 7.715253 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182153 9.390761 5.085882 2.591265 8.158190 24 C 6.356280 8.521695 4.248215 3.509325 7.333423 25 C 5.523121 7.716503 2.867578 4.831462 6.634437 26 C 4.024339 4.365369 4.423073 11.339430 4.652799 27 C 4.398181 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623639 29 C 6.175323 5.506984 7.203679 13.910732 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921493 3.349247 7.712524 8.190133 37 H 6.907921 9.116529 4.071846 5.633649 8.111516 38 H 8.093463 10.325566 5.833746 3.490123 9.132560 39 H 6.614077 8.664839 4.888201 3.492588 7.469723 40 H 5.108769 7.194946 2.520197 5.646024 6.196324 41 H 4.187995 4.537493 4.923208 10.699308 4.577854 42 H 7.122988 6.232868 8.277094 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538479 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368305 8.960321 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374804 6.405187 6.524093 6.142544 6.763528 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360672 6.825202 6.589767 6.593713 6.867655 25 C 7.383527 5.626587 5.334350 5.232068 5.558024 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871528 4.948571 5.669219 37 H 8.621340 6.561114 6.817603 6.309314 7.040846 38 H 10.093659 8.347071 8.552879 8.271608 8.857403 39 H 8.606971 7.280588 6.930194 7.069575 7.210346 40 H 6.829414 5.136022 4.615316 4.607078 4.786764 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935457 7.048819 8.888706 7.142674 33 H 5.722139 7.618951 7.213452 11.283110 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874840 6.123339 45 H 2.552588 3.919488 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183515 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049410 28 C 10.079060 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323619 11.430707 11.448781 10.353770 9.123396 31 C 8.969951 10.100838 10.180202 9.137470 7.875343 32 H 7.923967 8.372040 8.095479 7.325244 6.817656 33 H 9.097275 10.060757 10.115150 9.208481 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213621 12.314746 11.265671 10.002675 44 H 7.090141 8.247349 8.556996 7.778495 6.542493 45 H 5.418989 6.518326 6.813467 6.092264 4.902044 46 H 6.434169 7.420875 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085246 7.122454 5.811281 48 H 7.826410 8.928561 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608467 6.429623 7.194197 7.206743 33 H 3.141597 3.656997 4.065581 4.061801 3.593026 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336208 9.142073 10.511759 11.159758 10.518169 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137897 8.171044 9.453988 10.588998 10.571222 40 H 5.884071 6.111607 7.450817 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739706 8.543074 5.218980 5.204583 37 H 9.141236 8.386676 9.278456 5.635000 6.814611 38 H 11.036375 9.131556 10.904454 7.023340 8.939192 39 H 9.432237 7.372458 9.479955 5.012390 8.078925 40 H 7.115646 6.447253 7.558677 2.743528 5.623995 41 H 3.368800 5.267273 4.217337 3.169807 4.519809 42 H 3.389592 7.975385 4.828808 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871547 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087212 7.322792 5.421513 42 H 11.087156 12.242924 13.917222 11.564559 9.479907 43 H 9.721110 11.165597 13.133866 11.535422 9.225514 44 H 6.026056 7.104802 9.056860 8.291865 6.097309 45 H 4.824825 5.524768 7.339113 6.661958 4.586997 46 H 5.804357 6.869488 8.445815 6.372180 4.036741 47 H 5.371368 6.958484 8.858192 7.542243 5.155837 48 H 6.700588 8.106203 9.917878 8.081842 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830675565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000030 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000019 0.000000242 -0.000000039 2 9 0.000000252 0.000000816 0.000000501 3 9 -0.000000018 0.000000741 0.000000113 4 8 -0.000000068 0.000000067 0.000000050 5 7 0.000000491 -0.000000165 0.000000455 6 7 0.000000262 -0.000000249 0.000000485 7 7 0.000000601 -0.000000236 0.000000720 8 7 -0.000000092 -0.000000018 -0.000000232 9 7 -0.000000453 -0.000001691 -0.000000893 10 6 0.000000451 -0.000000374 0.000000488 11 6 0.000000424 0.000000215 0.000000659 12 6 0.000000179 0.000000157 0.000000383 13 6 0.000000026 0.000000162 0.000000136 14 6 -0.000000037 0.000000459 0.000000014 15 6 -0.000000245 0.000000606 -0.000000243 16 6 -0.000000077 0.000000162 -0.000000044 17 6 -0.000000188 -0.000000152 -0.000000086 18 6 -0.000000149 -0.000000238 -0.000000411 19 6 -0.000000411 -0.000001399 -0.000000805 20 6 -0.000000176 -0.000000595 -0.000000386 21 6 -0.000000183 -0.000000815 -0.000000276 22 6 -0.000000279 -0.000001079 -0.000000514 23 6 -0.000000268 -0.000001186 -0.000000664 24 6 -0.000000317 -0.000000934 -0.000000575 25 6 -0.000000257 -0.000000636 -0.000000545 26 6 0.000000065 0.000000564 0.000000207 27 6 -0.000000015 0.000000550 0.000000155 28 6 0.000000093 0.000000753 0.000000172 29 6 0.000000123 0.000001009 0.000000374 30 6 0.000000197 0.000001028 0.000000478 31 6 0.000000247 0.000000747 0.000000409 32 1 0.000000458 -0.000000631 0.000000535 33 1 0.000000503 0.000000293 0.000000731 34 1 -0.000000079 0.000000011 -0.000000224 35 1 0.000000035 0.000000590 0.000000146 36 1 -0.000000157 -0.000000228 -0.000000183 37 1 -0.000000134 -0.000000762 -0.000000293 38 1 -0.000000237 -0.000001258 -0.000000531 39 1 -0.000000418 -0.000000972 -0.000000747 40 1 -0.000000301 -0.000000470 -0.000000492 41 1 -0.000000049 0.000000343 -0.000000012 42 1 0.000000161 0.000001188 0.000000416 43 1 0.000000285 0.000001212 0.000000592 44 1 0.000000346 0.000000301 0.000000529 45 1 0.000000252 -0.000000068 0.000000279 46 1 -0.000000329 0.000000449 -0.000000357 47 1 -0.000000307 0.000000703 -0.000000311 48 1 -0.000000226 0.000000790 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001691 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000027 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= -3.46D-11 DEPred=-9.66D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.13385858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.486305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813150 2.800567 3 9 0 2.382595 9.366906 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112731 11.201110 5.092207 6 7 0 2.117571 10.929024 5.949314 7 7 0 2.699236 12.613266 4.557539 8 7 0 -0.488849 7.381091 6.490151 9 7 0 3.764182 4.213631 11.972956 10 6 0 3.042221 11.800593 5.588993 11 6 0 1.476793 12.202162 4.271312 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352211 8.341263 4.377541 15 6 0 -1.363540 7.116945 3.455195 16 6 0 -1.474793 7.893217 5.807161 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979996 4.694075 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114991 6.362614 10.059540 22 6 0 0.815609 5.789129 10.909367 23 6 0 2.015264 5.284081 10.388635 24 6 0 2.268890 5.361918 9.013073 25 6 0 1.328600 5.934749 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296064 9.724348 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854828 6.095004 33 1 0 0.828081 12.596888 3.501704 34 1 0 0.904310 7.985731 5.327961 35 1 0 -2.211720 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028791 6.770002 10.479512 38 1 0 0.624079 5.737018 11.975681 39 1 0 3.197522 4.971239 8.610947 40 1 0 1.519689 5.988980 7.105926 41 1 0 1.957301 8.680200 2.419938 42 1 0 0.453407 10.828077 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940587 11.085165 4.835914 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481167 6.499092 3.637254 47 1 0 -2.256678 6.513199 3.635049 48 1 0 -1.363557 7.424953 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884178 5.596079 2.841715 0.000000 6 N 5.924570 5.184269 6.195320 3.083104 1.348469 7 N 7.625229 5.329500 5.637038 4.488325 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343262 12.684796 13.144406 9.009735 10.158728 10 C 7.206046 5.845277 6.167914 4.057589 2.080651 11 C 6.591857 4.021896 5.238923 3.800809 1.344810 12 C 4.083773 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807185 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521314 4.976122 5.916618 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244535 7.975556 9.159451 20 C 3.979954 7.629230 9.471604 4.749109 6.043876 21 C 4.695788 8.720698 10.828842 6.073239 7.042212 22 C 6.069737 9.945709 11.625142 6.959518 7.950923 23 C 6.759702 10.211076 11.205364 6.762100 7.992368 24 C 6.292599 9.302075 9.900023 5.603860 7.127838 25 C 4.977784 7.982727 8.962361 4.465691 6.104515 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833790 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991426 6.920449 6.814220 4.782424 3.122707 33 H 6.776761 3.415754 5.039123 4.288983 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840443 37 H 4.419718 8.732418 11.359620 6.576985 7.296841 38 H 6.766780 10.808883 12.674555 7.981894 8.802119 39 H 7.118227 9.741425 9.737780 5.790566 7.452461 40 H 4.921527 7.361522 7.951027 3.613989 5.602409 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149054 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839081 6.765771 2.721349 2.042556 46 H 4.205335 4.649287 5.472428 2.619524 5.173623 47 H 3.462975 4.387732 6.570560 3.938629 5.954220 48 H 4.608687 3.469746 4.877631 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424526 0.000000 9 N 9.170174 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941740 0.000000 11 C 2.201628 1.321097 5.659481 11.329787 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407247 2.966600 10.004535 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976504 17 C 6.020390 8.031612 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236739 10.379948 6.482613 1.162374 9.093427 20 C 5.620832 7.858186 2.461103 5.390009 6.842566 21 C 6.536849 8.789911 3.730630 4.829831 7.715270 22 C 7.260561 9.511184 4.874979 3.508204 8.330779 23 C 7.182159 9.390764 5.085883 2.591265 8.158193 24 C 6.356272 8.521680 4.248214 3.509325 7.333410 25 C 5.523109 7.716487 2.867577 4.831462 6.634422 26 C 4.024346 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471399 5.180075 11.507106 4.775504 28 C 5.483740 5.047999 6.529368 12.820884 5.623648 29 C 6.175333 5.506988 7.203679 13.910734 6.298123 30 C 5.915791 5.416895 6.684520 13.782179 6.205069 31 C 4.909002 4.866025 5.359353 12.562637 5.432106 32 H 2.100039 2.150098 6.347621 9.643255 1.081838 33 H 3.230380 2.148552 6.153833 12.274437 3.145358 34 H 3.243618 5.022886 1.912373 8.158650 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921496 3.349247 7.712525 8.190132 37 H 6.907948 9.116560 4.071850 5.633648 8.111544 38 H 8.093487 10.325594 5.833749 3.490123 9.132586 39 H 6.614059 8.664812 4.888199 3.492589 7.469698 40 H 5.108743 7.194913 2.520194 5.646024 6.196292 41 H 4.188006 4.537489 4.923207 10.699309 4.577861 42 H 7.122999 6.232872 8.277093 14.912508 7.123517 43 H 6.712352 6.088909 7.445593 14.694866 6.974689 44 H 3.258277 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953058 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538475 7.736457 48 H 6.078365 6.931865 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264953 3.667700 4.343322 19 C 10.368310 8.960329 8.921264 8.914422 9.256571 20 C 7.381182 5.359480 5.277399 4.930074 5.474198 21 C 8.374824 6.405205 6.524102 6.142547 6.763524 22 C 9.253536 7.483978 7.589957 7.340135 7.878862 23 C 9.250482 7.671632 7.622060 7.537870 7.927691 24 C 8.360661 6.825200 6.589765 6.593712 6.867655 25 C 7.383515 5.626583 5.334346 5.232067 5.558025 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861184 5.902130 34 H 4.384350 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871530 4.948571 5.669217 37 H 8.621371 6.561140 6.817617 6.309319 7.040841 38 H 10.093686 8.347093 8.552890 8.271611 8.857398 39 H 8.606949 7.280579 6.930187 7.069573 7.210348 40 H 6.829386 5.136006 4.615304 4.607074 4.786768 41 H 4.007828 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707806 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902634 9.541018 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606904 11.482587 7.761152 32 H 6.761397 7.935453 7.048817 8.888709 7.142673 33 H 5.722140 7.618958 7.213456 11.283114 8.076524 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728279 4.581732 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617505 9.866468 44 H 3.378939 5.135201 5.003145 9.874849 6.123347 45 H 2.552588 3.919492 3.531085 8.120788 4.475391 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480673 4.392888 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025012 7.915830 6.705351 27 C 8.696283 9.603538 9.356626 8.133942 7.049404 28 C 10.079067 10.986589 10.715479 9.471071 8.410978 29 C 10.840786 11.847958 11.703193 10.513521 9.372103 30 C 10.323627 11.430715 11.448784 10.353767 9.123391 31 C 8.969960 10.100846 10.180205 9.137467 7.875339 32 H 7.923982 8.372056 8.095480 7.325229 6.817639 33 H 9.097295 10.060776 10.115155 9.208470 8.151349 34 H 5.105030 5.998752 5.843248 4.725096 3.531858 35 H 6.800761 8.070042 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286504 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662396 7.387660 6.404434 42 H 11.918162 12.914327 12.740726 11.530518 10.411038 43 H 11.054336 12.213629 12.314749 11.265668 10.002671 44 H 7.090160 8.247366 8.557005 7.778494 6.542491 45 H 5.419009 6.518344 6.813477 6.092263 4.902040 46 H 6.434164 7.420870 7.299969 6.144543 4.914867 47 H 6.773742 7.929624 8.085242 7.122455 5.811283 48 H 7.826407 8.928558 8.928057 7.816282 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429636 7.194210 7.206752 33 H 3.141588 3.656982 4.065566 4.061790 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209193 37 H 8.336221 9.142085 10.511770 11.159771 10.518183 38 H 10.051642 10.628420 12.013637 12.845585 12.382241 39 H 8.137889 8.171035 9.453978 10.588988 10.571214 40 H 5.884060 6.111594 7.450804 8.461087 8.304400 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651799 4.733615 5.439412 5.222376 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012214 4.960221 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849494 8.739702 8.543082 5.218980 5.204583 37 H 9.141250 8.386703 9.278490 5.635011 6.814617 38 H 11.036387 9.131582 10.904482 7.023349 8.939197 39 H 9.432229 7.372431 9.479933 5.012383 8.078923 40 H 7.115635 6.447220 7.558650 2.743514 5.623992 41 H 3.368800 5.267284 4.217322 3.169807 4.519809 42 H 3.389592 7.975399 4.828798 6.929638 6.059533 43 H 2.135646 7.996785 4.100765 6.553034 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023850 46 H 4.246711 7.401176 6.238239 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063951 7.871553 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804676 10.087221 7.322782 5.421499 42 H 11.087156 12.242936 13.917233 11.564549 9.479896 43 H 9.721111 11.165611 13.133878 11.535415 9.225504 44 H 6.026062 7.104829 9.056883 8.291858 6.097296 45 H 4.824829 5.524796 7.339137 6.661951 4.586982 46 H 5.804355 6.869481 8.445809 6.372182 4.036747 47 H 5.371364 6.958472 8.858181 7.542248 5.155845 48 H 6.700586 8.106200 9.917874 8.081843 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057780 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550199 5.130731 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829107612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000018 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2250 199. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000067 0.000000200 0.000000003 2 9 0.000000242 0.000000817 0.000000479 3 9 -0.000000017 0.000000748 0.000000109 4 8 -0.000000015 0.000000083 -0.000000087 5 7 0.000000259 0.000000029 0.000000494 6 7 0.000000399 -0.000000411 0.000000367 7 7 0.000000497 -0.000000136 0.000000740 8 7 -0.000000109 -0.000000145 -0.000000177 9 7 -0.000000393 -0.000001699 -0.000000852 10 6 0.000000467 -0.000000361 0.000000534 11 6 0.000000522 0.000000004 0.000000652 12 6 0.000000286 0.000000115 0.000000352 13 6 0.000000079 0.000000356 0.000000134 14 6 -0.000000041 0.000000423 -0.000000015 15 6 -0.000000242 0.000000606 -0.000000201 16 6 -0.000000127 0.000000210 -0.000000106 17 6 -0.000000070 -0.000000128 -0.000000247 18 6 -0.000000192 -0.000000265 -0.000000111 19 6 -0.000000523 -0.000001377 -0.000000898 20 6 -0.000000217 -0.000000558 -0.000000380 21 6 -0.000000185 -0.000000786 -0.000000431 22 6 -0.000000141 -0.000001113 -0.000000555 23 6 -0.000000299 -0.000001164 -0.000000580 24 6 -0.000000375 -0.000000942 -0.000000570 25 6 -0.000000290 -0.000000659 -0.000000488 26 6 0.000000096 0.000000538 0.000000229 27 6 0.000000059 0.000000520 0.000000092 28 6 0.000000015 0.000000777 0.000000211 29 6 0.000000160 0.000001004 0.000000377 30 6 0.000000228 0.000001018 0.000000448 31 6 0.000000140 0.000000825 0.000000361 32 1 0.000000476 -0.000000622 0.000000533 33 1 0.000000510 0.000000301 0.000000764 34 1 -0.000000072 -0.000000092 -0.000000047 35 1 0.000000023 0.000000603 0.000000144 36 1 -0.000000083 -0.000000231 -0.000000216 37 1 -0.000000110 -0.000000730 -0.000000298 38 1 -0.000000222 -0.000001234 -0.000000538 39 1 -0.000000430 -0.000000985 -0.000000732 40 1 -0.000000319 -0.000000477 -0.000000518 41 1 -0.000000053 0.000000344 -0.000000006 42 1 0.000000161 0.000001182 0.000000437 43 1 0.000000283 0.000001210 0.000000603 44 1 0.000000329 0.000000285 0.000000493 45 1 0.000000223 -0.000000040 0.000000335 46 1 -0.000000314 0.000000453 -0.000000357 47 1 -0.000000326 0.000000692 -0.000000313 48 1 -0.000000222 0.000000813 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001699 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000029 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= 8.82D-11 DEPred=-3.49D-12 R=-2.53D+01 Trust test=-2.53D+01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.80681795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 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0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.078666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975532 6.693350 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382601 9.366918 -0.039967 4 8 0 1.081471 8.427443 4.474812 5 7 0 1.112727 11.201106 5.092210 6 7 0 2.117576 10.929013 5.949306 7 7 0 2.699223 12.613275 4.557547 8 7 0 -0.488850 7.381083 6.490147 9 7 0 3.764182 4.213641 11.972958 10 6 0 3.042219 11.800590 5.588988 11 6 0 1.476780 12.202169 4.271325 12 6 0 -0.110677 10.433580 5.114465 13 6 0 -0.055619 9.193675 4.182002 14 6 0 -1.352211 8.341257 4.377537 15 6 0 -1.363537 7.116941 3.455189 16 6 0 -1.474794 7.893209 5.807156 17 6 0 -2.183720 7.277521 8.049443 18 6 0 -0.864190 7.032598 7.768889 19 6 0 2.979996 4.694082 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114979 6.362643 10.059542 22 6 0 0.815622 5.789162 10.909370 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268877 5.361891 9.013070 25 6 0 1.328587 5.934721 8.171803 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296069 9.724356 0.662987 29 6 0 0.330579 10.509360 0.053113 30 6 0 -0.787957 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996888 11.854822 6.094992 33 1 0 0.828059 12.596903 3.501727 34 1 0 0.904311 7.985725 5.327958 35 1 0 -2.211719 8.974566 4.140772 36 1 0 -2.733752 7.069967 8.956131 37 1 0 -1.028767 6.770056 10.479514 38 1 0 0.624103 5.737075 11.975687 39 1 0 3.197499 4.971192 8.610942 40 1 0 1.519665 5.988929 7.105918 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453414 10.828090 -0.975813 43 1 0 -1.575996 11.482672 0.371983 44 1 0 -0.940590 11.085156 4.835920 45 1 0 -0.253853 10.109006 6.146637 46 1 0 -0.481163 6.499088 3.637248 47 1 0 -2.256675 6.513194 3.635039 48 1 0 -1.363552 7.424951 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439568 3.884176 5.596076 2.841719 0.000000 6 N 5.924574 5.184266 6.195302 3.083099 1.348469 7 N 7.625227 5.329494 5.637039 4.488335 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371711 9 N 9.343262 12.684791 13.144406 9.009732 10.158720 10 C 7.206049 5.845272 6.167900 4.057590 2.080651 11 C 6.591852 4.021891 5.238932 3.800820 1.344810 12 C 4.083770 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712792 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345489 8.773194 4.072117 5.333786 19 C 8.183771 11.568646 12.244535 7.975553 9.159443 20 C 3.979953 7.629226 9.471604 4.749107 6.043870 21 C 4.695788 8.720684 10.828834 6.073228 7.042185 22 C 6.069738 9.945696 11.625135 6.959508 7.950898 23 C 6.759701 10.211071 11.205365 6.762098 7.992360 24 C 6.292597 9.302079 9.900033 5.603867 7.127851 25 C 4.977782 7.982733 8.962371 4.465700 6.104531 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599936 1.353007 4.065834 3.683852 3.679084 32 H 7.991431 6.920443 6.814199 4.782423 3.122707 33 H 6.776752 3.415749 5.039147 4.288998 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840438 37 H 4.419719 8.732396 11.359605 6.576967 7.296798 38 H 6.766782 10.808864 12.674542 7.981880 8.802082 39 H 7.118225 9.741436 9.737797 5.790580 7.452488 40 H 4.921524 7.361536 7.951046 3.614012 5.602447 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115124 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149048 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765770 2.721349 2.042557 46 H 4.205337 4.649288 5.472432 2.619522 5.173624 47 H 3.462978 4.387732 6.570563 3.938628 5.954221 48 H 4.608689 3.469748 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424530 0.000000 9 N 9.170165 11.255058 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369458 10.036987 3.469098 13 C 3.295079 4.407250 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357367 6.774980 16 C 4.705469 6.423626 1.304161 8.888376 5.976507 17 C 6.020392 8.031609 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858757 6.538023 19 C 8.236731 10.379945 6.482612 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536824 8.789884 3.730627 4.829831 7.715245 22 C 7.260537 9.511158 4.874977 3.508204 8.330755 23 C 7.182152 9.390762 5.085882 2.591265 8.158191 24 C 6.356287 8.521704 4.248216 3.509324 7.333433 25 C 5.523129 7.716513 2.867579 4.831462 6.634447 26 C 4.024336 4.365369 4.423073 11.339429 4.652797 27 C 4.398177 4.471401 5.180076 11.507104 4.775494 28 C 5.483725 5.047998 6.529368 12.820882 5.623635 29 C 6.175319 5.506983 7.203679 13.910731 6.298110 30 C 5.915781 5.416889 6.684519 13.782175 6.205058 31 C 4.908994 4.866020 5.359353 12.562633 5.432098 32 H 2.100039 2.150098 6.347625 9.643252 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243614 5.022894 1.912373 8.158646 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921492 3.349247 7.712523 8.190133 37 H 6.907908 9.116513 4.071845 5.633649 8.111501 38 H 8.093452 10.325554 5.833745 3.490123 9.132548 39 H 6.614089 8.664856 4.888202 3.492588 7.469739 40 H 5.108785 7.194964 2.520199 5.646024 6.196342 41 H 4.187991 4.537495 4.923208 10.699308 4.577852 42 H 7.122984 6.232866 8.277094 14.912506 7.123503 43 H 6.712343 6.088900 7.445593 14.694862 6.974678 44 H 3.258280 3.957382 4.081751 10.967676 4.116033 45 H 2.516947 4.185358 2.759490 9.211187 3.746534 46 H 5.632344 6.953063 2.986136 9.629657 6.658036 47 H 6.632448 7.913465 3.468440 10.538480 7.736456 48 H 6.078358 6.931867 4.176265 11.318948 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377464 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479258 17 C 7.205942 4.782501 4.812230 3.912268 4.669653 18 C 6.666150 4.379547 4.264950 3.667700 4.343325 19 C 10.368305 8.960319 8.921259 8.914421 9.256573 20 C 7.381177 5.359472 5.277396 4.930074 5.474201 21 C 8.374796 6.405180 6.524089 6.142543 6.763530 22 C 9.253510 7.483955 7.589945 7.340132 7.878868 23 C 9.250477 7.671622 7.622056 7.537870 7.927694 24 C 8.360680 6.825205 6.589770 6.593714 6.867654 25 C 7.383536 5.626591 5.334353 5.232069 5.558024 26 C 3.298781 2.514297 1.523581 2.534667 2.995185 27 C 3.717949 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856942 3.581288 4.861187 5.902139 34 H 4.384359 2.658528 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621324 6.561102 6.817596 6.309312 7.040849 38 H 10.093647 8.347062 8.552873 8.271606 8.857406 39 H 8.606985 7.280595 6.930199 7.069577 7.210345 40 H 6.829430 5.136032 4.615323 4.607080 4.786762 41 H 4.007840 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063063 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707806 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959215 12.722951 9.089299 31 C 4.527306 6.851783 6.606902 11.482583 7.761149 32 H 6.761401 7.935458 7.048820 8.888707 7.142675 33 H 5.722139 7.618947 7.213451 11.283109 8.076519 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728279 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661643 13.617501 9.866465 44 H 3.378935 5.135191 5.003136 9.874837 6.123336 45 H 2.552588 3.919486 3.531077 8.120775 4.475380 46 H 2.763942 4.792924 4.183515 8.565968 5.078980 47 H 2.689585 4.480679 4.392893 9.428876 5.578476 48 H 3.434301 5.703897 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072267 9.025009 7.915837 6.705359 27 C 8.696273 9.603529 9.356625 8.133950 7.049413 28 C 10.079058 10.986581 10.715478 9.471079 8.410987 29 C 10.840775 11.847948 11.703191 10.513528 9.372112 30 C 10.323615 11.430704 11.448781 10.353773 9.123398 31 C 8.969947 10.100835 10.180201 9.137472 7.875345 32 H 7.923960 8.372033 8.095480 7.325255 6.817667 33 H 9.097266 10.060749 10.115150 9.208488 8.151369 34 H 5.105020 5.998743 5.843246 4.725102 3.531866 35 H 6.800757 8.070038 8.397786 7.540984 6.166331 36 H 2.928446 4.248961 5.272057 5.286499 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040576 8.662396 7.387669 6.404444 42 H 11.918152 12.914317 12.740724 11.530526 10.411046 43 H 11.054323 12.213617 12.314745 11.265673 10.002678 44 H 7.090133 8.247341 8.556993 7.778497 6.542497 45 H 5.418980 6.518318 6.813464 6.092266 4.902048 46 H 6.434171 7.420877 7.299973 6.144542 4.914865 47 H 6.773755 7.929636 8.085247 7.122453 5.811279 48 H 7.826411 8.928562 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608463 6.429618 7.194192 7.206738 33 H 3.141602 3.657004 4.065587 4.061806 3.593029 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336201 9.142068 10.511753 11.159752 10.518163 38 H 10.051626 10.628406 12.013623 12.845569 12.382224 39 H 8.137902 8.171050 9.453993 10.589003 10.571227 40 H 5.884078 6.111614 7.450823 8.461104 8.304417 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636190 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471022 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012215 4.960232 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739707 8.543069 5.218980 5.204584 37 H 9.141229 8.386662 9.278441 5.634995 6.814609 38 H 11.036370 9.131544 10.904442 7.023336 8.939191 39 H 9.432241 7.372476 9.479968 5.012395 8.078927 40 H 7.115652 6.447272 7.558693 2.743537 5.623998 41 H 3.368800 5.267269 4.217345 3.169807 4.519809 42 H 3.389592 7.975380 4.828812 6.929638 6.059533 43 H 2.135645 7.996772 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682083 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023853 46 H 4.246713 7.401172 6.238252 2.643507 3.062083 47 H 4.425518 8.584370 6.822380 3.876358 2.513193 48 H 3.063952 7.871546 5.722869 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804661 10.087208 7.322798 5.421521 42 H 11.087156 12.242918 13.917218 11.564564 9.479913 43 H 9.721109 11.165590 13.133860 11.535427 9.225520 44 H 6.026053 7.104789 9.056849 8.291871 6.097317 45 H 4.824823 5.524755 7.339103 6.661964 4.587006 46 H 5.804358 6.869490 8.445818 6.372178 4.036737 47 H 5.371370 6.958489 8.858197 7.542240 5.155831 48 H 6.700589 8.106204 9.917879 8.081841 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550199 5.130734 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831037830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2792 367. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000256 -0.000000071 2 9 0.000000268 0.000000811 0.000000491 3 9 -0.000000020 0.000000741 0.000000113 4 8 -0.000000056 0.000000086 0.000000037 5 7 0.000000515 -0.000000100 0.000000430 6 7 0.000000244 -0.000000269 0.000000476 7 7 0.000000556 -0.000000193 0.000000659 8 7 -0.000000104 -0.000000042 -0.000000166 9 7 -0.000000441 -0.000001697 -0.000000884 10 6 0.000000456 -0.000000410 0.000000542 11 6 0.000000420 0.000000161 0.000000668 12 6 0.000000187 0.000000152 0.000000382 13 6 0.000000027 0.000000190 0.000000133 14 6 -0.000000045 0.000000446 0.000000028 15 6 -0.000000244 0.000000611 -0.000000244 16 6 -0.000000136 0.000000183 -0.000000056 17 6 -0.000000122 -0.000000163 -0.000000095 18 6 -0.000000102 -0.000000260 -0.000000378 19 6 -0.000000345 -0.000001440 -0.000000742 20 6 -0.000000200 -0.000000579 -0.000000422 21 6 -0.000000179 -0.000000807 -0.000000316 22 6 -0.000000336 -0.000001052 -0.000000496 23 6 -0.000000294 -0.000001171 -0.000000695 24 6 -0.000000324 -0.000000922 -0.000000648 25 6 -0.000000290 -0.000000626 -0.000000523 26 6 0.000000074 0.000000554 0.000000205 27 6 -0.000000010 0.000000548 0.000000151 28 6 0.000000098 0.000000748 0.000000178 29 6 0.000000124 0.000001009 0.000000368 30 6 0.000000188 0.000001031 0.000000484 31 6 0.000000216 0.000000763 0.000000413 32 1 0.000000475 -0.000000624 0.000000540 33 1 0.000000526 0.000000284 0.000000749 34 1 -0.000000085 -0.000000009 -0.000000198 35 1 0.000000040 0.000000586 0.000000144 36 1 -0.000000163 -0.000000229 -0.000000182 37 1 -0.000000133 -0.000000767 -0.000000291 38 1 -0.000000238 -0.000001265 -0.000000523 39 1 -0.000000407 -0.000000972 -0.000000744 40 1 -0.000000296 -0.000000468 -0.000000487 41 1 -0.000000051 0.000000344 -0.000000013 42 1 0.000000161 0.000001188 0.000000415 43 1 0.000000288 0.000001210 0.000000591 44 1 0.000000344 0.000000296 0.000000535 45 1 0.000000253 -0.000000071 0.000000277 46 1 -0.000000326 0.000000446 -0.000000358 47 1 -0.000000309 0.000000702 -0.000000312 48 1 -0.000000226 0.000000790 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000026 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -3.82D-11 DEPred=-7.08D-12 R= 5.40D+00 Trust test= 5.40D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.38734595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 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0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.186925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112730 11.201110 5.092207 6 7 0 2.117572 10.929024 5.949313 7 7 0 2.699233 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764181 4.213630 11.972956 10 6 0 3.042220 11.800594 5.588992 11 6 0 1.476790 12.202164 4.271314 12 6 0 -0.110676 10.433587 5.114462 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979996 4.694075 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362618 10.059540 22 6 0 0.815611 5.789134 10.909368 23 6 0 2.015263 5.284081 10.388635 24 6 0 2.268888 5.361912 9.013073 25 6 0 1.328598 5.934744 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724349 0.662985 29 6 0 0.330575 10.509351 0.053109 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854830 6.095002 33 1 0 0.828076 12.596891 3.501706 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028787 6.770011 10.479512 38 1 0 0.624083 5.737026 11.975682 39 1 0 3.197518 4.971230 8.610946 40 1 0 1.519685 5.988971 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575998 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481165 6.499091 3.637254 47 1 0 -2.256676 6.513198 3.635048 48 1 0 -1.363555 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841716 0.000000 6 N 5.924570 5.184268 6.195318 3.083104 1.348469 7 N 7.625228 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009735 10.158729 10 C 7.206046 5.845276 6.167913 4.057590 2.080651 11 C 6.591855 4.021895 5.238925 3.800811 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260117 17 C 1.713265 6.331302 9.521314 4.976122 5.916617 18 C 2.540814 6.345492 8.773194 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159452 20 C 3.979954 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720696 10.828841 6.073237 7.042209 22 C 6.069737 9.945707 11.625141 6.959517 7.950920 23 C 6.759702 10.211076 11.205365 6.762101 7.992368 24 C 6.292599 9.302076 9.900025 5.603862 7.127842 25 C 4.977783 7.982728 8.962363 4.465693 6.104519 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991426 6.920448 6.814218 4.782425 3.122707 33 H 6.776758 3.415753 5.039127 4.288985 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732414 11.359618 6.576982 7.296835 38 H 6.766781 10.808880 12.674553 7.981892 8.802115 39 H 7.118226 9.741428 9.737784 5.790569 7.452468 40 H 4.921526 7.361524 7.951030 3.613994 5.602417 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149052 2.310302 6.145747 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042557 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469747 4.877632 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170175 11.255063 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941743 0.000000 11 C 2.201628 1.321097 5.659482 11.329789 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966600 10.004535 4.286285 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020390 8.031612 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236740 10.379950 6.482613 1.162374 9.093429 20 C 5.620833 7.858188 2.461103 5.390008 6.842567 21 C 6.536846 8.789909 3.730630 4.829831 7.715268 22 C 7.260559 9.511181 4.874979 3.508204 8.330777 23 C 7.182160 9.390766 5.085882 2.591265 8.158196 24 C 6.356277 8.521687 4.248215 3.509325 7.333417 25 C 5.523115 7.716493 2.867577 4.831462 6.634429 26 C 4.024344 4.365369 4.423074 11.339433 4.652803 27 C 4.398190 4.471400 5.180076 11.507106 4.775503 28 C 5.483738 5.047999 6.529368 12.820884 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298121 30 C 5.915789 5.416894 6.684520 13.782179 6.205067 31 C 4.909000 4.866024 5.359353 12.562637 5.432105 32 H 2.100039 2.150098 6.347622 9.643258 1.081838 33 H 3.230380 2.148552 6.153834 12.274438 3.145358 34 H 3.243618 5.022888 1.912373 8.158650 4.380865 35 H 5.082662 6.126277 3.320697 10.941708 6.139024 36 H 6.889745 8.921495 3.349247 7.712524 8.190132 37 H 6.907942 9.116554 4.071849 5.633648 8.111538 38 H 8.093483 10.325589 5.833748 3.490123 9.132582 39 H 6.614067 8.664823 4.888200 3.492589 7.469708 40 H 5.108752 7.194924 2.520195 5.646024 6.196303 41 H 4.188005 4.537491 4.923208 10.699309 4.577861 42 H 7.122996 6.232871 8.277093 14.912508 7.123515 43 H 6.712350 6.088907 7.445593 14.694866 6.974686 44 H 3.258278 3.957385 4.081755 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211199 3.746531 46 H 5.632349 6.953059 2.986135 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538475 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563969 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368311 8.960329 8.921264 8.914422 9.256570 20 C 7.381182 5.359480 5.277399 4.930074 5.474198 21 C 8.374821 6.405202 6.524101 6.142546 6.763525 22 C 9.253533 7.483975 7.589955 7.340135 7.878862 23 C 9.250483 7.671631 7.622060 7.537870 7.927691 24 C 8.360666 6.825202 6.589766 6.593712 6.867654 25 C 7.383520 5.626585 5.334348 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581281 4.861184 5.902132 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621365 6.561134 6.817614 6.309318 7.040842 38 H 10.093681 8.347089 8.552888 8.271610 8.857399 39 H 8.606957 7.280583 6.930189 7.069573 7.210347 40 H 6.829395 5.136011 4.615308 4.607075 4.786767 41 H 4.007831 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058688 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222800 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722954 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935454 7.048818 8.888712 7.142675 33 H 5.722140 7.618956 7.213456 11.283116 8.076524 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774739 8.661644 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874848 6.123345 45 H 2.552588 3.919491 3.531084 8.120787 4.475389 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031563 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356626 8.133944 7.049406 28 C 10.079066 10.986588 10.715479 9.471073 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323625 11.430713 11.448784 10.353768 9.123393 31 C 8.969958 10.100845 10.180204 9.137468 7.875340 32 H 7.923980 8.372054 8.095483 7.325237 6.817646 33 H 9.097291 10.060773 10.115156 9.208475 8.151354 34 H 5.105028 5.998751 5.843248 4.725098 3.531860 35 H 6.800761 8.070042 8.397787 7.540983 6.166329 36 H 2.928442 4.248958 5.272059 5.286503 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054334 12.213627 12.314748 11.265669 10.002673 44 H 7.090156 8.247363 8.557004 7.778495 6.542492 45 H 5.419005 6.518341 6.813476 6.092264 4.902043 46 H 6.434165 7.420870 7.299969 6.144542 4.914866 47 H 6.773744 7.929625 8.085242 7.122454 5.811281 48 H 7.826407 8.928558 8.928057 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623590 5.608476 6.429634 7.194207 7.206750 33 H 3.141590 3.656985 4.065569 4.061792 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336218 9.142082 10.511768 11.159768 10.518180 38 H 10.051640 10.628418 12.013635 12.845582 12.382238 39 H 8.137891 8.171038 9.453981 10.588991 10.571217 40 H 5.884063 6.111598 7.450808 8.461090 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733615 5.439413 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012215 4.960223 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739703 8.543080 5.218980 5.204583 37 H 9.141247 8.386698 9.278483 5.635009 6.814616 38 H 11.036384 9.131578 10.904477 7.023347 8.939196 39 H 9.432232 7.372443 9.479941 5.012386 8.078923 40 H 7.115638 6.447231 7.558659 2.743519 5.623993 41 H 3.368800 5.267282 4.217325 3.169807 4.519809 42 H 3.389592 7.975396 4.828799 6.929638 6.059533 43 H 2.135646 7.996783 4.100765 6.553034 4.571490 44 H 2.804012 5.153283 2.682089 3.640363 2.559999 45 H 4.103361 4.595575 3.788896 2.553411 3.023851 46 H 4.246711 7.401176 6.238241 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722860 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708446 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804674 10.087219 7.322785 5.421504 42 H 11.087156 12.242933 13.917231 11.564552 9.479899 43 H 9.721110 11.165608 13.133875 11.535417 9.225507 44 H 6.026060 7.104823 9.056878 8.291861 6.097300 45 H 4.824828 5.524790 7.339132 6.661954 4.586986 46 H 5.804355 6.869482 8.445810 6.372180 4.036744 47 H 5.371365 6.958474 8.858182 7.542245 5.155842 48 H 6.700587 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906836 4.821750 48 H 3.550199 5.130732 4.544280 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829086624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000023 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3115 1481. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 0.000000182 0.000000046 2 9 0.000000231 0.000000820 0.000000482 3 9 -0.000000030 0.000000752 0.000000119 4 8 0.000000009 0.000000090 -0.000000121 5 7 0.000000183 0.000000040 0.000000470 6 7 0.000000454 -0.000000433 0.000000404 7 7 0.000000465 -0.000000165 0.000000760 8 7 -0.000000035 -0.000000180 -0.000000135 9 7 -0.000000438 -0.000001669 -0.000000894 10 6 0.000000470 -0.000000331 0.000000508 11 6 0.000000599 0.000000022 0.000000647 12 6 0.000000293 0.000000094 0.000000341 13 6 0.000000101 0.000000374 0.000000155 14 6 -0.000000030 0.000000412 -0.000000049 15 6 -0.000000241 0.000000602 -0.000000203 16 6 -0.000000190 0.000000238 -0.000000132 17 6 -0.000000043 -0.000000124 -0.000000270 18 6 -0.000000254 -0.000000269 -0.000000065 19 6 -0.000000292 -0.000001523 -0.000000689 20 6 -0.000000227 -0.000000552 -0.000000371 21 6 -0.000000195 -0.000000772 -0.000000508 22 6 -0.000000275 -0.000001053 -0.000000512 23 6 -0.000000389 -0.000001109 -0.000000643 24 6 -0.000000353 -0.000000930 -0.000000730 25 6 -0.000000344 -0.000000633 -0.000000483 26 6 0.000000094 0.000000531 0.000000241 27 6 0.000000087 0.000000512 0.000000067 28 6 0.000000004 0.000000786 0.000000198 29 6 0.000000162 0.000000997 0.000000394 30 6 0.000000250 0.000001012 0.000000429 31 6 0.000000111 0.000000851 0.000000340 32 1 0.000000462 -0.000000626 0.000000529 33 1 0.000000499 0.000000300 0.000000759 34 1 -0.000000087 -0.000000106 -0.000000018 35 1 0.000000012 0.000000611 0.000000146 36 1 -0.000000063 -0.000000223 -0.000000246 37 1 -0.000000090 -0.000000738 -0.000000294 38 1 -0.000000205 -0.000001247 -0.000000508 39 1 -0.000000397 -0.000001002 -0.000000719 40 1 -0.000000310 -0.000000481 -0.000000512 41 1 -0.000000052 0.000000341 0.000000002 42 1 0.000000160 0.000001179 0.000000445 43 1 0.000000283 0.000001208 0.000000607 44 1 0.000000319 0.000000292 0.000000487 45 1 0.000000219 -0.000000045 0.000000355 46 1 -0.000000307 0.000000453 -0.000000353 47 1 -0.000000331 0.000000692 -0.000000309 48 1 -0.000000222 0.000000819 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.41D-11 DEPred=-5.19D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.03692211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.188041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975532 6.693350 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382603 9.366920 -0.039966 4 8 0 1.081472 8.427443 4.474812 5 7 0 1.112727 11.201107 5.092210 6 7 0 2.117576 10.929013 5.949305 7 7 0 2.699220 12.613278 4.557547 8 7 0 -0.488850 7.381082 6.490147 9 7 0 3.764182 4.213639 11.972959 10 6 0 3.042218 11.800592 5.588987 11 6 0 1.476777 12.202171 4.271326 12 6 0 -0.110677 10.433579 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352210 8.341256 4.377536 15 6 0 -1.363536 7.116940 3.455189 16 6 0 -1.474794 7.893208 5.807155 17 6 0 -2.183720 7.277522 8.049443 18 6 0 -0.864190 7.032598 7.768889 19 6 0 2.979996 4.694081 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114977 6.362648 10.059542 22 6 0 0.815624 5.789166 10.909371 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268875 5.361886 9.013069 25 6 0 1.328584 5.934716 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292710 1.975278 28 6 0 1.296070 9.724358 0.662988 29 6 0 0.330579 10.509361 0.053113 30 6 0 -0.787956 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996888 11.854825 6.094989 33 1 0 0.828055 12.596905 3.501729 34 1 0 0.904311 7.985724 5.327958 35 1 0 -2.211719 8.974565 4.140772 36 1 0 -2.733752 7.069968 8.956131 37 1 0 -1.028763 6.770064 10.479515 38 1 0 0.624107 5.737083 11.975688 39 1 0 3.197494 4.971182 8.610941 40 1 0 1.519661 5.988920 7.105917 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453414 10.828092 -0.975813 43 1 0 -1.575995 11.482673 0.371983 44 1 0 -0.940591 11.085154 4.835920 45 1 0 -0.253852 10.109005 6.146637 46 1 0 -0.481162 6.499087 3.637248 47 1 0 -2.256673 6.513192 3.635038 48 1 0 -1.363550 7.424950 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439567 3.884175 5.596076 2.841719 0.000000 6 N 5.924574 5.184265 6.195300 3.083098 1.348469 7 N 7.625226 5.329493 5.637039 4.488336 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371711 9 N 9.343262 12.684791 13.144407 9.009732 10.158721 10 C 7.206049 5.845271 6.167898 4.057591 2.080651 11 C 6.591850 4.021890 5.238933 3.800822 1.344810 12 C 4.083769 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976121 5.916613 18 C 2.540814 6.345489 8.773195 4.072117 5.333786 19 C 8.183771 11.568646 12.244536 7.975554 9.159445 20 C 3.979953 7.629225 9.471605 4.749107 6.043870 21 C 4.695789 8.720683 10.828833 6.073227 7.042182 22 C 6.069738 9.945695 11.625134 6.959507 7.950895 23 C 6.759701 10.211071 11.205365 6.762098 7.992361 24 C 6.292597 9.302080 9.900034 5.603869 7.127855 25 C 4.977782 7.982734 8.962373 4.465702 6.104536 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920196 2.342378 3.607361 4.795110 4.708990 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991431 6.920442 6.814196 4.782423 3.122707 33 H 6.776749 3.415747 5.039150 4.289001 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241668 10.601077 6.039941 6.840437 37 H 4.419719 8.732392 11.359602 6.576964 7.296792 38 H 6.766782 10.808862 12.674541 7.981878 8.802078 39 H 7.118224 9.741438 9.737800 5.790583 7.452495 40 H 4.921523 7.361539 7.951050 3.614017 5.602455 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439582 44 H 4.149045 2.310303 6.145748 3.358953 2.072496 45 H 3.492321 3.839084 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472433 2.619522 5.173624 47 H 3.462979 4.387733 6.570563 3.938628 5.954221 48 H 4.608690 3.469748 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424531 0.000000 9 N 9.170167 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329784 2.085210 12 C 2.430540 3.599550 3.369458 10.036987 3.469098 13 C 3.295078 4.407251 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357367 6.774981 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031608 2.305366 7.756216 7.336378 18 C 5.232960 7.358980 1.377499 6.858758 6.538025 19 C 8.236733 10.379948 6.482612 1.162374 9.093426 20 C 5.620830 7.858186 2.461103 5.390008 6.842567 21 C 6.536822 8.789882 3.730627 4.829831 7.715243 22 C 7.260535 9.511157 4.874977 3.508204 8.330753 23 C 7.182154 9.390764 5.085882 2.591265 8.158194 24 C 6.356292 8.521711 4.248216 3.509325 7.333440 25 C 5.523134 7.716519 2.867579 4.831462 6.634454 26 C 4.024335 4.365369 4.423073 11.339429 4.652796 27 C 4.398176 4.471401 5.180076 11.507104 4.775493 28 C 5.483723 5.047998 6.529369 12.820883 5.623633 29 C 6.175317 5.506982 7.203679 13.910732 6.298108 30 C 5.915779 5.416887 6.684519 13.782175 6.205056 31 C 4.908993 4.866019 5.359353 12.562633 5.432097 32 H 2.100039 2.150098 6.347627 9.643256 1.081838 33 H 3.230380 2.148552 6.153835 12.274433 3.145358 34 H 3.243615 5.022896 1.912373 8.158647 4.380868 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889747 8.921491 3.349247 7.712523 8.190133 37 H 6.907902 9.116507 4.071844 5.633649 8.111496 38 H 8.093448 10.325549 5.833745 3.490123 9.132544 39 H 6.614097 8.664866 4.888203 3.492588 7.469749 40 H 5.108794 7.194975 2.520200 5.646024 6.196353 41 H 4.187989 4.537496 4.923209 10.699308 4.577851 42 H 7.122982 6.232865 8.277094 14.912506 7.123500 43 H 6.712341 6.088898 7.445593 14.694862 6.974675 44 H 3.258280 3.957382 4.081750 10.967676 4.116033 45 H 2.516948 4.185358 2.759490 9.211187 3.746534 46 H 5.632344 6.953064 2.986135 9.629656 6.658036 47 H 6.632448 7.913465 3.468440 10.538480 7.736456 48 H 6.078357 6.931867 4.176264 11.318948 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669653 18 C 6.666150 4.379546 4.264950 3.667700 4.343325 19 C 10.368307 8.960319 8.921259 8.914421 9.256573 20 C 7.381178 5.359471 5.277396 4.930074 5.474200 21 C 8.374793 6.405176 6.524087 6.142542 6.763530 22 C 9.253507 7.483952 7.589943 7.340132 7.878868 23 C 9.250479 7.671622 7.622056 7.537870 7.927693 24 C 8.360685 6.825207 6.589771 6.593714 6.867653 25 C 7.383541 5.626594 5.334355 5.232069 5.558022 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384360 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621318 6.561096 6.817593 6.309311 7.040849 38 H 10.093642 8.347058 8.552871 8.271606 8.857406 39 H 8.606993 7.280599 6.930201 7.069577 7.210343 40 H 6.829439 5.136037 4.615326 4.607080 4.786760 41 H 4.007842 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348917 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707806 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213548 7.959215 12.722951 9.089299 31 C 4.527306 6.851782 6.606902 11.482583 7.761149 32 H 6.761402 7.935459 7.048822 8.888711 7.142677 33 H 5.722139 7.618945 7.213450 11.283111 8.076519 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826110 2.738008 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774737 8.661642 13.617501 9.866465 44 H 3.378934 5.135189 5.003135 9.874837 6.123335 45 H 2.552588 3.919484 3.531076 8.120775 4.475379 46 H 2.763942 4.792925 4.183515 8.565967 5.078979 47 H 2.689585 4.480680 4.392893 9.428876 5.578476 48 H 3.434301 5.703897 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031552 9.072266 9.025009 7.915838 6.705361 27 C 8.696271 9.603528 9.356625 8.133951 7.049415 28 C 10.079056 10.986579 10.715478 9.471080 8.410989 29 C 10.840774 11.847947 11.703191 10.513529 9.372113 30 C 10.323614 11.430702 11.448781 10.353774 9.123400 31 C 8.969945 10.100833 10.180201 9.137474 7.875347 32 H 7.923958 8.372032 8.095483 7.325263 6.817674 33 H 9.097262 10.060747 10.115151 9.208493 8.151373 34 H 5.105018 5.998742 5.843246 4.725103 3.531868 35 H 6.800756 8.070038 8.397786 7.540985 6.166331 36 H 2.928447 4.248961 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247967 9.040575 8.662396 7.387671 6.404446 42 H 11.918151 12.914316 12.740724 11.530527 10.411048 43 H 11.054322 12.213616 12.314745 11.265674 10.002679 44 H 7.090129 8.247338 8.556992 7.778499 6.542498 45 H 5.418976 6.518315 6.813464 6.092268 4.902050 46 H 6.434172 7.420877 7.299972 6.144540 4.914863 47 H 6.773757 7.929637 8.085246 7.122451 5.811277 48 H 7.826411 8.928562 8.928059 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608461 6.429615 7.194189 7.206736 33 H 3.141603 3.657006 4.065590 4.061807 3.593029 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336198 9.142065 10.511751 11.159750 10.518160 38 H 10.051624 10.628404 12.013621 12.845567 12.382222 39 H 8.137905 8.171053 9.453996 10.589006 10.571230 40 H 5.884081 6.111617 7.450827 8.461107 8.304420 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012216 4.960234 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739708 8.543067 5.218979 5.204584 37 H 9.141226 8.386657 9.278434 5.634993 6.814608 38 H 11.036367 9.131541 10.904437 7.023334 8.939190 39 H 9.432244 7.372488 9.479976 5.012397 8.078928 40 H 7.115655 6.447283 7.558701 2.743541 5.623998 41 H 3.368800 5.267268 4.217348 3.169807 4.519809 42 H 3.389592 7.975376 4.828814 6.929638 6.059532 43 H 2.135645 7.996770 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682082 3.640361 2.559998 45 H 4.103362 4.595579 3.788893 2.553410 3.023854 46 H 4.246713 7.401172 6.238253 2.643506 3.062083 47 H 4.425519 8.584371 6.822381 3.876357 2.513193 48 H 3.063953 7.871545 5.722870 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305998 0.000000 38 H 4.708452 2.457146 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762718 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804658 10.087206 7.322801 5.421525 42 H 11.087156 12.242915 13.917216 11.564567 9.479916 43 H 9.721109 11.165587 13.133858 11.535429 9.225523 44 H 6.026050 7.104783 9.056845 8.291874 6.097321 45 H 4.824821 5.524748 7.339098 6.661968 4.587011 46 H 5.804359 6.869491 8.445819 6.372175 4.036734 47 H 5.371371 6.958492 8.858199 7.542237 5.155828 48 H 6.700590 8.106205 9.917879 8.081840 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830786832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000025 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000012 0.000000267 -0.000000096 2 9 0.000000277 0.000000809 0.000000485 3 9 -0.000000008 0.000000738 0.000000101 4 8 -0.000000073 0.000000088 0.000000056 5 7 0.000000538 -0.000000117 0.000000462 6 7 0.000000225 -0.000000236 0.000000439 7 7 0.000000602 -0.000000167 0.000000654 8 7 -0.000000183 0.000000003 -0.000000235 9 7 -0.000000450 -0.000001692 -0.000000891 10 6 0.000000443 -0.000000444 0.000000569 11 6 0.000000375 0.000000136 0.000000669 12 6 0.000000193 0.000000160 0.000000390 13 6 0.000000017 0.000000194 0.000000111 14 6 -0.000000066 0.000000449 0.000000054 15 6 -0.000000239 0.000000610 -0.000000243 16 6 -0.000000051 0.000000147 -0.000000018 17 6 -0.000000167 -0.000000161 -0.000000069 18 6 -0.000000044 -0.000000250 -0.000000451 19 6 -0.000000401 -0.000001406 -0.000000792 20 6 -0.000000178 -0.000000593 -0.000000401 21 6 -0.000000168 -0.000000819 -0.000000293 22 6 -0.000000275 -0.000001083 -0.000000507 23 6 -0.000000294 -0.000001170 -0.000000695 24 6 -0.000000330 -0.000000926 -0.000000587 25 6 -0.000000269 -0.000000636 -0.000000521 26 6 0.000000074 0.000000560 0.000000191 27 6 -0.000000045 0.000000557 0.000000182 28 6 0.000000110 0.000000736 0.000000190 29 6 0.000000120 0.000001018 0.000000353 30 6 0.000000169 0.000001035 0.000000501 31 6 0.000000249 0.000000735 0.000000436 32 1 0.000000481 -0.000000620 0.000000540 33 1 0.000000522 0.000000290 0.000000739 34 1 -0.000000070 -0.000000009 -0.000000209 35 1 0.000000049 0.000000575 0.000000146 36 1 -0.000000181 -0.000000236 -0.000000150 37 1 -0.000000146 -0.000000764 -0.000000288 38 1 -0.000000239 -0.000001266 -0.000000533 39 1 -0.000000417 -0.000000964 -0.000000739 40 1 -0.000000298 -0.000000464 -0.000000483 41 1 -0.000000052 0.000000346 -0.000000019 42 1 0.000000163 0.000001189 0.000000406 43 1 0.000000286 0.000001213 0.000000586 44 1 0.000000351 0.000000294 0.000000541 45 1 0.000000260 -0.000000060 0.000000257 46 1 -0.000000336 0.000000449 -0.000000363 47 1 -0.000000305 0.000000701 -0.000000315 48 1 -0.000000226 0.000000786 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001692 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000033 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 2.91D-11 DEPred=-7.19D-12 R=-4.05D+00 Trust test=-4.05D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.97491724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.259434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975541 6.693355 2 9 0 -1.999297 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112730 11.201110 5.092207 6 7 0 2.117571 10.929025 5.949314 7 7 0 2.699233 12.613269 4.557539 8 7 0 -0.488849 7.381089 6.490151 9 7 0 3.764181 4.213629 11.972956 10 6 0 3.042219 11.800595 5.588993 11 6 0 1.476791 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183718 7.277527 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979995 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362619 10.059540 22 6 0 0.815612 5.789134 10.909368 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268888 5.361911 9.013073 25 6 0 1.328597 5.934743 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724349 0.662985 29 6 0 0.330575 10.509351 0.053109 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996885 11.854831 6.095003 33 1 0 0.828077 12.596890 3.501706 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069974 8.956135 37 1 0 -1.028786 6.770012 10.479512 38 1 0 0.624083 5.737027 11.975682 39 1 0 3.197517 4.971229 8.610946 40 1 0 1.519685 5.988970 7.105924 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481165 6.499091 3.637254 47 1 0 -2.256676 6.513197 3.635048 48 1 0 -1.363555 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841716 0.000000 6 N 5.924569 5.184268 6.195319 3.083104 1.348469 7 N 7.625227 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009736 10.158730 10 C 7.206045 5.845276 6.167914 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800810 1.344810 12 C 4.083771 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159453 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720696 10.828841 6.073237 7.042209 22 C 6.069737 9.945707 11.625141 6.959516 7.950920 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900025 5.603862 7.127842 25 C 4.977783 7.982728 8.962363 4.465693 6.104520 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991425 6.920448 6.814219 4.782425 3.122707 33 H 6.776758 3.415753 5.039126 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732414 11.359617 6.576982 7.296834 38 H 6.766781 10.808880 12.674553 7.981892 8.802115 39 H 7.118226 9.741428 9.737784 5.790569 7.452469 40 H 4.921526 7.361525 7.951031 3.613994 5.602418 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149051 2.310303 6.145748 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570560 3.938629 5.954220 48 H 4.608688 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170176 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966600 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020389 8.031611 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236741 10.379950 6.482613 1.162374 9.093430 20 C 5.620833 7.858187 2.461103 5.390008 6.842567 21 C 6.536846 8.789908 3.730630 4.829831 7.715267 22 C 7.260559 9.511181 4.874979 3.508204 8.330777 23 C 7.182161 9.390766 5.085882 2.591265 8.158196 24 C 6.356278 8.521687 4.248215 3.509325 7.333418 25 C 5.523116 7.716494 2.867577 4.831462 6.634429 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180075 11.507107 4.775504 28 C 5.483739 5.047999 6.529368 12.820884 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298122 30 C 5.915790 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243619 5.022888 1.912373 8.158650 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921495 3.349247 7.712525 8.190131 37 H 6.907941 9.116553 4.071849 5.633648 8.111537 38 H 8.093483 10.325589 5.833748 3.490123 9.132581 39 H 6.614069 8.664823 4.888200 3.492589 7.469710 40 H 5.108753 7.194924 2.520195 5.646024 6.196304 41 H 4.188005 4.537491 4.923208 10.699309 4.577861 42 H 7.122997 6.232871 8.277093 14.912508 7.123516 43 H 6.712350 6.088907 7.445593 14.694866 6.974687 44 H 3.258277 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986134 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538474 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782505 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368312 8.960329 8.921264 8.914422 9.256570 20 C 7.381182 5.359480 5.277399 4.930074 5.474198 21 C 8.374821 6.405201 6.524100 6.142546 6.763525 22 C 9.253533 7.483976 7.589955 7.340135 7.878862 23 C 9.250483 7.671632 7.622060 7.537870 7.927690 24 C 8.360667 6.825202 6.589766 6.593712 6.867654 25 C 7.383520 5.626586 5.334348 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626286 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124997 5.740458 5.871529 4.948571 5.669218 37 H 8.621364 6.561134 6.817614 6.309318 7.040842 38 H 10.093681 8.347089 8.552888 8.271610 8.857399 39 H 8.606958 7.280584 6.930190 7.069573 7.210346 40 H 6.829395 5.136012 4.615308 4.607075 4.786766 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722954 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935453 7.048818 8.888713 7.142675 33 H 5.722139 7.618956 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773228 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183018 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617505 9.866468 44 H 3.378938 5.135198 5.003144 9.874849 6.123346 45 H 2.552588 3.919491 3.531084 8.120787 4.475390 46 H 2.763942 4.792922 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703895 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031563 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356626 8.133944 7.049406 28 C 10.079066 10.986588 10.715479 9.471073 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323625 11.430713 11.448784 10.353768 9.123393 31 C 8.969958 10.100845 10.180204 9.137468 7.875340 32 H 7.923980 8.372054 8.095484 7.325238 6.817647 33 H 9.097291 10.060773 10.115156 9.208475 8.151354 34 H 5.105028 5.998751 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272059 5.286503 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247975 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054334 12.213627 12.314748 11.265669 10.002673 44 H 7.090156 8.247363 8.557004 7.778496 6.542493 45 H 5.419005 6.518341 6.813476 6.092265 4.902043 46 H 6.434164 7.420870 7.299969 6.144542 4.914865 47 H 6.773744 7.929625 8.085241 7.122453 5.811281 48 H 7.826407 8.928558 8.928057 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608477 6.429635 7.194208 7.206751 33 H 3.141589 3.656984 4.065568 4.061791 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336218 9.142082 10.511768 11.159768 10.518180 38 H 10.051640 10.628418 12.013635 12.845582 12.382238 39 H 8.137892 8.171038 9.453981 10.588991 10.571217 40 H 5.884063 6.111598 7.450808 8.461090 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733615 5.439413 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012216 4.960222 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739702 8.543080 5.218980 5.204583 37 H 9.141247 8.386696 9.278483 5.635009 6.814616 38 H 11.036384 9.131577 10.904477 7.023347 8.939196 39 H 9.432232 7.372444 9.479942 5.012386 8.078924 40 H 7.115638 6.447232 7.558659 2.743519 5.623993 41 H 3.368800 5.267284 4.217324 3.169806 4.519809 42 H 3.389592 7.975397 4.828799 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023851 46 H 4.246712 7.401176 6.238240 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708447 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804674 10.087219 7.322785 5.421504 42 H 11.087156 12.242933 13.917230 11.564552 9.479899 43 H 9.721110 11.165608 13.133875 11.535418 9.225508 44 H 6.026059 7.104823 9.056878 8.291862 6.097301 45 H 4.824828 5.524790 7.339132 6.661955 4.586987 46 H 5.804355 6.869482 8.445809 6.372180 4.036743 47 H 5.371365 6.958474 8.858182 7.542245 5.155841 48 H 6.700587 8.106200 9.917874 8.081841 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829049135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3630 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2407 71. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000080 0.000000185 0.000000032 2 9 0.000000231 0.000000820 0.000000477 3 9 -0.000000020 0.000000750 0.000000110 4 8 -0.000000004 0.000000084 -0.000000111 5 7 0.000000192 0.000000028 0.000000524 6 7 0.000000443 -0.000000423 0.000000348 7 7 0.000000506 -0.000000128 0.000000765 8 7 -0.000000102 -0.000000137 -0.000000205 9 7 -0.000000392 -0.000001694 -0.000000854 10 6 0.000000455 -0.000000355 0.000000528 11 6 0.000000562 -0.000000018 0.000000644 12 6 0.000000307 0.000000097 0.000000344 13 6 0.000000104 0.000000389 0.000000139 14 6 -0.000000051 0.000000406 -0.000000021 15 6 -0.000000238 0.000000607 -0.000000198 16 6 -0.000000106 0.000000212 -0.000000108 17 6 -0.000000095 -0.000000110 -0.000000251 18 6 -0.000000231 -0.000000271 -0.000000094 19 6 -0.000000562 -0.000001362 -0.000000934 20 6 -0.000000221 -0.000000560 -0.000000362 21 6 -0.000000195 -0.000000784 -0.000000422 22 6 -0.000000086 -0.000001135 -0.000000568 23 6 -0.000000297 -0.000001164 -0.000000548 24 6 -0.000000377 -0.000000947 -0.000000537 25 6 -0.000000263 -0.000000671 -0.000000497 26 6 0.000000102 0.000000532 0.000000230 27 6 0.000000068 0.000000516 0.000000081 28 6 -0.000000000 0.000000783 0.000000213 29 6 0.000000163 0.000001003 0.000000381 30 6 0.000000237 0.000001014 0.000000440 31 6 0.000000131 0.000000840 0.000000347 32 1 0.000000464 -0.000000621 0.000000524 33 1 0.000000497 0.000000310 0.000000753 34 1 -0.000000078 -0.000000103 -0.000000021 35 1 0.000000019 0.000000606 0.000000145 36 1 -0.000000062 -0.000000230 -0.000000230 37 1 -0.000000106 -0.000000721 -0.000000303 38 1 -0.000000222 -0.000001228 -0.000000547 39 1 -0.000000436 -0.000000986 -0.000000729 40 1 -0.000000326 -0.000000475 -0.000000527 41 1 -0.000000052 0.000000343 -0.000000003 42 1 0.000000162 0.000001179 0.000000443 43 1 0.000000282 0.000001209 0.000000604 44 1 0.000000325 0.000000286 0.000000486 45 1 0.000000215 -0.000000034 0.000000350 46 1 -0.000000312 0.000000455 -0.000000357 47 1 -0.000000330 0.000000690 -0.000000313 48 1 -0.000000222 0.000000815 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001694 RMS 0.000000509 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 0.000000037 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= 4.09D-12 DEPred=-7.26D-12 R=-5.64D-01 Trust test=-5.64D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.78874510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968051D-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 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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-0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.062505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975531 6.693349 2 9 0 -1.999296 10.813147 2.800569 3 9 0 2.382604 9.366923 -0.039965 4 8 0 1.081472 8.427442 4.474812 5 7 0 1.112725 11.201106 5.092211 6 7 0 2.117576 10.929012 5.949304 7 7 0 2.699217 12.613279 4.557550 8 7 0 -0.488850 7.381081 6.490146 9 7 0 3.764182 4.213641 11.972959 10 6 0 3.042217 11.800592 5.588987 11 6 0 1.476774 12.202173 4.271329 12 6 0 -0.110678 10.433577 5.114465 13 6 0 -0.055619 9.193673 4.182002 14 6 0 -1.352210 8.341255 4.377535 15 6 0 -1.363535 7.116939 3.455187 16 6 0 -1.474794 7.893206 5.807154 17 6 0 -2.183720 7.277521 8.049443 18 6 0 -0.864190 7.032597 7.768888 19 6 0 2.979996 4.694082 11.262085 20 6 0 0.123379 6.438856 8.679760 21 6 0 -0.114973 6.362655 10.059543 22 6 0 0.815628 5.789173 10.909372 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268872 5.361879 9.013068 25 6 0 1.328581 5.934709 8.171801 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292711 1.975279 28 6 0 1.296071 9.724359 0.662989 29 6 0 0.330581 10.509363 0.053114 30 6 0 -0.787956 10.870535 0.796549 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996887 11.854824 6.094989 33 1 0 0.828051 12.596908 3.501734 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974563 4.140771 36 1 0 -2.733751 7.069968 8.956131 37 1 0 -1.028757 6.770077 10.479516 38 1 0 0.624113 5.737096 11.975690 39 1 0 3.197489 4.971170 8.610939 40 1 0 1.519656 5.988908 7.105915 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453416 10.828094 -0.975812 43 1 0 -1.575995 11.482673 0.371984 44 1 0 -0.940591 11.085153 4.835921 45 1 0 -0.253853 10.109003 6.146637 46 1 0 -0.481161 6.499086 3.637247 47 1 0 -2.256672 6.513191 3.635036 48 1 0 -1.363549 7.424949 2.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439566 3.884175 5.596075 2.841720 0.000000 6 N 5.924574 5.184264 6.195297 3.083097 1.348469 7 N 7.625225 5.329492 5.637040 4.488338 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371711 9 N 9.343261 12.684790 13.144406 9.009732 10.158719 10 C 7.206048 5.845270 6.167896 4.057591 2.080651 11 C 6.591849 4.021889 5.238934 3.800823 1.344810 12 C 4.083768 3.010826 5.824291 2.419702 1.444406 13 C 4.031163 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595720 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521315 4.976121 5.916611 18 C 2.540814 6.345488 8.773195 4.072117 5.333785 19 C 8.183771 11.568645 12.244535 7.975553 9.159443 20 C 3.979953 7.629225 9.471605 4.749107 6.043869 21 C 4.695789 8.720680 10.828831 6.073224 7.042175 22 C 6.069738 9.945692 11.625132 6.959504 7.950889 23 C 6.759701 10.211070 11.205365 6.762098 7.992360 24 C 6.292597 9.302082 9.900036 5.603871 7.127858 25 C 4.977781 7.982736 8.962375 4.465704 6.104540 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146140 30 C 6.920196 2.342378 3.607361 4.795110 4.708989 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991431 6.920442 6.814193 4.782423 3.122707 33 H 6.776747 3.415747 5.039154 4.289003 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241668 10.601077 6.039941 6.840436 37 H 4.419720 8.732387 11.359599 6.576960 7.296781 38 H 6.766782 10.808858 12.674538 7.981874 8.802070 39 H 7.118224 9.741441 9.737804 5.790587 7.452502 40 H 4.921523 7.361543 7.951054 3.614023 5.602464 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439581 44 H 4.149044 2.310304 6.145748 3.358953 2.072496 45 H 3.492320 3.839084 6.765770 2.721349 2.042557 46 H 4.205339 4.649289 5.472434 2.619522 5.173624 47 H 3.462981 4.387733 6.570564 3.938627 5.954221 48 H 4.608691 3.469749 4.877634 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424531 0.000000 9 N 9.170165 11.255060 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941738 0.000000 11 C 2.201628 1.321097 5.659483 11.329783 2.085210 12 C 2.430540 3.599550 3.369458 10.036985 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475973 10.045154 5.722378 15 C 5.733293 6.923216 3.169513 10.357367 6.774980 16 C 4.705470 6.423626 1.304161 8.888375 5.976508 17 C 6.020391 8.031606 2.305366 7.756215 7.336377 18 C 5.232959 7.358979 1.377499 6.858757 6.538024 19 C 8.236732 10.379947 6.482612 1.162374 9.093425 20 C 5.620829 7.858185 2.461103 5.390008 6.842566 21 C 6.536815 8.789875 3.730626 4.829831 7.715236 22 C 7.260529 9.511150 4.874976 3.508204 8.330747 23 C 7.182153 9.390763 5.085882 2.591264 8.158193 24 C 6.356296 8.521716 4.248217 3.509324 7.333445 25 C 5.523139 7.716525 2.867580 4.831462 6.634460 26 C 4.024333 4.365369 4.423073 11.339428 4.652795 27 C 4.398173 4.471402 5.180076 11.507104 4.775492 28 C 5.483720 5.047998 6.529369 12.820882 5.623631 29 C 6.175315 5.506981 7.203679 13.910731 6.298106 30 C 5.915778 5.416887 6.684519 13.782175 6.205054 31 C 4.908992 4.866018 5.359352 12.562632 5.432096 32 H 2.100039 2.150098 6.347627 9.643255 1.081838 33 H 3.230380 2.148552 6.153835 12.274432 3.145358 34 H 3.243614 5.022897 1.912373 8.158646 4.380868 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921489 3.349247 7.712522 8.190132 37 H 6.907892 9.116495 4.071843 5.633649 8.111484 38 H 8.093438 10.325539 5.833744 3.490123 9.132534 39 H 6.614105 8.664876 4.888203 3.492588 7.469759 40 H 5.108805 7.194986 2.520201 5.646024 6.196364 41 H 4.187987 4.537497 4.923209 10.699308 4.577850 42 H 7.122980 6.232864 8.277094 14.912505 7.123498 43 H 6.712340 6.088897 7.445592 14.694861 6.974674 44 H 3.258280 3.957381 4.081749 10.967674 4.116033 45 H 2.516949 4.185358 2.759489 9.211185 3.746535 46 H 5.632342 6.953065 2.986135 9.629656 6.658036 47 H 6.632447 7.913466 3.468440 10.538480 7.736456 48 H 6.078356 6.931868 4.176264 11.318947 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205938 4.782498 4.812229 3.912268 4.669654 18 C 6.666149 4.379544 4.264949 3.667700 4.343325 19 C 10.368305 8.960317 8.921258 8.914420 9.256573 20 C 7.381177 5.359470 5.277395 4.930073 5.474201 21 C 8.374786 6.405171 6.524084 6.142542 6.763532 22 C 9.253501 7.483947 7.589941 7.340131 7.878869 23 C 9.250477 7.671620 7.622055 7.537869 7.927693 24 C 8.360689 6.825209 6.589773 6.593715 6.867652 25 C 7.383546 5.626596 5.334357 5.232070 5.558022 26 C 3.298783 2.514297 1.523581 2.534667 2.995186 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121826 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581291 4.861188 5.902142 34 H 4.384362 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124987 5.740451 5.871527 4.948572 5.669222 37 H 8.621307 6.561088 6.817588 6.309310 7.040851 38 H 10.093633 8.347051 8.552867 8.271605 8.857408 39 H 8.607001 7.280603 6.930204 7.069578 7.210342 40 H 6.829449 5.136044 4.615331 4.607082 4.786758 41 H 4.007844 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058691 43 H 5.004195 5.073351 4.697584 5.095394 5.348918 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063066 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862250 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942047 3.762360 2.451474 2.423657 25 C 4.157666 3.762230 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757685 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123174 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546844 12.902632 9.541016 30 C 5.868765 8.213548 7.959215 12.722950 9.089298 31 C 4.527306 6.851782 6.606902 11.482582 7.761149 32 H 6.761402 7.935458 7.048821 8.888710 7.142676 33 H 5.722139 7.618943 7.213449 11.283110 8.076517 34 H 2.428648 4.176597 3.161358 7.096283 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826109 2.738009 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406809 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033083 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774737 8.661642 13.617500 9.866465 44 H 3.378933 5.135187 5.003133 9.874835 6.123333 45 H 2.552587 3.919483 3.531074 8.120772 4.475377 46 H 2.763942 4.792925 4.183515 8.565967 5.078980 47 H 2.689586 4.480681 4.392894 9.428876 5.578477 48 H 3.434301 5.703898 5.399619 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031549 9.072263 9.025008 7.915840 6.705363 27 C 8.696269 9.603525 9.356625 8.133953 7.049417 28 C 10.079054 10.986577 10.715478 9.471082 8.410991 29 C 10.840771 11.847945 11.703191 10.513531 9.372115 30 C 10.323611 11.430700 11.448780 10.353776 9.123402 31 C 8.969943 10.100831 10.180200 9.137475 7.875349 32 H 7.923951 8.372025 8.095482 7.325268 6.817680 33 H 9.097256 10.060741 10.115150 9.208497 8.151378 34 H 5.105016 5.998740 5.843245 4.725105 3.531871 35 H 6.800755 8.070037 8.397786 7.540985 6.166332 36 H 2.928448 4.248962 5.272057 5.286497 4.290284 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247965 9.040573 8.662396 7.387673 6.404449 42 H 11.918148 12.914314 12.740724 11.530529 10.411050 43 H 11.054319 12.213613 12.314744 11.265676 10.002681 44 H 7.090124 8.247333 8.556990 7.778500 6.542501 45 H 5.418970 6.518309 6.813462 6.092270 4.902053 46 H 6.434173 7.420878 7.299972 6.144540 4.914862 47 H 6.773759 7.929639 8.085247 7.122450 5.811275 48 H 7.826412 8.928563 8.928059 7.816281 6.534849 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623579 5.608459 6.429612 7.194187 7.206734 33 H 3.141606 3.657010 4.065594 4.061810 3.593031 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336194 9.142061 10.511747 11.159745 10.518155 38 H 10.051620 10.628400 12.013617 12.845564 12.382218 39 H 8.137908 8.171056 9.454000 10.589009 10.571233 40 H 5.884086 6.111622 7.450831 8.461112 8.304424 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957637 5.403757 48 H 2.662979 3.187355 3.924481 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471019 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012216 4.960236 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739707 8.543064 5.218979 5.204584 37 H 9.141221 8.386646 9.278423 5.634989 6.814606 38 H 11.036364 9.131530 10.904428 7.023331 8.939189 39 H 9.432247 7.372498 9.479984 5.012400 8.078929 40 H 7.115659 6.447295 7.558711 2.743547 5.624000 41 H 3.368800 5.267266 4.217352 3.169807 4.519809 42 H 3.389592 7.975374 4.828816 6.929638 6.059532 43 H 2.135645 7.996768 4.100767 6.553034 4.571490 44 H 2.804013 5.153285 2.682081 3.640361 2.559998 45 H 4.103362 4.595579 3.788892 2.553409 3.023854 46 H 4.246714 7.401171 6.238256 2.643506 3.062083 47 H 4.425519 8.584370 6.822382 3.876358 2.513193 48 H 3.063953 7.871544 5.722872 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306001 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301089 4.958710 4.304702 0.000000 40 H 4.762716 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804655 10.087203 7.322805 5.421530 42 H 11.087156 12.242911 13.917212 11.564570 9.479920 43 H 9.721108 11.165583 13.133854 11.535433 9.225526 44 H 6.026048 7.104774 9.056838 8.291879 6.097327 45 H 4.824820 5.524739 7.339091 6.661972 4.587018 46 H 5.804359 6.869493 8.445820 6.372174 4.036732 47 H 5.371373 6.958496 8.858202 7.542235 5.155824 48 H 6.700591 8.106206 9.917880 8.081839 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871891 5.983861 4.906835 4.821752 48 H 3.550199 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831420728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000031 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2362 1274. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000019 0.000000272 -0.000000098 2 9 0.000000275 0.000000810 0.000000491 3 9 -0.000000017 0.000000738 0.000000110 4 8 -0.000000071 0.000000090 0.000000061 5 7 0.000000577 -0.000000109 0.000000430 6 7 0.000000199 -0.000000236 0.000000464 7 7 0.000000574 -0.000000182 0.000000632 8 7 -0.000000135 -0.000000033 -0.000000161 9 7 -0.000000445 -0.000001699 -0.000000885 10 6 0.000000461 -0.000000443 0.000000573 11 6 0.000000363 0.000000153 0.000000672 12 6 0.000000186 0.000000173 0.000000389 13 6 0.000000020 0.000000169 0.000000124 14 6 -0.000000055 0.000000452 0.000000042 15 6 -0.000000243 0.000000612 -0.000000247 16 6 -0.000000118 0.000000174 -0.000000043 17 6 -0.000000121 -0.000000174 -0.000000076 18 6 -0.000000051 -0.000000256 -0.000000422 19 6 -0.000000320 -0.000001450 -0.000000720 20 6 -0.000000196 -0.000000582 -0.000000423 21 6 -0.000000183 -0.000000806 -0.000000317 22 6 -0.000000372 -0.000001042 -0.000000485 23 6 -0.000000285 -0.000001176 -0.000000706 24 6 -0.000000321 -0.000000915 -0.000000673 25 6 -0.000000302 -0.000000618 -0.000000527 26 6 0.000000072 0.000000557 0.000000197 27 6 -0.000000031 0.000000554 0.000000169 28 6 0.000000113 0.000000740 0.000000178 29 6 0.000000120 0.000001012 0.000000361 30 6 0.000000175 0.000001035 0.000000495 31 6 0.000000235 0.000000745 0.000000428 32 1 0.000000484 -0.000000621 0.000000543 33 1 0.000000535 0.000000281 0.000000749 34 1 -0.000000078 -0.000000003 -0.000000221 35 1 0.000000045 0.000000580 0.000000144 36 1 -0.000000178 -0.000000232 -0.000000167 37 1 -0.000000138 -0.000000774 -0.000000290 38 1 -0.000000242 -0.000001271 -0.000000516 39 1 -0.000000401 -0.000000968 -0.000000745 40 1 -0.000000293 -0.000000464 -0.000000477 41 1 -0.000000051 0.000000345 -0.000000017 42 1 0.000000161 0.000001188 0.000000409 43 1 0.000000288 0.000001211 0.000000588 44 1 0.000000348 0.000000294 0.000000544 45 1 0.000000259 -0.000000071 0.000000261 46 1 -0.000000330 0.000000446 -0.000000359 47 1 -0.000000306 0.000000703 -0.000000313 48 1 -0.000000227 0.000000787 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001699 RMS 0.000000509 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 0.000000036 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= -2.55D-11 DEPred=-1.06D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.76169467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.061167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975542 6.693355 2 9 0 -1.999297 10.813149 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427450 4.474814 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117570 10.929026 5.949314 7 7 0 2.699233 12.613269 4.557539 8 7 0 -0.488849 7.381089 6.490151 9 7 0 3.764180 4.213628 11.972956 10 6 0 3.042219 11.800596 5.588993 11 6 0 1.476790 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363538 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183718 7.277528 8.049447 18 6 0 -0.864188 7.032602 7.768892 19 6 0 2.979995 4.694073 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114988 6.362619 10.059541 22 6 0 0.815612 5.789134 10.909368 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268887 5.361910 9.013072 25 6 0 1.328597 5.934742 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724349 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438700 2.107757 32 1 0 3.996884 11.854832 6.095004 33 1 0 0.828077 12.596890 3.501705 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974570 4.140776 36 1 0 -2.733751 7.069975 8.956135 37 1 0 -1.028786 6.770013 10.479513 38 1 0 0.624084 5.737027 11.975682 39 1 0 3.197516 4.971227 8.610945 40 1 0 1.519684 5.988969 7.105924 41 1 0 1.957302 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481164 6.499091 3.637255 47 1 0 -2.256675 6.513197 3.635048 48 1 0 -1.363554 7.424951 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636072 4.240967 4.791533 0.000000 5 N 5.439567 3.884177 5.596079 2.841715 0.000000 6 N 5.924568 5.184268 6.195319 3.083105 1.348469 7 N 7.625227 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684797 13.144407 9.009736 10.158731 10 C 7.206044 5.845276 6.167914 4.057590 2.080651 11 C 6.591854 4.021895 5.238924 3.800810 1.344810 12 C 4.083770 3.010824 5.824292 2.419701 1.444407 13 C 4.031163 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916616 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159454 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720696 10.828841 6.073237 7.042209 22 C 6.069737 9.945707 11.625141 6.959516 7.950921 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292598 9.302077 9.900026 5.603863 7.127844 25 C 4.977783 7.982729 8.962363 4.465693 6.104521 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587693 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599935 1.353007 4.065834 3.683851 3.679086 32 H 7.991424 6.920448 6.814220 4.782425 3.122707 33 H 6.776758 3.415753 5.039125 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840441 37 H 4.419718 8.732414 11.359617 6.576981 7.296834 38 H 6.766780 10.808880 12.674553 7.981892 8.802115 39 H 7.118226 9.741428 9.737784 5.790570 7.452470 40 H 4.921526 7.361525 7.951031 3.613995 5.602419 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867517 4.503007 2.594725 5.988896 6.115128 43 H 7.361160 2.554501 4.507395 5.764526 5.439586 44 H 4.149050 2.310302 6.145748 3.358953 2.072497 45 H 3.492321 3.839081 6.765771 2.721348 2.042556 46 H 4.205336 4.649288 5.472429 2.619524 5.173623 47 H 3.462977 4.387732 6.570560 3.938629 5.954220 48 H 4.608689 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424528 0.000000 9 N 9.170177 11.255065 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941745 0.000000 11 C 2.201628 1.321097 5.659482 11.329791 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774983 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020389 8.031611 2.305366 7.756216 7.336375 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236742 10.379952 6.482613 1.162374 9.093431 20 C 5.620833 7.858188 2.461103 5.390008 6.842568 21 C 6.536846 8.789908 3.730630 4.829831 7.715267 22 C 7.260559 9.511182 4.874979 3.508204 8.330777 23 C 7.182162 9.390767 5.085882 2.591265 8.158197 24 C 6.356280 8.521689 4.248215 3.509325 7.333419 25 C 5.523117 7.716495 2.867577 4.831462 6.634430 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180075 11.507107 4.775505 28 C 5.483740 5.047999 6.529368 12.820885 5.623648 29 C 6.175332 5.506987 7.203679 13.910734 6.298122 30 C 5.915790 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347623 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243619 5.022888 1.912373 8.158651 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889743 8.921494 3.349247 7.712524 8.190131 37 H 6.907941 9.116553 4.071849 5.633648 8.111537 38 H 8.093483 10.325589 5.833748 3.490123 9.132581 39 H 6.614071 8.664825 4.888200 3.492589 7.469712 40 H 5.108755 7.194926 2.520195 5.646024 6.196306 41 H 4.188006 4.537491 4.923208 10.699310 4.577862 42 H 7.122998 6.232871 8.277093 14.912509 7.123516 43 H 6.712351 6.088907 7.445593 14.694867 6.974687 44 H 3.258277 3.957385 4.081756 10.967689 4.116032 45 H 2.516942 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986134 9.629652 6.658038 47 H 6.632450 7.913463 3.468437 10.538473 7.736457 48 H 6.078365 6.931866 4.176264 11.318945 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205946 4.782505 4.812232 3.912268 4.669651 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368313 8.960330 8.921264 8.914421 9.256569 20 C 7.381183 5.359480 5.277399 4.930074 5.474197 21 C 8.374821 6.405202 6.524100 6.142546 6.763524 22 C 9.253533 7.483976 7.589955 7.340135 7.878862 23 C 9.250484 7.671632 7.622061 7.537870 7.927690 24 C 8.360668 6.825203 6.589767 6.593712 6.867653 25 C 7.383521 5.626586 5.334348 5.232067 5.558023 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211919 6.626286 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066786 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124997 5.740458 5.871529 4.948571 5.669218 37 H 8.621364 6.561134 6.817613 6.309318 7.040842 38 H 10.093681 8.347089 8.552888 8.271610 8.857399 39 H 8.606960 7.280585 6.930190 7.069573 7.210345 40 H 6.829397 5.136013 4.615309 4.607075 4.786765 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058688 43 H 5.004200 5.073351 4.697584 5.095393 5.348916 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935453 7.048817 8.888714 7.142675 33 H 5.722139 7.618956 7.213456 11.283117 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183018 5.881495 4.632037 2.674445 3.407197 40 H 3.778868 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617505 9.866468 44 H 3.378938 5.135198 5.003144 9.874849 6.123346 45 H 2.552588 3.919490 3.531084 8.120788 4.475390 46 H 2.763942 4.792922 4.183512 8.565963 5.078975 47 H 2.689584 4.480675 4.392888 9.428870 5.578471 48 H 3.434301 5.703895 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031563 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356627 8.133944 7.049406 28 C 10.079066 10.986588 10.715479 9.471073 8.410981 29 C 10.840784 11.847957 11.703193 10.513523 9.372106 30 C 10.323625 11.430713 11.448784 10.353769 9.123393 31 C 8.969958 10.100845 10.180205 9.137469 7.875340 32 H 7.923979 8.372054 8.095485 7.325239 6.817648 33 H 9.097292 10.060774 10.115157 9.208476 8.151355 34 H 5.105028 5.998751 5.843249 4.725099 3.531861 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248959 5.272059 5.286503 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247975 9.040583 8.662397 7.387663 6.404437 42 H 11.918161 12.914326 12.740726 11.530520 10.411040 43 H 11.054334 12.213627 12.314749 11.265670 10.002673 44 H 7.090156 8.247363 8.557005 7.778497 6.542493 45 H 5.419005 6.518341 6.813477 6.092266 4.902044 46 H 6.434164 7.420869 7.299968 6.144541 4.914865 47 H 6.773744 7.929624 8.085241 7.122452 5.811280 48 H 7.826407 8.928558 8.928056 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429636 7.194209 7.206751 33 H 3.141589 3.656984 4.065567 4.061791 3.593020 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336218 9.142082 10.511767 11.159768 10.518180 38 H 10.051640 10.628418 12.013635 12.845582 12.382238 39 H 8.137892 8.171038 9.453982 10.588992 10.571218 40 H 5.884064 6.111598 7.450808 8.461090 8.304404 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439413 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012216 4.960222 0.000000 35 H 2.828393 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739701 8.543080 5.218980 5.204583 37 H 9.141246 8.386695 9.278482 5.635008 6.814616 38 H 11.036384 9.131577 10.904477 7.023347 8.939196 39 H 9.432232 7.372447 9.479943 5.012387 8.078924 40 H 7.115639 6.447234 7.558660 2.743520 5.623993 41 H 3.368800 5.267284 4.217324 3.169807 4.519809 42 H 3.389592 7.975398 4.828798 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595574 3.788897 2.553411 3.023851 46 H 4.246712 7.401176 6.238240 2.643506 3.062083 47 H 4.425517 8.584372 6.822374 3.876356 2.513193 48 H 3.063951 7.871553 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708447 2.457144 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804674 10.087219 7.322786 5.421504 42 H 11.087156 12.242933 13.917230 11.564553 9.479900 43 H 9.721110 11.165608 13.133875 11.535418 9.225508 44 H 6.026059 7.104823 9.056878 8.291863 6.097302 45 H 4.824827 5.524790 7.339132 6.661956 4.586988 46 H 5.804356 6.869482 8.445809 6.372179 4.036742 47 H 5.371366 6.958474 8.858182 7.542243 5.155840 48 H 6.700587 8.106200 9.917874 8.081841 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130732 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829037415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000032 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2579. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2072 1033. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2579. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000080 0.000000160 0.000000086 2 9 0.000000217 0.000000823 0.000000484 3 9 -0.000000035 0.000000755 0.000000124 4 8 0.000000025 0.000000091 -0.000000161 5 7 0.000000088 0.000000054 0.000000476 6 7 0.000000527 -0.000000477 0.000000419 7 7 0.000000438 -0.000000183 0.000000798 8 7 -0.000000003 -0.000000195 -0.000000135 9 7 -0.000000449 -0.000001656 -0.000000907 10 6 0.000000460 -0.000000291 0.000000469 11 6 0.000000680 0.000000030 0.000000631 12 6 0.000000303 0.000000065 0.000000330 13 6 0.000000122 0.000000406 0.000000169 14 6 -0.000000023 0.000000403 -0.000000068 15 6 -0.000000241 0.000000600 -0.000000197 16 6 -0.000000199 0.000000252 -0.000000154 17 6 -0.000000038 -0.000000107 -0.000000304 18 6 -0.000000322 -0.000000278 0.000000002 19 6 -0.000000249 -0.000001560 -0.000000651 20 6 -0.000000237 -0.000000547 -0.000000357 21 6 -0.000000199 -0.000000766 -0.000000529 22 6 -0.000000267 -0.000001051 -0.000000515 23 6 -0.000000427 -0.000001087 -0.000000639 24 6 -0.000000354 -0.000000931 -0.000000752 25 6 -0.000000337 -0.000000640 -0.000000483 26 6 0.000000097 0.000000527 0.000000254 27 6 0.000000119 0.000000502 0.000000039 28 6 -0.000000019 0.000000798 0.000000197 29 6 0.000000169 0.000000993 0.000000404 30 6 0.000000270 0.000001006 0.000000410 31 6 0.000000087 0.000000878 0.000000316 32 1 0.000000450 -0.000000630 0.000000524 33 1 0.000000487 0.000000302 0.000000758 34 1 -0.000000096 -0.000000121 0.000000020 35 1 0.000000004 0.000000619 0.000000147 36 1 -0.000000035 -0.000000221 -0.000000266 37 1 -0.000000081 -0.000000731 -0.000000296 38 1 -0.000000197 -0.000001243 -0.000000506 39 1 -0.000000393 -0.000001009 -0.000000713 40 1 -0.000000314 -0.000000483 -0.000000522 41 1 -0.000000052 0.000000339 0.000000007 42 1 0.000000160 0.000001176 0.000000454 43 1 0.000000282 0.000001206 0.000000612 44 1 0.000000312 0.000000295 0.000000473 45 1 0.000000210 -0.000000041 0.000000381 46 1 -0.000000302 0.000000454 -0.000000351 47 1 -0.000000337 0.000000690 -0.000000308 48 1 -0.000000221 0.000000825 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000047 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= -2.96D-11 DEPred=-1.06D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.82677090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-1.347926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975532 6.693349 2 9 0 -1.999296 10.813146 2.800569 3 9 0 2.382605 9.366924 -0.039965 4 8 0 1.081473 8.427442 4.474812 5 7 0 1.112724 11.201106 5.092211 6 7 0 2.117577 10.929012 5.949303 7 7 0 2.699214 12.613282 4.557550 8 7 0 -0.488850 7.381080 6.490145 9 7 0 3.764181 4.213639 11.972959 10 6 0 3.042216 11.800593 5.588986 11 6 0 1.476771 12.202174 4.271330 12 6 0 -0.110678 10.433577 5.114466 13 6 0 -0.055619 9.193673 4.182002 14 6 0 -1.352209 8.341254 4.377535 15 6 0 -1.363533 7.116938 3.455187 16 6 0 -1.474794 7.893206 5.807154 17 6 0 -2.183719 7.277522 8.049443 18 6 0 -0.864190 7.032597 7.768888 19 6 0 2.979995 4.694081 11.262085 20 6 0 0.123379 6.438855 8.679760 21 6 0 -0.114971 6.362659 10.059543 22 6 0 0.815629 5.789177 10.909372 23 6 0 2.015262 5.284085 10.388635 24 6 0 2.268869 5.361874 9.013067 25 6 0 1.328579 5.934704 8.171800 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182927 9.292711 1.975279 28 6 0 1.296072 9.724361 0.662989 29 6 0 0.330581 10.509364 0.053115 30 6 0 -0.787955 10.870535 0.796549 31 6 0 -0.899099 10.438702 2.107760 32 1 0 3.996887 11.854826 6.094986 33 1 0 0.828047 12.596910 3.501736 34 1 0 0.904311 7.985722 5.327958 35 1 0 -2.211718 8.974562 4.140770 36 1 0 -2.733751 7.069969 8.956131 37 1 0 -1.028753 6.770086 10.479517 38 1 0 0.624116 5.737104 11.975691 39 1 0 3.197485 4.971161 8.610938 40 1 0 1.519652 5.988899 7.105913 41 1 0 1.957307 8.680206 2.419940 42 1 0 0.453417 10.828095 -0.975811 43 1 0 -1.575994 11.482674 0.371984 44 1 0 -0.940592 11.085151 4.835922 45 1 0 -0.253853 10.109002 6.146638 46 1 0 -0.481159 6.499085 3.637247 47 1 0 -2.256671 6.513190 3.635036 48 1 0 -1.363547 7.424948 2.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709837 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439565 3.884174 5.596075 2.841720 0.000000 6 N 5.924574 5.184264 6.195295 3.083097 1.348469 7 N 7.625224 5.329490 5.637040 4.488339 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371712 9 N 9.343262 12.684790 13.144407 9.009732 10.158721 10 C 7.206048 5.845269 6.167894 4.057592 2.080651 11 C 6.591847 4.021888 5.238935 3.800825 1.344810 12 C 4.083766 3.010826 5.824291 2.419702 1.444406 13 C 4.031163 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712794 3.807188 5.595720 2.955522 5.048974 16 C 1.735020 4.223826 7.158224 2.931731 4.260118 17 C 1.713265 6.331297 9.521315 4.976121 5.916610 18 C 2.540814 6.345488 8.773195 4.072117 5.333785 19 C 8.183771 11.568645 12.244536 7.975553 9.159444 20 C 3.979953 7.629224 9.471605 4.749107 6.043869 21 C 4.695789 8.720678 10.828830 6.073222 7.042173 22 C 6.069738 9.945691 11.625131 6.959503 7.950887 23 C 6.759701 10.211070 11.205365 6.762098 7.992361 24 C 6.292596 9.302083 9.900038 5.603872 7.127862 25 C 4.977781 7.982737 8.962377 4.465706 6.104544 26 C 5.259927 2.372855 3.623704 2.356658 3.012483 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146139 30 C 6.920195 2.342378 3.607361 4.795110 4.708989 31 C 5.599934 1.353007 4.065834 3.683852 3.679082 32 H 7.991431 6.920440 6.814190 4.782423 3.122707 33 H 6.776745 3.415746 5.039157 4.289005 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241667 10.601077 6.039941 6.840434 37 H 4.419720 8.732384 11.359596 6.576957 7.296776 38 H 6.766782 10.808856 12.674536 7.981872 8.802066 39 H 7.118224 9.741443 9.737807 5.790589 7.452509 40 H 4.921522 7.361545 7.951057 3.614026 5.602472 41 H 6.555861 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115122 43 H 7.361159 2.554501 4.507395 5.764526 5.439580 44 H 4.149041 2.310304 6.145748 3.358953 2.072496 45 H 3.492319 3.839084 6.765770 2.721349 2.042557 46 H 4.205339 4.649289 5.472434 2.619521 5.173624 47 H 3.462982 4.387733 6.570564 3.938627 5.954221 48 H 4.608692 3.469749 4.877634 3.355594 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435515 6.424533 0.000000 9 N 9.170167 11.255063 7.627726 0.000000 10 C 1.320773 1.357193 5.728230 9.941741 0.000000 11 C 2.201628 1.321097 5.659484 11.329785 2.085210 12 C 2.430540 3.599550 3.369458 10.036986 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722379 15 C 5.733293 6.923216 3.169513 10.357366 6.774980 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031606 2.305366 7.756216 7.336377 18 C 5.232960 7.358980 1.377499 6.858757 6.538025 19 C 8.236734 10.379951 6.482612 1.162374 9.093428 20 C 5.620830 7.858187 2.461103 5.390008 6.842568 21 C 6.536813 8.789872 3.730626 4.829831 7.715234 22 C 7.260527 9.511149 4.874976 3.508204 8.330746 23 C 7.182155 9.390766 5.085882 2.591265 8.158195 24 C 6.356301 8.521722 4.248217 3.509325 7.333451 25 C 5.523145 7.716531 2.867580 4.831462 6.634466 26 C 4.024332 4.365368 4.423073 11.339429 4.652794 27 C 4.398171 4.471402 5.180076 11.507104 4.775490 28 C 5.483718 5.047997 6.529369 12.820882 5.623629 29 C 6.175313 5.506980 7.203679 13.910731 6.298104 30 C 5.915776 5.416885 6.684519 13.782175 6.205052 31 C 4.908990 4.866017 5.359353 12.562633 5.432094 32 H 2.100039 2.150098 6.347629 9.643259 1.081838 33 H 3.230380 2.148552 6.153836 12.274434 3.145358 34 H 3.243615 5.022899 1.912374 8.158646 4.380869 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889746 8.921488 3.349247 7.712522 8.190132 37 H 6.907887 9.116490 4.071842 5.633650 8.111479 38 H 8.093435 10.325535 5.833743 3.490123 9.132531 39 H 6.614113 8.664886 4.888204 3.492588 7.469769 40 H 5.108813 7.194996 2.520202 5.646025 6.196375 41 H 4.187985 4.537498 4.923209 10.699308 4.577849 42 H 7.122978 6.232862 8.277094 14.912506 7.123496 43 H 6.712339 6.088895 7.445593 14.694861 6.974672 44 H 3.258281 3.957381 4.081748 10.967674 4.116033 45 H 2.516949 4.185358 2.759489 9.211184 3.746535 46 H 5.632342 6.953066 2.986135 9.629656 6.658036 47 H 6.632447 7.913466 3.468440 10.538480 7.736456 48 H 6.078355 6.931868 4.176264 11.318947 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881586 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965487 2.519205 1.503191 2.479258 17 C 7.205937 4.782496 4.812229 3.912268 4.669655 18 C 6.666149 4.379544 4.264949 3.667700 4.343325 19 C 10.368308 8.960317 8.921259 8.914420 9.256572 20 C 7.381177 5.359469 5.277395 4.930073 5.474201 21 C 8.374783 6.405168 6.524083 6.142541 6.763532 22 C 9.253499 7.483945 7.589939 7.340131 7.878869 23 C 9.250479 7.671620 7.622055 7.537869 7.927693 24 C 8.360694 6.825211 6.589774 6.593715 6.867651 25 C 7.383551 5.626599 5.334358 5.232070 5.558020 26 C 3.298783 2.514297 1.523581 2.534667 2.995186 27 C 3.717952 3.581827 2.532475 3.619810 3.661773 28 C 4.380906 4.722031 3.806855 4.766993 4.654946 29 C 4.687505 5.081115 4.350621 5.121826 5.094377 30 C 4.356185 4.392499 3.848308 4.420306 4.635638 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581292 4.861188 5.902143 34 H 4.384363 2.658528 1.921933 2.474185 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124985 5.740449 5.871526 4.948572 5.669223 37 H 8.621301 6.561082 6.817585 6.309309 7.040852 38 H 10.093629 8.347047 8.552865 8.271604 8.857408 39 H 8.607009 7.280607 6.930207 7.069578 7.210340 40 H 6.829458 5.136048 4.615334 4.607082 4.786756 41 H 4.007845 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058691 43 H 5.004194 5.073351 4.697584 5.095394 5.348918 44 H 2.722159 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063067 4.218963 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862250 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719587 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157666 3.762230 2.485144 3.717012 1.401678 26 C 3.860751 6.240825 5.750403 10.284731 6.757685 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123174 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983750 8.546844 12.902632 9.541016 30 C 5.868765 8.213548 7.959214 12.722951 9.089298 31 C 4.527305 6.851781 6.606901 11.482583 7.761149 32 H 6.761403 7.935459 7.048823 8.888714 7.142679 33 H 5.722138 7.618941 7.213448 11.283111 8.076518 34 H 2.428648 4.176597 3.161358 7.096283 3.773226 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214994 6.603724 2.939026 37 H 4.826109 2.738010 2.728278 4.581733 2.162463 38 H 6.863312 5.066780 4.646563 2.673443 3.406810 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774736 8.661642 13.617501 9.866464 44 H 3.378932 5.135185 5.003132 9.874834 6.123332 45 H 2.552587 3.919481 3.531073 8.120772 4.475376 46 H 2.763942 4.792926 4.183516 8.565966 5.078979 47 H 2.689586 4.480682 4.392895 9.428876 5.578477 48 H 3.434301 5.703899 5.399619 10.234307 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031547 9.072262 9.025008 7.915841 6.705364 27 C 8.696268 9.603524 9.356625 8.133954 7.049419 28 C 10.079053 10.986576 10.715478 9.471084 8.410993 29 C 10.840770 11.847943 11.703191 10.513532 9.372117 30 C 10.323609 11.430699 11.448780 10.353777 9.123403 31 C 8.969941 10.100829 10.180200 9.137476 7.875350 32 H 7.923950 8.372025 8.095486 7.325276 6.817688 33 H 9.097252 10.060738 10.115151 9.208501 8.151382 34 H 5.105014 5.998738 5.843245 4.725106 3.531872 35 H 6.800755 8.070037 8.397786 7.540985 6.166332 36 H 2.928449 4.248962 5.272057 5.286496 4.290283 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247964 9.040572 8.662396 7.387674 6.404450 42 H 11.918147 12.914313 12.740724 11.530530 10.411051 43 H 11.054317 12.213612 12.314744 11.265677 10.002682 44 H 7.090120 8.247330 8.556990 7.778502 6.542502 45 H 5.418967 6.518306 6.813461 6.092271 4.902055 46 H 6.434173 7.420878 7.299971 6.144538 4.914860 47 H 6.773761 7.929640 8.085247 7.122448 5.811273 48 H 7.826412 8.928563 8.928058 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623578 5.608457 6.429610 7.194184 7.206732 33 H 3.141607 3.657012 4.065596 4.061811 3.593031 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336191 9.142058 10.511744 11.159743 10.518153 38 H 10.051618 10.628398 12.013616 12.845562 12.382216 39 H 8.137910 8.171059 9.454003 10.589011 10.571235 40 H 5.884089 6.111625 7.450834 8.461114 8.304426 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439418 5.222381 47 H 4.004460 4.723491 5.636192 5.957637 5.403757 48 H 2.662979 3.187355 3.924481 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471017 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012217 4.960238 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849490 8.739707 8.543062 5.218979 5.204584 37 H 9.141218 8.386641 9.278417 5.634987 6.814605 38 H 11.036362 9.131527 10.904423 7.023329 8.939188 39 H 9.432249 7.372510 9.479991 5.012403 8.078929 40 H 7.115661 6.447307 7.558718 2.743551 5.624000 41 H 3.368800 5.267264 4.217355 3.169807 4.519809 42 H 3.389592 7.975370 4.828818 6.929639 6.059532 43 H 2.135645 7.996765 4.100766 6.553034 4.571489 44 H 2.804013 5.153285 2.682080 3.640361 2.559997 45 H 4.103362 4.595580 3.788892 2.553409 3.023855 46 H 4.246714 7.401171 6.238257 2.643505 3.062083 47 H 4.425519 8.584370 6.822383 3.876357 2.513193 48 H 3.063954 7.871543 5.722873 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306004 0.000000 38 H 4.708455 2.457146 0.000000 39 H 6.301088 4.958710 4.304702 0.000000 40 H 4.762715 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804652 10.087202 7.322808 5.421533 42 H 11.087155 12.242908 13.917210 11.564573 9.479923 43 H 9.721108 11.165580 13.133852 11.535435 9.225529 44 H 6.026046 7.104768 9.056833 8.291882 6.097331 45 H 4.824818 5.524733 7.339086 6.661975 4.587022 46 H 5.804360 6.869494 8.445821 6.372172 4.036729 47 H 5.371374 6.958498 8.858204 7.542232 5.155820 48 H 6.700592 8.106207 9.917881 8.081837 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490737 6.394847 6.057785 4.762342 4.402295 47 H 4.891832 6.871891 5.983861 4.906834 4.821752 48 H 3.550199 5.130736 4.544284 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831115013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000034 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2452 580. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000017 0.000000287 -0.000000129 2 9 0.000000288 0.000000807 0.000000485 3 9 -0.000000003 0.000000734 0.000000097 4 8 -0.000000092 0.000000088 0.000000091 5 7 0.000000621 -0.000000142 0.000000458 6 7 0.000000159 -0.000000191 0.000000429 7 7 0.000000633 -0.000000159 0.000000624 8 7 -0.000000216 0.000000021 -0.000000236 9 7 -0.000000449 -0.000001698 -0.000000888 10 6 0.000000449 -0.000000477 0.000000597 11 6 0.000000304 0.000000137 0.000000681 12 6 0.000000183 0.000000188 0.000000401 13 6 0.000000000 0.000000161 0.000000100 14 6 -0.000000073 0.000000460 0.000000070 15 6 -0.000000239 0.000000610 -0.000000249 16 6 -0.000000028 0.000000130 0.000000004 17 6 -0.000000175 -0.000000176 -0.000000038 18 6 0.000000016 -0.000000241 -0.000000520 19 6 -0.000000405 -0.000001394 -0.000000795 20 6 -0.000000167 -0.000000600 -0.000000405 21 6 -0.000000164 -0.000000823 -0.000000284 22 6 -0.000000300 -0.000001078 -0.000000497 23 6 -0.000000279 -0.000001179 -0.000000711 24 6 -0.000000326 -0.000000922 -0.000000589 25 6 -0.000000280 -0.000000627 -0.000000521 26 6 0.000000069 0.000000565 0.000000179 27 6 -0.000000075 0.000000566 0.000000208 28 6 0.000000133 0.000000724 0.000000191 29 6 0.000000112 0.000001023 0.000000344 30 6 0.000000151 0.000001041 0.000000516 31 6 0.000000277 0.000000706 0.000000459 32 1 0.000000491 -0.000000617 0.000000544 33 1 0.000000530 0.000000288 0.000000737 34 1 -0.000000062 0.000000006 -0.000000247 35 1 0.000000055 0.000000568 0.000000146 36 1 -0.000000206 -0.000000238 -0.000000129 37 1 -0.000000154 -0.000000772 -0.000000285 38 1 -0.000000243 -0.000001272 -0.000000530 39 1 -0.000000415 -0.000000959 -0.000000741 40 1 -0.000000293 -0.000000461 -0.000000471 41 1 -0.000000052 0.000000347 -0.000000023 42 1 0.000000163 0.000001191 0.000000397 43 1 0.000000286 0.000001214 0.000000582 44 1 0.000000358 0.000000292 0.000000553 45 1 0.000000269 -0.000000062 0.000000233 46 1 -0.000000342 0.000000449 -0.000000364 47 1 -0.000000300 0.000000703 -0.000000316 48 1 -0.000000227 0.000000781 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000046 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 7.23D-11 DEPred=-1.35D-11 R=-5.36D+00 Trust test=-5.36D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.94853116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 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0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.461601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975543 6.693356 2 9 0 -1.999297 10.813150 2.800566 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427450 4.474815 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117569 10.929027 5.949315 7 7 0 2.699233 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764180 4.213627 11.972955 10 6 0 3.042218 11.800597 5.588994 11 6 0 1.476791 12.202163 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352210 8.341262 4.377541 15 6 0 -1.363538 7.116944 3.455195 16 6 0 -1.474793 7.893217 5.807160 17 6 0 -2.183718 7.277528 8.049448 18 6 0 -0.864188 7.032603 7.768892 19 6 0 2.979995 4.694072 11.262082 20 6 0 0.123380 6.438857 8.679763 21 6 0 -0.114989 6.362618 10.059540 22 6 0 0.815611 5.789132 10.909367 23 6 0 2.015263 5.284079 10.388634 24 6 0 2.268888 5.361911 9.013072 25 6 0 1.328598 5.934744 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724348 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870527 0.796544 31 6 0 -0.899101 10.438700 2.107756 32 1 0 3.996883 11.854833 6.095005 33 1 0 0.828079 12.596888 3.501703 34 1 0 0.904310 7.985732 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069977 8.956135 37 1 0 -1.028786 6.770010 10.479512 38 1 0 0.624083 5.737024 11.975682 39 1 0 3.197517 4.971229 8.610945 40 1 0 1.519685 5.988971 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828077 -0.975819 43 1 0 -1.575999 11.482665 0.371977 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481164 6.499091 3.637255 47 1 0 -2.256675 6.513197 3.635049 48 1 0 -1.363555 7.424951 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636072 4.240967 4.791532 0.000000 5 N 5.439567 3.884178 5.596079 2.841715 0.000000 6 N 5.924567 5.184268 6.195321 3.083105 1.348469 7 N 7.625226 5.329500 5.637039 4.488326 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684797 13.144407 9.009736 10.158732 10 C 7.206043 5.845276 6.167916 4.057590 2.080651 11 C 6.591854 4.021895 5.238923 3.800809 1.344810 12 C 4.083770 3.010824 5.824292 2.419701 1.444407 13 C 4.031163 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916616 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568652 12.244536 7.975557 9.159454 20 C 3.979953 7.629229 9.471604 4.749109 6.043877 21 C 4.695788 8.720697 10.828841 6.073238 7.042210 22 C 6.069737 9.945708 11.625141 6.959517 7.950922 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292599 9.302077 9.900025 5.603862 7.127843 25 C 4.977783 7.982728 8.962363 4.465693 6.104520 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647007 3.655433 28 C 7.587693 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599935 1.353007 4.065834 3.683851 3.679086 32 H 7.991423 6.920448 6.814222 4.782425 3.122707 33 H 6.776758 3.415753 5.039122 4.288982 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840441 37 H 4.419718 8.732415 11.359618 6.576982 7.296836 38 H 6.766780 10.808881 12.674553 7.981892 8.802116 39 H 7.118226 9.741428 9.737783 5.790569 7.452469 40 H 4.921526 7.361524 7.951030 3.613994 5.602418 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867517 4.503007 2.594725 5.988896 6.115128 43 H 7.361160 2.554501 4.507395 5.764526 5.439586 44 H 4.149050 2.310302 6.145748 3.358953 2.072497 45 H 3.492320 3.839081 6.765771 2.721348 2.042556 46 H 4.205337 4.649288 5.472429 2.619524 5.173623 47 H 3.462977 4.387732 6.570560 3.938629 5.954220 48 H 4.608689 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170178 11.255065 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941745 0.000000 11 C 2.201628 1.321097 5.659482 11.329791 2.085211 12 C 2.430539 3.599551 3.369463 10.037000 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286286 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733300 6.923212 3.169512 10.357363 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020388 8.031610 2.305366 7.756216 7.336374 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236743 10.379952 6.482613 1.162374 9.093431 20 C 5.620833 7.858188 2.461103 5.390009 6.842567 21 C 6.536846 8.789909 3.730630 4.829831 7.715268 22 C 7.260560 9.511182 4.874979 3.508204 8.330778 23 C 7.182162 9.390767 5.085883 2.591265 8.158197 24 C 6.356279 8.521688 4.248215 3.509325 7.333418 25 C 5.523116 7.716493 2.867577 4.831462 6.634429 26 C 4.024346 4.365369 4.423074 11.339434 4.652805 27 C 4.398193 4.471400 5.180075 11.507107 4.775506 28 C 5.483741 5.047999 6.529368 12.820885 5.623649 29 C 6.175333 5.506988 7.203679 13.910735 6.298124 30 C 5.915791 5.416895 6.684520 13.782180 6.205069 31 C 4.909002 4.866024 5.359353 12.562638 5.432106 32 H 2.100039 2.150098 6.347622 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243620 5.022887 1.912373 8.158651 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889742 8.921494 3.349247 7.712525 8.190130 37 H 6.907942 9.116555 4.071849 5.633648 8.111538 38 H 8.093484 10.325591 5.833748 3.490123 9.132583 39 H 6.614070 8.664823 4.888200 3.492589 7.469710 40 H 5.108754 7.194923 2.520195 5.646024 6.196304 41 H 4.188008 4.537490 4.923207 10.699310 4.577863 42 H 7.122999 6.232872 8.277093 14.912509 7.123518 43 H 6.712351 6.088908 7.445593 14.694867 6.974688 44 H 3.258277 3.957385 4.081756 10.967690 4.116032 45 H 2.516942 4.185358 2.759495 9.211201 3.746531 46 H 5.632351 6.953058 2.986134 9.629652 6.658038 47 H 6.632451 7.913462 3.468437 10.538473 7.736457 48 H 6.078365 6.931866 4.176264 11.318945 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782505 4.812232 3.912267 4.669651 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368313 8.960331 8.921264 8.914422 9.256569 20 C 7.381183 5.359481 5.277399 4.930074 5.474197 21 C 8.374822 6.405203 6.524101 6.142546 6.763524 22 C 9.253535 7.483977 7.589956 7.340135 7.878861 23 C 9.250485 7.671633 7.622061 7.537870 7.927690 24 C 8.360667 6.825203 6.589767 6.593712 6.867653 25 C 7.383520 5.626586 5.334348 5.232067 5.558023 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581828 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856943 3.581279 4.861183 5.902130 34 H 4.384351 2.658530 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.124997 5.740458 5.871529 4.948571 5.669218 37 H 8.621366 6.561136 6.817614 6.309318 7.040842 38 H 10.093683 8.347091 8.552889 8.271610 8.857398 39 H 8.606958 7.280585 6.930190 7.069573 7.210345 40 H 6.829394 5.136013 4.615308 4.607075 4.786765 41 H 4.007829 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722166 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284736 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482588 7.761152 32 H 6.761397 7.935451 7.048817 8.888714 7.142674 33 H 5.722139 7.618956 7.213456 11.283117 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033089 2.685432 4.591614 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050685 9.623495 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617506 9.866468 44 H 3.378938 5.135198 5.003144 9.874850 6.123347 45 H 2.552588 3.919490 3.531084 8.120789 4.475391 46 H 2.763942 4.792922 4.183512 8.565962 5.078975 47 H 2.689584 4.480674 4.392888 9.428869 5.578470 48 H 3.434301 5.703895 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356627 8.133943 7.049406 28 C 10.079066 10.986588 10.715479 9.471072 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123393 31 C 8.969958 10.100845 10.180205 9.137469 7.875340 32 H 7.923980 8.372054 8.095484 7.325238 6.817647 33 H 9.097293 10.060775 10.115157 9.208475 8.151354 34 H 5.105029 5.998751 5.843249 4.725099 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272060 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002673 44 H 7.090157 8.247365 8.557005 7.778497 6.542493 45 H 5.419006 6.518342 6.813477 6.092266 4.902044 46 H 6.434163 7.420868 7.299967 6.144540 4.914864 47 H 6.773743 7.929624 8.085240 7.122452 5.811280 48 H 7.826406 8.928557 8.928056 7.816280 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608479 6.429638 7.194211 7.206752 33 H 3.141587 3.656982 4.065565 4.061789 3.593020 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336219 9.142083 10.511768 11.159768 10.518181 38 H 10.051641 10.628418 12.013635 12.845583 12.382239 39 H 8.137892 8.171038 9.453981 10.588991 10.571217 40 H 5.884063 6.111597 7.450807 8.461089 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439413 5.222377 47 H 4.004459 4.723488 5.636188 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012216 4.960221 0.000000 35 H 2.828393 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739699 8.543080 5.218979 5.204583 37 H 9.141247 8.386696 9.278485 5.635009 6.814617 38 H 11.036385 9.131578 10.904479 7.023347 8.939196 39 H 9.432232 7.372445 9.479941 5.012386 8.078923 40 H 7.115638 6.447232 7.558658 2.743519 5.623993 41 H 3.368800 5.267286 4.217321 3.169806 4.519809 42 H 3.389592 7.975400 4.828796 6.929638 6.059532 43 H 2.135646 7.996785 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682091 3.640363 2.560000 45 H 4.103360 4.595574 3.788897 2.553411 3.023851 46 H 4.246712 7.401177 6.238239 2.643506 3.062083 47 H 4.425517 8.584373 6.822374 3.876356 2.513193 48 H 3.063951 7.871553 5.722858 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708446 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804674 10.087219 7.322785 5.421503 42 H 11.087156 12.242934 13.917231 11.564552 9.479899 43 H 9.721110 11.165609 13.133876 11.535417 9.225507 44 H 6.026059 7.104825 9.056880 8.291863 6.097301 45 H 4.824827 5.524792 7.339134 6.661956 4.586987 46 H 5.804356 6.869481 8.445808 6.372178 4.036743 47 H 5.371366 6.958473 8.858181 7.542243 5.155841 48 H 6.700587 8.106200 9.917873 8.081840 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762345 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828933966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000036 -0.000003 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2942 913. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000186 0.000000020 2 9 0.000000238 0.000000817 0.000000465 3 9 -0.000000016 0.000000750 0.000000105 4 8 0.000000002 0.000000091 -0.000000147 5 7 0.000000167 0.000000107 0.000000511 6 7 0.000000467 -0.000000450 0.000000331 7 7 0.000000456 -0.000000079 0.000000706 8 7 -0.000000161 -0.000000145 -0.000000160 9 7 -0.000000415 -0.000001673 -0.000000878 10 6 0.000000446 -0.000000401 0.000000591 11 6 0.000000571 -0.000000091 0.000000650 12 6 0.000000342 0.000000073 0.000000345 13 6 0.000000111 0.000000447 0.000000142 14 6 -0.000000060 0.000000402 -0.000000014 15 6 -0.000000236 0.000000606 -0.000000198 16 6 -0.000000066 0.000000210 -0.000000119 17 6 -0.000000030 -0.000000110 -0.000000278 18 6 -0.000000197 -0.000000298 -0.000000048 19 6 -0.000000399 -0.000001474 -0.000000785 20 6 -0.000000252 -0.000000542 -0.000000377 21 6 -0.000000188 -0.000000779 -0.000000502 22 6 -0.000000158 -0.000001105 -0.000000540 23 6 -0.000000388 -0.000001110 -0.000000600 24 6 -0.000000381 -0.000000928 -0.000000662 25 6 -0.000000299 -0.000000659 -0.000000466 26 6 0.000000117 0.000000523 0.000000234 27 6 0.000000080 0.000000510 0.000000072 28 6 -0.000000013 0.000000781 0.000000231 29 6 0.000000168 0.000001005 0.000000371 30 6 0.000000237 0.000001014 0.000000438 31 6 0.000000101 0.000000860 0.000000349 32 1 0.000000479 -0.000000609 0.000000529 33 1 0.000000515 0.000000304 0.000000764 34 1 -0.000000079 -0.000000124 0.000000020 35 1 0.000000020 0.000000606 0.000000144 36 1 -0.000000056 -0.000000234 -0.000000224 37 1 -0.000000108 -0.000000730 -0.000000297 38 1 -0.000000214 -0.000001248 -0.000000533 39 1 -0.000000413 -0.000000984 -0.000000711 40 1 -0.000000318 -0.000000465 -0.000000523 41 1 -0.000000053 0.000000346 -0.000000005 42 1 0.000000162 0.000001177 0.000000444 43 1 0.000000282 0.000001208 0.000000606 44 1 0.000000322 0.000000283 0.000000475 45 1 0.000000206 -0.000000022 0.000000358 46 1 -0.000000310 0.000000455 -0.000000357 47 1 -0.000000336 0.000000685 -0.000000313 48 1 -0.000000221 0.000000817 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000509 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 0.000000032 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= -5.82D-11 DEPred=-1.46D-11 R= 3.98D+00 Trust test= 3.98D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.61628826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.014529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975536 6.693351 2 9 0 -1.999296 10.813148 2.800568 3 9 0 2.382601 9.366917 -0.039967 4 8 0 1.081472 8.427445 4.474813 5 7 0 1.112727 11.201108 5.092209 6 7 0 2.117574 10.929017 5.949308 7 7 0 2.699223 12.613275 4.557545 8 7 0 -0.488850 7.381084 6.490147 9 7 0 3.764181 4.213636 11.972957 10 6 0 3.042218 11.800594 5.588989 11 6 0 1.476780 12.202169 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341257 4.377537 15 6 0 -1.363536 7.116940 3.455190 16 6 0 -1.474794 7.893210 5.807156 17 6 0 -2.183719 7.277524 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694079 11.262084 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114979 6.362641 10.059542 22 6 0 0.815621 5.789158 10.909370 23 6 0 2.015263 5.284083 10.388635 24 6 0 2.268877 5.361891 9.013070 25 6 0 1.328587 5.934722 8.171803 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296068 9.724355 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996886 11.854827 6.094994 33 1 0 0.828061 12.596901 3.501723 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974566 4.140772 36 1 0 -2.733751 7.069971 8.956132 37 1 0 -1.028768 6.770052 10.479515 38 1 0 0.624101 5.737069 11.975687 39 1 0 3.197499 4.971192 8.610941 40 1 0 1.519667 5.988931 7.105918 41 1 0 1.957304 8.680204 2.419939 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575996 11.482670 0.371982 44 1 0 -0.940590 11.085157 4.835919 45 1 0 -0.253853 10.109008 6.146636 46 1 0 -0.481162 6.499088 3.637250 47 1 0 -2.256673 6.513193 3.635041 48 1 0 -1.363550 7.424950 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439566 3.884176 5.596077 2.841718 0.000000 6 N 5.924572 5.184266 6.195306 3.083100 1.348469 7 N 7.625225 5.329494 5.637040 4.488334 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371712 9 N 9.343262 12.684792 13.144406 9.009733 10.158724 10 C 7.206047 5.845272 6.167903 4.057591 2.080651 11 C 6.591850 4.021891 5.238930 3.800818 1.344810 12 C 4.083769 3.010825 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712793 3.807187 5.595718 2.955523 5.048973 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976121 5.916613 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183771 11.568647 12.244535 7.975554 9.159447 20 C 3.979953 7.629226 9.471604 4.749107 6.043871 21 C 4.695788 8.720686 10.828835 6.073229 7.042188 22 C 6.069738 9.945698 11.625135 6.959509 7.950901 23 C 6.759701 10.211072 11.205365 6.762098 7.992363 24 C 6.292597 9.302079 9.900032 5.603867 7.127852 25 C 4.977782 7.982733 8.962370 4.465700 6.104532 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833789 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599935 1.353007 4.065834 3.683852 3.679084 32 H 7.991428 6.920444 6.814203 4.782424 3.122707 33 H 6.776751 3.415749 5.039143 4.288996 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840437 37 H 4.419719 8.732398 11.359606 6.576968 7.296802 38 H 6.766781 10.808866 12.674543 7.981881 8.802087 39 H 7.118225 9.741436 9.737796 5.790580 7.452489 40 H 4.921524 7.361536 7.951045 3.614011 5.602446 41 H 6.555860 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149046 2.310303 6.145748 3.358953 2.072496 45 H 3.492320 3.839083 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472432 2.619522 5.173624 47 H 3.462980 4.387733 6.570562 3.938628 5.954221 48 H 4.608690 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170170 11.255062 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941740 0.000000 11 C 2.201628 1.321097 5.659483 11.329785 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407250 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722379 15 C 5.733296 6.923214 3.169513 10.357365 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020390 8.031608 2.305366 7.756216 7.336376 18 C 5.232960 7.358980 1.377499 6.858758 6.538024 19 C 8.236736 10.379949 6.482612 1.162374 9.093427 20 C 5.620831 7.858186 2.461103 5.390008 6.842567 21 C 6.536827 8.789888 3.730627 4.829831 7.715248 22 C 7.260541 9.511162 4.874977 3.508204 8.330759 23 C 7.182156 9.390765 5.085882 2.591265 8.158194 24 C 6.356290 8.521706 4.248216 3.509325 7.333435 25 C 5.523131 7.716513 2.867579 4.831462 6.634449 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398180 4.471401 5.180076 11.507105 4.775496 28 C 5.483728 5.047998 6.529368 12.820883 5.623638 29 C 6.175321 5.506983 7.203679 13.910732 6.298112 30 C 5.915782 5.416889 6.684519 13.782176 6.205059 31 C 4.908995 4.866020 5.359353 12.562634 5.432099 32 H 2.100039 2.150098 6.347626 9.643257 1.081838 33 H 3.230380 2.148552 6.153835 12.274435 3.145358 34 H 3.243616 5.022894 1.912373 8.158647 4.380868 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889745 8.921491 3.349247 7.712523 8.190132 37 H 6.907911 9.116518 4.071845 5.633649 8.111505 38 H 8.093456 10.325559 5.833745 3.490123 9.132553 39 H 6.614092 8.664856 4.888202 3.492588 7.469741 40 H 5.108785 7.194963 2.520199 5.646024 6.196342 41 H 4.187994 4.537495 4.923208 10.699308 4.577855 42 H 7.122987 6.232867 8.277094 14.912506 7.123505 43 H 6.712344 6.088900 7.445593 14.694863 6.974679 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759492 9.211190 3.746533 46 H 5.632345 6.953063 2.986134 9.629655 6.658037 47 H 6.632448 7.913465 3.468439 10.538478 7.736457 48 H 6.078359 6.931867 4.176264 11.318946 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479258 17 C 7.205941 4.782500 4.812230 3.912268 4.669653 18 C 6.666151 4.379547 4.264951 3.667700 4.343324 19 C 10.368308 8.960322 8.921260 8.914421 9.256571 20 C 7.381179 5.359473 5.277396 4.930073 5.474199 21 C 8.374799 6.405182 6.524090 6.142543 6.763529 22 C 9.253514 7.483958 7.589946 7.340132 7.878866 23 C 9.250480 7.671624 7.622057 7.537869 7.927692 24 C 8.360681 6.825206 6.589770 6.593713 6.867652 25 C 7.383536 5.626592 5.334353 5.232069 5.558022 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384358 2.658529 1.921933 2.474185 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124990 5.740453 5.871527 4.948571 5.669220 37 H 8.621329 6.561105 6.817598 6.309313 7.040848 38 H 10.093652 8.347065 8.552875 8.271607 8.857404 39 H 8.606985 7.280596 6.930198 7.069576 7.210343 40 H 6.829428 5.136031 4.615322 4.607079 4.786760 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722162 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284733 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851782 6.606902 11.482584 7.761150 32 H 6.761401 7.935456 7.048820 8.888712 7.142676 33 H 5.722139 7.618947 7.213451 11.283112 8.076520 34 H 2.428648 4.176597 3.161358 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738007 2.728279 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135190 5.003137 9.874840 6.123337 45 H 2.552588 3.919485 3.531078 8.120778 4.475382 46 H 2.763942 4.792924 4.183514 8.565965 5.078978 47 H 2.689585 4.480679 4.392892 9.428874 5.578475 48 H 3.434301 5.703897 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072268 9.025010 7.915836 6.705359 27 C 8.696273 9.603530 9.356625 8.133949 7.049413 28 C 10.079058 10.986581 10.715478 9.471078 8.410987 29 C 10.840776 11.847949 11.703191 10.513527 9.372111 30 C 10.323616 11.430705 11.448781 10.353773 9.123398 31 C 8.969948 10.100836 10.180202 9.137472 7.875345 32 H 7.923963 8.372037 8.095484 7.325257 6.817668 33 H 9.097269 10.060753 10.115152 9.208488 8.151368 34 H 5.105020 5.998744 5.843246 4.725102 3.531866 35 H 6.800757 8.070039 8.397786 7.540984 6.166330 36 H 2.928446 4.248960 5.272058 5.286499 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247969 9.040577 8.662396 7.387669 6.404444 42 H 11.918153 12.914318 12.740724 11.530525 10.411046 43 H 11.054325 12.213618 12.314746 11.265673 10.002678 44 H 7.090135 8.247344 8.556995 7.778498 6.542497 45 H 5.418983 6.518321 6.813467 6.092267 4.902049 46 H 6.434169 7.420874 7.299970 6.144540 4.914863 47 H 6.773753 7.929634 8.085244 7.122450 5.811277 48 H 7.826410 8.928561 8.928057 7.816280 6.534849 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429621 7.194195 7.206740 33 H 3.141599 3.657000 4.065583 4.061802 3.593026 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336203 9.142069 10.511755 11.159754 10.518165 38 H 10.051628 10.628407 12.013624 12.845571 12.382226 39 H 8.137902 8.171049 9.453993 10.589002 10.571227 40 H 5.884077 6.111613 7.450822 8.461103 8.304416 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733618 5.439415 5.222379 47 H 4.004459 4.723489 5.636190 5.957635 5.403756 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012217 4.960231 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739705 8.543070 5.218979 5.204584 37 H 9.141231 8.386666 9.278446 5.634996 6.814610 38 H 11.036371 9.131549 10.904447 7.023337 8.939191 39 H 9.432241 7.372478 9.479967 5.012395 8.078927 40 H 7.115651 6.447272 7.558690 2.743536 5.623997 41 H 3.368800 5.267273 4.217341 3.169807 4.519809 42 H 3.389592 7.975383 4.828809 6.929638 6.059532 43 H 2.135645 7.996774 4.100766 6.553034 4.571489 44 H 2.804013 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023853 46 H 4.246713 7.401173 6.238249 2.643506 3.062083 47 H 4.425518 8.584371 6.822379 3.876357 2.513193 48 H 3.063953 7.871547 5.722867 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305995 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762720 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804662 10.087209 7.322797 5.421520 42 H 11.087155 12.242919 13.917219 11.564563 9.479912 43 H 9.721109 11.165592 13.133862 11.535427 9.225519 44 H 6.026051 7.104792 9.056853 8.291872 6.097317 45 H 4.824822 5.524758 7.339106 6.661965 4.587006 46 H 5.804358 6.869489 8.445816 6.372175 4.036735 47 H 5.371371 6.958488 8.858194 7.542238 5.155830 48 H 6.700590 8.106204 9.917878 8.081839 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891831 6.871889 5.983860 4.906835 4.821751 48 H 3.550199 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830588134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000021 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2743 2597. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 0.000000245 -0.000000058 2 9 0.000000262 0.000000813 0.000000486 3 9 -0.000000014 0.000000740 0.000000107 4 8 -0.000000062 0.000000077 0.000000019 5 7 0.000000478 -0.000000104 0.000000449 6 7 0.000000271 -0.000000250 0.000000456 7 7 0.000000575 -0.000000180 0.000000656 8 7 -0.000000144 -0.000000001 -0.000000233 9 7 -0.000000416 -0.000001708 -0.000000862 10 6 0.000000444 -0.000000438 0.000000567 11 6 0.000000413 0.000000132 0.000000673 12 6 0.000000217 0.000000142 0.000000385 13 6 0.000000033 0.000000219 0.000000139 14 6 -0.000000057 0.000000451 0.000000034 15 6 -0.000000243 0.000000604 -0.000000244 16 6 -0.000000041 0.000000157 -0.000000050 17 6 -0.000000167 -0.000000143 -0.000000099 18 6 -0.000000116 -0.000000268 -0.000000381 19 6 -0.000000558 -0.000001320 -0.000000936 20 6 -0.000000196 -0.000000582 -0.000000398 21 6 -0.000000171 -0.000000827 -0.000000276 22 6 -0.000000168 -0.000001132 -0.000000550 23 6 -0.000000244 -0.000001199 -0.000000617 24 6 -0.000000343 -0.000000929 -0.000000490 25 6 -0.000000220 -0.000000657 -0.000000519 26 6 0.000000082 0.000000554 0.000000203 27 6 -0.000000018 0.000000548 0.000000158 28 6 0.000000089 0.000000745 0.000000192 29 6 0.000000124 0.000001013 0.000000362 30 6 0.000000191 0.000001028 0.000000481 31 6 0.000000228 0.000000758 0.000000419 32 1 0.000000471 -0.000000618 0.000000537 33 1 0.000000517 0.000000290 0.000000732 34 1 -0.000000078 -0.000000008 -0.000000191 35 1 0.000000040 0.000000585 0.000000146 36 1 -0.000000154 -0.000000233 -0.000000168 37 1 -0.000000151 -0.000000762 -0.000000296 38 1 -0.000000253 -0.000001263 -0.000000553 39 1 -0.000000431 -0.000000949 -0.000000745 40 1 -0.000000304 -0.000000453 -0.000000499 41 1 -0.000000050 0.000000346 -0.000000014 42 1 0.000000162 0.000001185 0.000000414 43 1 0.000000285 0.000001211 0.000000592 44 1 0.000000346 0.000000296 0.000000523 45 1 0.000000246 -0.000000055 0.000000280 46 1 -0.000000329 0.000000450 -0.000000359 47 1 -0.000000311 0.000000700 -0.000000313 48 1 -0.000000226 0.000000790 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001708 RMS 0.000000508 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 0.000000037 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= 1.73D-11 DEPred=-5.01D-12 R=-3.45D+00 Trust test=-3.45D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.81791525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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-0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-1.078946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975545 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366901 -0.039972 4 8 0 1.081472 8.427452 4.474815 5 7 0 1.112732 11.201112 5.092205 6 7 0 2.117569 10.929030 5.949318 7 7 0 2.699239 12.613264 4.557535 8 7 0 -0.488849 7.381093 6.490152 9 7 0 3.764180 4.213625 11.972954 10 6 0 3.042220 11.800596 5.588995 11 6 0 1.476797 12.202160 4.271307 12 6 0 -0.110676 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363540 7.116946 3.455198 16 6 0 -1.474793 7.893220 5.807162 17 6 0 -2.183718 7.277530 8.049449 18 6 0 -0.864188 7.032604 7.768894 19 6 0 2.979995 4.694071 11.262081 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114995 6.362604 10.059540 22 6 0 0.815605 5.789118 10.909366 23 6 0 2.015263 5.284079 10.388634 24 6 0 2.268894 5.361924 9.013074 25 6 0 1.328604 5.934757 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724345 0.662983 29 6 0 0.330572 10.509347 0.053107 30 6 0 -0.787961 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996884 11.854833 6.095008 33 1 0 0.828087 12.596882 3.501694 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211719 8.974574 4.140778 36 1 0 -2.733751 7.069978 8.956137 37 1 0 -1.028798 6.769986 10.479511 38 1 0 0.624072 5.736999 11.975679 39 1 0 3.197528 4.971252 8.610948 40 1 0 1.519696 5.988995 7.105928 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453405 10.828072 -0.975821 43 1 0 -1.576000 11.482663 0.371976 44 1 0 -0.940587 11.085168 4.835913 45 1 0 -0.253853 10.109021 6.146633 46 1 0 -0.481166 6.499093 3.637257 47 1 0 -2.256677 6.513200 3.635052 48 1 0 -1.363557 7.424953 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636072 4.240967 4.791533 0.000000 5 N 5.439568 3.884179 5.596080 2.841714 0.000000 6 N 5.924567 5.184269 6.195327 3.083107 1.348469 7 N 7.625228 5.329502 5.637038 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144406 9.009736 10.158733 10 C 7.206044 5.845278 6.167920 4.057590 2.080651 11 C 6.591857 4.021897 5.238920 3.800805 1.344810 12 C 4.083772 3.010824 5.824293 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712790 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159456 20 C 3.979954 7.629231 9.471604 4.749109 6.043878 21 C 4.695788 8.720703 10.828844 6.073242 7.042221 22 C 6.069737 9.945713 11.625144 6.959521 7.950932 23 C 6.759702 10.211078 11.205364 6.762101 7.992372 24 C 6.292599 9.302074 9.900020 5.603858 7.127836 25 C 4.977784 7.982725 8.962358 4.465688 6.104512 26 C 5.259927 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655434 28 C 7.587693 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991422 6.920450 6.814229 4.782426 3.122707 33 H 6.776762 3.415755 5.039114 4.288976 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285095 6.224170 3.355001 4.112744 36 H 2.448122 7.241672 10.601075 6.039942 6.840444 37 H 4.419718 8.732425 11.359625 6.576990 7.296855 38 H 6.766780 10.808889 12.674559 7.981898 8.802132 39 H 7.118227 9.741422 9.737775 5.790562 7.452455 40 H 4.921527 7.361517 7.951021 3.613982 5.602399 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867517 4.503007 2.594725 5.988897 6.115130 43 H 7.361161 2.554501 4.507395 5.764526 5.439588 44 H 4.149054 2.310302 6.145748 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205336 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608688 3.469746 4.877630 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424526 0.000000 9 N 9.170179 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941745 0.000000 11 C 2.201628 1.321097 5.659481 11.329791 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733301 6.923210 3.169512 10.357362 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020388 8.031612 2.305366 7.756217 7.336375 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236744 10.379951 6.482613 1.162374 9.093431 20 C 5.620834 7.858188 2.461103 5.390008 6.842567 21 C 6.536858 8.789921 3.730631 4.829831 7.715279 22 C 7.260570 9.511193 4.874980 3.508203 8.330788 23 C 7.182163 9.390767 5.085883 2.591264 8.158197 24 C 6.356270 8.521676 4.248214 3.509325 7.333407 25 C 5.523106 7.716481 2.867576 4.831462 6.634417 26 C 4.024349 4.365368 4.423074 11.339434 4.652807 27 C 4.398197 4.471398 5.180075 11.507107 4.775509 28 C 5.483746 5.047999 6.529368 12.820884 5.623653 29 C 6.175338 5.506989 7.203678 13.910734 6.298128 30 C 5.915794 5.416897 6.684520 13.782180 6.205072 31 C 4.909004 4.866026 5.359354 12.562639 5.432109 32 H 2.100039 2.150098 6.347621 9.643259 1.081838 33 H 3.230380 2.148552 6.153833 12.274440 3.145358 34 H 3.243621 5.022884 1.912372 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889742 8.921497 3.349247 7.712526 8.190131 37 H 6.907961 9.116576 4.071852 5.633648 8.111558 38 H 8.093500 10.325609 5.833749 3.490123 9.132600 39 H 6.614054 8.664802 4.888198 3.492589 7.469690 40 H 5.108733 7.194899 2.520192 5.646024 6.196280 41 H 4.188013 4.537488 4.923207 10.699309 4.577865 42 H 7.123004 6.232873 8.277093 14.912508 7.123523 43 H 6.712355 6.088911 7.445594 14.694867 6.974692 44 H 3.258276 3.957386 4.081758 10.967693 4.116032 45 H 2.516941 4.185358 2.759496 9.211205 3.746530 46 H 5.632352 6.953055 2.986134 9.629651 6.658038 47 H 6.632451 7.913461 3.468437 10.538471 7.736457 48 H 6.078367 6.931864 4.176264 11.318944 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782508 4.812233 3.912267 4.669649 18 C 6.666156 4.379556 4.264953 3.667700 4.343321 19 C 10.368313 8.960333 8.921265 8.914421 9.256568 20 C 7.381184 5.359483 5.277400 4.930074 5.474196 21 C 8.374834 6.405213 6.524106 6.142548 6.763522 22 C 9.253545 7.483986 7.589961 7.340136 7.878859 23 C 9.250485 7.671636 7.622062 7.537870 7.927689 24 C 8.360658 6.825199 6.589763 6.593711 6.867653 25 C 7.383510 5.626581 5.334344 5.232065 5.558024 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581276 4.861182 5.902126 34 H 4.384348 2.658530 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125001 5.740461 5.871530 4.948571 5.669216 37 H 8.621387 6.561152 6.817624 6.309321 7.040839 38 H 10.093700 8.347104 8.552895 8.271612 8.857395 39 H 8.606940 7.280575 6.930183 7.069571 7.210347 40 H 6.829373 5.135999 4.615298 4.607072 4.786769 41 H 4.007824 3.822480 2.724038 3.860046 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058686 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761397 7.935451 7.048816 8.888713 7.142674 33 H 5.722140 7.618960 7.213458 11.283117 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863317 5.066774 4.646563 2.673442 3.406810 39 H 6.183016 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866469 44 H 3.378940 5.135202 5.003148 9.874853 6.123350 45 H 2.552589 3.919493 3.531087 8.120792 4.475394 46 H 2.763942 4.792920 4.183511 8.565961 5.078974 47 H 2.689584 4.480672 4.392887 9.428867 5.578469 48 H 3.434301 5.703893 5.399615 10.234304 6.521810 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031569 9.072282 9.025013 7.915828 6.705349 27 C 8.696286 9.603541 9.356626 8.133939 7.049401 28 C 10.079070 10.986592 10.715479 9.471068 8.410975 29 C 10.840789 11.847961 11.703193 10.513518 9.372101 30 C 10.323631 11.430718 11.448785 10.353765 9.123389 31 C 8.969964 10.100850 10.180206 9.137465 7.875336 32 H 7.923991 8.372065 8.095484 7.325225 6.817633 33 H 9.097305 10.060785 10.115158 9.208466 8.151344 34 H 5.105033 5.998755 5.843249 4.725095 3.531855 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662396 7.387658 6.404431 42 H 11.918165 12.914330 12.740726 11.530516 10.411035 43 H 11.054340 12.213633 12.314750 11.265666 10.002669 44 H 7.090168 8.247375 8.557009 7.778494 6.542489 45 H 5.419018 6.518353 6.813481 6.092262 4.902039 46 H 6.434161 7.420866 7.299966 6.144542 4.914866 47 H 6.773738 7.929619 8.085238 7.122454 5.811282 48 H 7.826405 8.928556 8.928055 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608484 6.429643 7.194216 7.206757 33 H 3.141582 3.656974 4.065557 4.061783 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336227 9.142090 10.511776 11.159777 10.518190 38 H 10.051647 10.628424 12.013641 12.845589 12.382246 39 H 8.137885 8.171030 9.453973 10.588984 10.571210 40 H 5.884054 6.111588 7.450798 8.461081 8.304395 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733613 5.439411 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662978 3.187352 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095803 4.161392 0.000000 34 H 4.431598 5.012216 4.960217 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739699 8.543085 5.218979 5.204583 37 H 9.141257 8.386716 9.278506 5.635016 6.814621 38 H 11.036392 9.131595 10.904496 7.023353 8.939199 39 H 9.432225 7.372422 9.479924 5.012380 8.078921 40 H 7.115630 6.447207 7.558638 2.743507 5.623990 41 H 3.368800 5.267290 4.217313 3.169806 4.519808 42 H 3.389592 7.975406 4.828791 6.929638 6.059532 43 H 2.135646 7.996790 4.100763 6.553033 4.571490 44 H 2.804012 5.153283 2.682094 3.640364 2.560000 45 H 4.103360 4.595573 3.788898 2.553411 3.023850 46 H 4.246711 7.401178 6.238234 2.643506 3.062083 47 H 4.425517 8.584373 6.822371 3.876356 2.513193 48 H 3.063950 7.871555 5.722854 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305977 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958709 4.304702 0.000000 40 H 4.762731 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804681 10.087225 7.322777 5.421493 42 H 11.087156 12.242942 13.917237 11.564544 9.479890 43 H 9.721111 11.165618 13.133883 11.535411 9.225499 44 H 6.026063 7.104842 9.056894 8.291855 6.097290 45 H 4.824830 5.524810 7.339148 6.661947 4.586975 46 H 5.804354 6.869478 8.445804 6.372181 4.036747 47 H 5.371363 6.958466 8.858174 7.542247 5.155848 48 H 6.700586 8.106198 9.917871 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906837 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828684660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000031 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000138 0.000000184 0.000000032 2 9 0.000000227 0.000000822 0.000000470 3 9 -0.000000005 0.000000748 0.000000098 4 8 -0.000000015 0.000000071 -0.000000120 5 7 0.000000160 0.000000022 0.000000559 6 7 0.000000471 -0.000000412 0.000000316 7 7 0.000000537 -0.000000109 0.000000775 8 7 -0.000000200 -0.000000101 -0.000000247 9 7 -0.000000456 -0.000001649 -0.000000914 10 6 0.000000433 -0.000000376 0.000000542 11 6 0.000000547 -0.000000047 0.000000645 12 6 0.000000329 0.000000083 0.000000353 13 6 0.000000094 0.000000418 0.000000130 14 6 -0.000000060 0.000000423 -0.000000012 15 6 -0.000000236 0.000000600 -0.000000195 16 6 0.000000048 0.000000159 -0.000000070 17 6 -0.000000103 -0.000000105 -0.000000258 18 6 -0.000000193 -0.000000278 -0.000000111 19 6 -0.000000270 -0.000001551 -0.000000670 20 6 -0.000000222 -0.000000564 -0.000000331 21 6 -0.000000221 -0.000000768 -0.000000495 22 6 -0.000000242 -0.000001067 -0.000000524 23 6 -0.000000386 -0.000001111 -0.000000597 24 6 -0.000000374 -0.000000917 -0.000000747 25 6 -0.000000301 -0.000000649 -0.000000518 26 6 0.000000109 0.000000537 0.000000226 27 6 0.000000054 0.000000517 0.000000096 28 6 -0.000000010 0.000000778 0.000000237 29 6 0.000000163 0.000001010 0.000000366 30 6 0.000000234 0.000001013 0.000000444 31 6 0.000000153 0.000000827 0.000000358 32 1 0.000000464 -0.000000614 0.000000523 33 1 0.000000488 0.000000317 0.000000737 34 1 -0.000000066 -0.000000101 -0.000000017 35 1 0.000000019 0.000000604 0.000000145 36 1 -0.000000057 -0.000000234 -0.000000212 37 1 -0.000000096 -0.000000731 -0.000000302 38 1 -0.000000211 -0.000001246 -0.000000508 39 1 -0.000000396 -0.000000998 -0.000000718 40 1 -0.000000325 -0.000000471 -0.000000505 41 1 -0.000000051 0.000000346 -0.000000007 42 1 0.000000163 0.000001179 0.000000439 43 1 0.000000277 0.000001211 0.000000605 44 1 0.000000327 0.000000286 0.000000471 45 1 0.000000211 -0.000000015 0.000000347 46 1 -0.000000319 0.000000460 -0.000000359 47 1 -0.000000331 0.000000687 -0.000000315 48 1 -0.000000221 0.000000813 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001649 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000032 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.96D-11 DEPred=-1.08D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.07875659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 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3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.604045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693352 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382600 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112728 11.201107 5.092209 6 7 0 2.117574 10.929016 5.949309 7 7 0 2.699227 12.613271 4.557545 8 7 0 -0.488850 7.381085 6.490148 9 7 0 3.764183 4.213638 11.972957 10 6 0 3.042219 11.800591 5.588990 11 6 0 1.476784 12.202166 4.271321 12 6 0 -0.110677 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694080 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114982 6.362635 10.059541 22 6 0 0.815618 5.789152 10.909369 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268881 5.361899 9.013070 25 6 0 1.328591 5.934730 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796546 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996887 11.854824 6.094996 33 1 0 0.828066 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974567 4.140773 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028774 6.770040 10.479513 38 1 0 0.624096 5.737057 11.975685 39 1 0 3.197506 4.971206 8.610943 40 1 0 1.519672 5.988944 7.105920 41 1 0 1.957303 8.680203 2.419939 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940589 11.085158 4.835918 45 1 0 -0.253853 10.109009 6.146636 46 1 0 -0.481164 6.499089 3.637250 47 1 0 -2.256675 6.513195 3.635042 48 1 0 -1.363553 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884177 5.596077 2.841717 0.000000 6 N 5.924572 5.184267 6.195308 3.083100 1.348469 7 N 7.625227 5.329496 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684792 13.144405 9.009732 10.158722 10 C 7.206047 5.845274 6.167905 4.057590 2.080651 11 C 6.591853 4.021893 5.238928 3.800816 1.344810 12 C 4.083771 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874958 2.437150 3.842579 15 C 3.712792 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568648 12.244534 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828836 6.073231 7.042193 22 C 6.069738 9.945700 11.625136 6.959510 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992362 24 C 6.292598 9.302078 9.900029 5.603864 7.127846 25 C 4.977783 7.982731 8.962367 4.465697 6.104526 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991429 6.920445 6.814206 4.782423 3.122707 33 H 6.776754 3.415751 5.039139 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039941 6.840439 37 H 4.419719 8.732402 11.359609 6.576972 7.296810 38 H 6.766781 10.808870 12.674546 7.981884 8.802093 39 H 7.118225 9.741432 9.737791 5.790575 7.452480 40 H 4.921524 7.361532 7.951040 3.614005 5.602435 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149049 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472431 2.619523 5.173623 47 H 3.462978 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424529 0.000000 9 N 9.170167 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329783 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722378 15 C 5.733296 6.923213 3.169513 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976506 17 C 6.020390 8.031609 2.305366 7.756216 7.336376 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236733 10.379945 6.482612 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536831 8.789892 3.730628 4.829831 7.715252 22 C 7.260543 9.511165 4.874978 3.508204 8.330761 23 C 7.182154 9.390761 5.085882 2.591265 8.158191 24 C 6.356282 8.521696 4.248215 3.509325 7.333425 25 C 5.523122 7.716504 2.867578 4.831462 6.634439 26 C 4.024339 4.365369 4.423073 11.339430 4.652800 27 C 4.398182 4.471400 5.180076 11.507104 4.775498 28 C 5.483730 5.047998 6.529368 12.820882 5.623639 29 C 6.175324 5.506984 7.203679 13.910731 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908997 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243616 5.022892 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889745 8.921492 3.349247 7.712524 8.190132 37 H 6.907919 9.116527 4.071846 5.633649 8.111513 38 H 8.093462 10.325565 5.833746 3.490123 9.132559 39 H 6.614079 8.664842 4.888201 3.492588 7.469726 40 H 5.108772 7.194948 2.520197 5.646024 6.196326 41 H 4.187996 4.537493 4.923208 10.699307 4.577855 42 H 7.122989 6.232868 8.277094 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986135 9.629655 6.658036 47 H 6.632448 7.913464 3.468439 10.538478 7.736456 48 H 6.078360 6.931866 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205943 4.782502 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343324 19 C 10.368306 8.960322 8.921260 8.914421 9.256572 20 C 7.381178 5.359474 5.277396 4.930074 5.474199 21 C 8.374804 6.405187 6.524093 6.142544 6.763528 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250478 7.671625 7.622057 7.537870 7.927692 24 C 8.360673 6.825203 6.589768 6.593713 6.867654 25 C 7.383529 5.626588 5.334351 5.232068 5.558023 26 C 3.298779 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081116 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124993 5.740455 5.871528 4.948571 5.669220 37 H 8.621338 6.561113 6.817602 6.309314 7.040846 38 H 10.093658 8.347071 8.552878 8.271608 8.857403 39 H 8.606973 7.280590 6.930195 7.069575 7.210345 40 H 6.829416 5.136024 4.615317 4.607078 4.786763 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722163 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935456 7.048819 8.888707 7.142673 33 H 5.722139 7.618950 7.213452 11.283110 8.076520 34 H 2.428647 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378936 5.135193 5.003139 9.874840 6.123339 45 H 2.552588 3.919487 3.531079 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565966 5.078978 47 H 2.689585 4.480678 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915834 6.705356 27 C 8.696275 9.603531 9.356625 8.133947 7.049410 28 C 10.079060 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323619 11.430707 11.448781 10.353770 9.123396 31 C 8.969951 10.100838 10.180202 9.137470 7.875343 32 H 7.923966 8.372039 8.095479 7.325246 6.817658 33 H 9.097274 10.060757 10.115151 9.208482 8.151362 34 H 5.105022 5.998745 5.843246 4.725100 3.531863 35 H 6.800758 8.070039 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662395 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213620 12.314746 11.265671 10.002676 44 H 7.090141 8.247349 8.556996 7.778496 6.542494 45 H 5.418988 6.518325 6.813468 6.092265 4.902045 46 H 6.434169 7.420874 7.299971 6.144542 4.914865 47 H 6.773751 7.929632 8.085245 7.122453 5.811279 48 H 7.826409 8.928561 8.928058 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141597 3.656996 4.065580 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294927 8.307421 9.594866 10.024135 9.209192 37 H 8.336207 9.142072 10.511758 11.159758 10.518169 38 H 10.051631 10.628409 12.013627 12.845574 12.382229 39 H 8.137897 8.171045 9.453988 10.588998 10.571223 40 H 5.884072 6.111607 7.450817 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321330 3.651801 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012215 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739704 8.543073 5.218979 5.204583 37 H 9.141235 8.386674 9.278456 5.635000 6.814611 38 H 11.036375 9.131555 10.904453 7.023339 8.939192 39 H 9.432237 7.372462 9.479957 5.012391 8.078925 40 H 7.115646 6.447256 7.558679 2.743529 5.623995 41 H 3.368800 5.267274 4.217337 3.169807 4.519809 42 H 3.389592 7.975386 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023853 46 H 4.246712 7.401173 6.238247 2.643506 3.062083 47 H 4.425518 8.584371 6.822378 3.876357 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804665 10.087211 7.322793 5.421514 42 H 11.087156 12.242923 13.917222 11.564559 9.479907 43 H 9.721110 11.165597 13.133865 11.535423 9.225515 44 H 6.026055 7.104801 9.056859 8.291867 6.097310 45 H 4.824824 5.524767 7.339113 6.661960 4.586998 46 H 5.804357 6.869488 8.445815 6.372178 4.036739 47 H 5.371369 6.958484 8.858192 7.542242 5.155835 48 H 6.700589 8.106203 9.917877 8.081841 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402296 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830791919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000028 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-15 for 1614 1397. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000274 -0.000000110 2 9 0.000000274 0.000000811 0.000000483 3 9 0.000000004 0.000000735 0.000000093 4 8 -0.000000097 0.000000062 0.000000074 5 7 0.000000591 -0.000000128 0.000000502 6 7 0.000000180 -0.000000210 0.000000383 7 7 0.000000640 -0.000000126 0.000000629 8 7 -0.000000269 0.000000036 -0.000000243 9 7 -0.000000477 -0.000001673 -0.000000917 10 6 0.000000437 -0.000000490 0.000000612 11 6 0.000000288 0.000000091 0.000000680 12 6 0.000000219 0.000000177 0.000000400 13 6 0.000000013 0.000000195 0.000000107 14 6 -0.000000077 0.000000461 0.000000069 15 6 -0.000000241 0.000000613 -0.000000243 16 6 0.000000086 0.000000111 -0.000000002 17 6 -0.000000171 -0.000000160 -0.000000050 18 6 0.000000002 -0.000000261 -0.000000479 19 6 -0.000000304 -0.000001470 -0.000000706 20 6 -0.000000193 -0.000000593 -0.000000398 21 6 -0.000000180 -0.000000816 -0.000000306 22 6 -0.000000302 -0.000001075 -0.000000502 23 6 -0.000000331 -0.000001147 -0.000000720 24 6 -0.000000335 -0.000000912 -0.000000630 25 6 -0.000000273 -0.000000630 -0.000000529 26 6 0.000000082 0.000000563 0.000000184 27 6 -0.000000062 0.000000561 0.000000195 28 6 0.000000102 0.000000734 0.000000207 29 6 0.000000121 0.000001023 0.000000339 30 6 0.000000159 0.000001037 0.000000511 31 6 0.000000272 0.000000718 0.000000445 32 1 0.000000490 -0.000000611 0.000000540 33 1 0.000000531 0.000000297 0.000000734 34 1 -0.000000062 0.000000014 -0.000000236 35 1 0.000000052 0.000000577 0.000000143 36 1 -0.000000180 -0.000000241 -0.000000140 37 1 -0.000000147 -0.000000767 -0.000000288 38 1 -0.000000238 -0.000001272 -0.000000522 39 1 -0.000000403 -0.000000967 -0.000000735 40 1 -0.000000299 -0.000000460 -0.000000478 41 1 -0.000000050 0.000000349 -0.000000025 42 1 0.000000164 0.000001189 0.000000404 43 1 0.000000285 0.000001214 0.000000585 44 1 0.000000359 0.000000287 0.000000533 45 1 0.000000248 -0.000000048 0.000000252 46 1 -0.000000337 0.000000450 -0.000000364 47 1 -0.000000305 0.000000699 -0.000000317 48 1 -0.000000226 0.000000781 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000040 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= -9.55D-12 DEPred=-7.60D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.78229739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.742178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382592 9.366900 -0.039972 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112733 11.201111 5.092205 6 7 0 2.117569 10.929029 5.949319 7 7 0 2.699243 12.613261 4.557535 8 7 0 -0.488849 7.381094 6.490153 9 7 0 3.764182 4.213628 11.972954 10 6 0 3.042222 11.800593 5.588996 11 6 0 1.476800 12.202158 4.271307 12 6 0 -0.110676 10.433591 5.114460 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352211 8.341266 4.377543 15 6 0 -1.363542 7.116947 3.455198 16 6 0 -1.474793 7.893220 5.807162 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979996 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114997 6.362600 10.059539 22 6 0 0.815604 5.789115 10.909365 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268897 5.361930 9.013075 25 6 0 1.328606 5.934762 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296062 9.724344 0.662983 29 6 0 0.330572 10.509346 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107755 32 1 0 3.996885 11.854829 6.095011 33 1 0 0.828092 12.596881 3.501693 34 1 0 0.904309 7.985734 5.327961 35 1 0 -2.211720 8.974575 4.140779 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028802 6.769978 10.479510 38 1 0 0.624068 5.736992 11.975678 39 1 0 3.197533 4.971262 8.610949 40 1 0 1.519700 5.989003 7.105929 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453404 10.828071 -0.975822 43 1 0 -1.576000 11.482663 0.371975 44 1 0 -0.940586 11.085169 4.835912 45 1 0 -0.253854 10.109022 6.146633 46 1 0 -0.481168 6.499093 3.637256 47 1 0 -2.256679 6.513201 3.635053 48 1 0 -1.363559 7.424954 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439570 3.884180 5.596081 2.841713 0.000000 6 N 5.924567 5.184270 6.195329 3.083107 1.348469 7 N 7.625230 5.329504 5.637039 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158731 10 C 7.206044 5.845280 6.167922 4.057589 2.080651 11 C 6.591859 4.021899 5.238919 3.800803 1.344810 12 C 4.083774 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159454 20 C 3.979954 7.629231 9.471603 4.749109 6.043878 21 C 4.695788 8.720704 10.828845 6.073244 7.042224 22 C 6.069737 9.945715 11.625145 6.959522 7.950934 23 C 6.759702 10.211078 11.205364 6.762101 7.992370 24 C 6.292599 9.302073 9.900019 5.603857 7.127831 25 C 4.977784 7.982724 8.962356 4.465686 6.104507 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146148 30 C 6.920197 2.342378 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920452 6.814232 4.782425 3.122707 33 H 6.776765 3.415757 5.039111 4.288974 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241673 10.601075 6.039942 6.840445 37 H 4.419717 8.732428 11.359627 6.576993 7.296860 38 H 6.766780 10.808891 12.674560 7.981900 8.802135 39 H 7.118227 9.741420 9.737772 5.790559 7.452448 40 H 4.921528 7.361515 7.951018 3.613978 5.602390 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115131 43 H 7.361162 2.554501 4.507395 5.764526 5.439589 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472426 2.619525 5.173622 47 H 3.462973 4.387731 6.570559 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424524 0.000000 9 N 9.170176 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728221 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733301 6.923210 3.169513 10.357364 6.774983 16 C 4.705465 6.423622 1.304161 8.888377 5.976503 17 C 6.020388 8.031613 2.305366 7.756217 7.336375 18 C 5.232958 7.358980 1.377499 6.858758 6.538021 19 C 8.236741 10.379947 6.482613 1.162374 9.093426 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536859 8.789923 3.730632 4.829831 7.715280 22 C 7.260571 9.511194 4.874980 3.508204 8.330788 23 C 7.182160 9.390763 5.085883 2.591265 8.158193 24 C 6.356264 8.521668 4.248214 3.509325 7.333398 25 C 5.523099 7.716474 2.867576 4.831462 6.634409 26 C 4.024351 4.365369 4.423074 11.339434 4.652808 27 C 4.398199 4.471398 5.180075 11.507107 4.775510 28 C 5.483748 5.048000 6.529367 12.820884 5.623655 29 C 6.175340 5.506991 7.203678 13.910734 6.298131 30 C 5.915796 5.416899 6.684520 13.782180 6.205075 31 C 4.909006 4.866027 5.359354 12.562639 5.432110 32 H 2.100039 2.150098 6.347618 9.643253 1.081838 33 H 3.230380 2.148552 6.153833 12.274438 3.145358 34 H 3.243619 5.022882 1.912372 8.158651 4.380863 35 H 5.082662 6.126278 3.320697 10.941709 6.139024 36 H 6.889742 8.921498 3.349247 7.712526 8.190131 37 H 6.907965 9.116581 4.071853 5.633648 8.111563 38 H 8.093503 10.325611 5.833750 3.490123 9.132602 39 H 6.614044 8.664791 4.888198 3.492589 7.469678 40 H 5.108722 7.194888 2.520191 5.646024 6.196268 41 H 4.188014 4.537487 4.923207 10.699309 4.577866 42 H 7.123006 6.232875 8.277093 14.912509 7.123525 43 H 6.712356 6.088914 7.445594 14.694868 6.974694 44 H 3.258276 3.957386 4.081759 10.967693 4.116032 45 H 2.516940 4.185358 2.759496 9.211205 3.746530 46 H 5.632353 6.953055 2.986135 9.629653 6.658038 47 H 6.632451 7.913461 3.468437 10.538473 7.736457 48 H 6.078368 6.931864 4.176264 11.318946 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782510 4.812233 3.912267 4.669649 18 C 6.666155 4.379556 4.264954 3.667700 4.343321 19 C 10.368311 8.960333 8.921265 8.914422 9.256569 20 C 7.381183 5.359484 5.277400 4.930074 5.474197 21 C 8.374836 6.405216 6.524108 6.142548 6.763522 22 C 9.253546 7.483989 7.589962 7.340137 7.878859 23 C 9.250483 7.671636 7.622062 7.537871 7.927690 24 C 8.360652 6.825197 6.589762 6.593711 6.867655 25 C 7.383504 5.626578 5.334342 5.232065 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626285 7.625636 33 H 1.081173 2.856943 3.581275 4.861182 5.902126 34 H 4.384346 2.658530 1.921932 2.474183 3.066787 35 H 4.903011 2.737000 2.167596 1.093569 2.154115 36 H 8.125002 5.740463 5.871530 4.948570 5.669215 37 H 8.621392 6.561157 6.817626 6.309322 7.040838 38 H 10.093703 8.347107 8.552898 8.271613 8.857395 39 H 8.606931 7.280571 6.930181 7.069571 7.210349 40 H 6.829364 5.135994 4.615295 4.607072 4.786771 41 H 4.007823 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172759 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348914 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063052 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975421 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482589 7.761153 32 H 6.761395 7.935450 7.048814 8.888707 7.142670 33 H 5.722140 7.618963 7.213459 11.283115 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826118 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673443 3.406810 39 H 6.183016 5.881498 4.632037 2.674446 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514261 8.774741 8.661645 13.617506 9.866469 44 H 3.378941 5.135205 5.003150 9.874854 6.123351 45 H 2.552589 3.919495 3.531088 8.120793 4.475395 46 H 2.763942 4.792920 4.183511 8.565963 5.078975 47 H 2.689584 4.480671 4.392887 9.428869 5.578469 48 H 3.434301 5.703893 5.399615 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031570 9.072283 9.025013 7.915827 6.705347 27 C 8.696287 9.603542 9.356626 8.133938 7.049399 28 C 10.079071 10.986593 10.715479 9.471067 8.410974 29 C 10.840790 11.847962 11.703193 10.513517 9.372099 30 C 10.323632 11.430720 11.448785 10.353763 9.123387 31 C 8.969965 10.100851 10.180206 9.137464 7.875335 32 H 7.923991 8.372064 8.095478 7.325216 6.817624 33 H 9.097308 10.060787 10.115156 9.208461 8.151339 34 H 5.105034 5.998756 5.843249 4.725093 3.531854 35 H 6.800764 8.070044 8.397788 7.540981 6.166327 36 H 2.928439 4.248957 5.272061 5.286507 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247980 9.040587 8.662396 7.387656 6.404429 42 H 11.918167 12.914331 12.740726 11.530515 10.411034 43 H 11.054341 12.213634 12.314750 11.265665 10.002668 44 H 7.090172 8.247377 8.557009 7.778492 6.542487 45 H 5.419021 6.518355 6.813482 6.092261 4.902037 46 H 6.434161 7.420866 7.299968 6.144544 4.914868 47 H 6.773737 7.929619 8.085240 7.122457 5.811285 48 H 7.826405 8.928556 8.928056 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608485 6.429646 7.194219 7.206760 33 H 3.141581 3.656971 4.065555 4.061783 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336230 9.142093 10.511778 11.159779 10.518192 38 H 10.051649 10.628426 12.013643 12.845591 12.382248 39 H 8.137882 8.171027 9.453970 10.588981 10.571208 40 H 5.884051 6.111584 7.450795 8.461078 8.304392 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651797 4.733613 5.439410 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471037 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012214 4.960215 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849494 8.739699 8.543088 5.218980 5.204583 37 H 9.141259 8.386720 9.278512 5.635018 6.814621 38 H 11.036394 9.131597 10.904500 7.023354 8.939199 39 H 9.432223 7.372409 9.479916 5.012377 8.078921 40 H 7.115627 6.447195 7.558630 2.743503 5.623989 41 H 3.368800 5.267291 4.217310 3.169806 4.519809 42 H 3.389592 7.975410 4.828791 6.929638 6.059533 43 H 2.135646 7.996793 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682094 3.640364 2.560001 45 H 4.103360 4.595573 3.788899 2.553412 3.023849 46 H 4.246710 7.401177 6.238233 2.643508 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063950 7.871556 5.722853 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305975 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301102 4.958710 4.304702 0.000000 40 H 4.762732 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804683 10.087227 7.322774 5.421489 42 H 11.087156 12.242944 13.917239 11.564542 9.479887 43 H 9.721112 11.165621 13.133885 11.535409 9.225497 44 H 6.026066 7.104848 9.056898 8.291851 6.097286 45 H 4.824832 5.524815 7.339152 6.661944 4.586970 46 H 5.804354 6.869477 8.445805 6.372184 4.036751 47 H 5.371362 6.958464 8.858173 7.542251 5.155852 48 H 6.700585 8.106198 9.917871 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762345 4.402297 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544278 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828670314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000029 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3327 1963. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000120 0.000000172 0.000000056 2 9 0.000000219 0.000000823 0.000000478 3 9 -0.000000024 0.000000752 0.000000115 4 8 0.000000002 0.000000073 -0.000000142 5 7 0.000000155 0.000000051 0.000000509 6 7 0.000000477 -0.000000450 0.000000365 7 7 0.000000464 -0.000000138 0.000000760 8 7 -0.000000092 -0.000000169 -0.000000139 9 7 -0.000000413 -0.000001677 -0.000000875 10 6 0.000000459 -0.000000344 0.000000523 11 6 0.000000592 -0.000000015 0.000000646 12 6 0.000000325 0.000000082 0.000000340 13 6 0.000000111 0.000000405 0.000000161 14 6 -0.000000037 0.000000414 -0.000000043 15 6 -0.000000242 0.000000604 -0.000000197 16 6 -0.000000089 0.000000221 -0.000000142 17 6 -0.000000034 -0.000000113 -0.000000285 18 6 -0.000000253 -0.000000289 -0.000000022 19 6 -0.000000367 -0.000001490 -0.000000759 20 6 -0.000000240 -0.000000549 -0.000000357 21 6 -0.000000193 -0.000000772 -0.000000530 22 6 -0.000000220 -0.000001077 -0.000000530 23 6 -0.000000381 -0.000001113 -0.000000602 24 6 -0.000000366 -0.000000928 -0.000000706 25 6 -0.000000333 -0.000000642 -0.000000471 26 6 0.000000110 0.000000529 0.000000244 27 6 0.000000098 0.000000507 0.000000057 28 6 -0.000000019 0.000000792 0.000000215 29 6 0.000000170 0.000000998 0.000000387 30 6 0.000000254 0.000001010 0.000000425 31 6 0.000000106 0.000000863 0.000000330 32 1 0.000000460 -0.000000620 0.000000525 33 1 0.000000500 0.000000306 0.000000758 34 1 -0.000000084 -0.000000104 -0.000000005 35 1 0.000000010 0.000000618 0.000000144 36 1 -0.000000043 -0.000000226 -0.000000251 37 1 -0.000000089 -0.000000733 -0.000000297 38 1 -0.000000205 -0.000001244 -0.000000520 39 1 -0.000000404 -0.000000998 -0.000000713 40 1 -0.000000315 -0.000000477 -0.000000519 41 1 -0.000000051 0.000000343 -0.000000000 42 1 0.000000161 0.000001177 0.000000450 43 1 0.000000281 0.000001208 0.000000610 44 1 0.000000319 0.000000288 0.000000468 45 1 0.000000201 -0.000000031 0.000000371 46 1 -0.000000304 0.000000454 -0.000000353 47 1 -0.000000335 0.000000688 -0.000000310 48 1 -0.000000221 0.000000820 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000510 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 0.000000037 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= 8.64D-12 DEPred=-9.74D-12 R=-8.87D-01 Trust test=-8.87D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.57079381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000020 0.000004 NO Predicted change in Energy=-9.458499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975534 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929015 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213639 11.972958 10 6 0 3.042220 11.800590 5.588990 11 6 0 1.476784 12.202166 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362634 10.059541 22 6 0 0.815618 5.789151 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268882 5.361901 9.013071 25 6 0 1.328591 5.934731 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854823 6.094995 33 1 0 0.828066 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069968 8.956132 37 1 0 -1.028776 6.770038 10.479513 38 1 0 0.624095 5.737056 11.975685 39 1 0 3.197507 4.971209 8.610944 40 1 0 1.519673 5.988947 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253853 10.109009 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513195 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884177 5.596077 2.841717 0.000000 6 N 5.924574 5.184267 6.195307 3.083100 1.348469 7 N 7.625228 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684792 13.144406 9.009733 10.158721 10 C 7.206049 5.845274 6.167904 4.057590 2.080651 11 C 6.591854 4.021893 5.238929 3.800816 1.344810 12 C 4.083772 3.010826 5.824291 2.419701 1.444406 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828837 6.073231 7.042193 22 C 6.069738 9.945700 11.625137 6.959511 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992361 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991430 6.920445 6.814205 4.782423 3.122707 33 H 6.776755 3.415751 5.039140 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601077 6.039942 6.840440 37 H 4.419719 8.732403 11.359610 6.576973 7.296812 38 H 6.766781 10.808870 12.674547 7.981884 8.802094 39 H 7.118225 9.741432 9.737791 5.790575 7.452477 40 H 4.921525 7.361531 7.951040 3.614004 5.602433 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765771 2.721350 2.042557 46 H 4.205337 4.649288 5.472430 2.619523 5.173623 47 H 3.462977 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170166 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941735 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369459 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286283 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031610 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379945 6.482613 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536832 8.789893 3.730628 4.829831 7.715253 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182153 9.390761 5.085882 2.591265 8.158190 24 C 6.356280 8.521695 4.248215 3.509325 7.333423 25 C 5.523121 7.716503 2.867578 4.831462 6.634437 26 C 4.024339 4.365369 4.423073 11.339430 4.652799 27 C 4.398181 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623639 29 C 6.175323 5.506984 7.203679 13.910732 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921493 3.349247 7.712524 8.190133 37 H 6.907921 9.116529 4.071846 5.633649 8.111516 38 H 8.093463 10.325567 5.833746 3.490123 9.132560 39 H 6.614077 8.664839 4.888201 3.492588 7.469723 40 H 5.108769 7.194946 2.520197 5.646024 6.196324 41 H 4.187995 4.537493 4.923208 10.699308 4.577854 42 H 7.122988 6.232868 8.277094 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759492 9.211190 3.746533 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538479 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368305 8.960321 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374805 6.405187 6.524093 6.142544 6.763528 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360672 6.825202 6.589767 6.593713 6.867655 25 C 7.383527 5.626587 5.334350 5.232068 5.558024 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871528 4.948571 5.669219 37 H 8.621340 6.561114 6.817603 6.309314 7.040846 38 H 10.093659 8.347071 8.552879 8.271608 8.857403 39 H 8.606971 7.280588 6.930194 7.069575 7.210346 40 H 6.829414 5.136022 4.615316 4.607078 4.786764 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935457 7.048819 8.888706 7.142674 33 H 5.722139 7.618951 7.213452 11.283110 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874840 6.123339 45 H 2.552588 3.919488 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049410 28 C 10.079061 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180202 9.137470 7.875343 32 H 7.923967 8.372040 8.095479 7.325244 6.817656 33 H 9.097275 10.060757 10.115150 9.208481 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213621 12.314746 11.265671 10.002675 44 H 7.090141 8.247349 8.556996 7.778495 6.542493 45 H 5.418989 6.518326 6.813467 6.092264 4.902044 46 H 6.434169 7.420875 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085246 7.122454 5.811280 48 H 7.826410 8.928561 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608467 6.429623 7.194197 7.206743 33 H 3.141597 3.656997 4.065581 4.061801 3.593026 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336208 9.142073 10.511759 11.159758 10.518169 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137897 8.171044 9.453988 10.588997 10.571222 40 H 5.884071 6.111607 7.450816 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739706 8.543074 5.218980 5.204583 37 H 9.141236 8.386676 9.278457 5.635000 6.814611 38 H 11.036375 9.131557 10.904454 7.023340 8.939192 39 H 9.432237 7.372458 9.479955 5.012390 8.078925 40 H 7.115646 6.447253 7.558677 2.743528 5.623995 41 H 3.368800 5.267273 4.217337 3.169807 4.519809 42 H 3.389592 7.975385 4.828808 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871547 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087212 7.322792 5.421513 42 H 11.087156 12.242924 13.917222 11.564559 9.479907 43 H 9.721110 11.165597 13.133866 11.535422 9.225514 44 H 6.026056 7.104802 9.056860 8.291865 6.097309 45 H 4.824825 5.524768 7.339113 6.661958 4.586997 46 H 5.804357 6.869488 8.445815 6.372180 4.036741 47 H 5.371368 6.958484 8.858192 7.542243 5.155837 48 H 6.700588 8.106203 9.917878 8.081842 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830666537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000030 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2325 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2776 383. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000018 0.000000242 -0.000000038 2 9 0.000000252 0.000000816 0.000000500 3 9 -0.000000018 0.000000741 0.000000113 4 8 -0.000000067 0.000000067 0.000000049 5 7 0.000000488 -0.000000164 0.000000455 6 7 0.000000263 -0.000000250 0.000000484 7 7 0.000000601 -0.000000236 0.000000720 8 7 -0.000000092 -0.000000018 -0.000000230 9 7 -0.000000453 -0.000001691 -0.000000893 10 6 0.000000451 -0.000000373 0.000000488 11 6 0.000000425 0.000000214 0.000000660 12 6 0.000000180 0.000000157 0.000000383 13 6 0.000000026 0.000000163 0.000000136 14 6 -0.000000037 0.000000459 0.000000014 15 6 -0.000000245 0.000000606 -0.000000242 16 6 -0.000000078 0.000000162 -0.000000044 17 6 -0.000000187 -0.000000151 -0.000000087 18 6 -0.000000150 -0.000000238 -0.000000409 19 6 -0.000000411 -0.000001400 -0.000000804 20 6 -0.000000177 -0.000000595 -0.000000386 21 6 -0.000000183 -0.000000815 -0.000000278 22 6 -0.000000278 -0.000001079 -0.000000514 23 6 -0.000000269 -0.000001186 -0.000000663 24 6 -0.000000317 -0.000000934 -0.000000575 25 6 -0.000000258 -0.000000636 -0.000000545 26 6 0.000000065 0.000000564 0.000000207 27 6 -0.000000014 0.000000549 0.000000155 28 6 0.000000093 0.000000753 0.000000172 29 6 0.000000123 0.000001009 0.000000374 30 6 0.000000198 0.000001028 0.000000477 31 6 0.000000246 0.000000747 0.000000408 32 1 0.000000458 -0.000000631 0.000000535 33 1 0.000000503 0.000000293 0.000000731 34 1 -0.000000080 0.000000011 -0.000000223 35 1 0.000000035 0.000000590 0.000000146 36 1 -0.000000157 -0.000000228 -0.000000184 37 1 -0.000000133 -0.000000762 -0.000000293 38 1 -0.000000237 -0.000001258 -0.000000531 39 1 -0.000000417 -0.000000972 -0.000000747 40 1 -0.000000302 -0.000000470 -0.000000492 41 1 -0.000000049 0.000000343 -0.000000012 42 1 0.000000161 0.000001188 0.000000416 43 1 0.000000285 0.000001212 0.000000592 44 1 0.000000346 0.000000301 0.000000529 45 1 0.000000252 -0.000000068 0.000000280 46 1 -0.000000328 0.000000449 -0.000000357 47 1 -0.000000307 0.000000703 -0.000000311 48 1 -0.000000226 0.000000790 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001691 RMS 0.000000509 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 0.000000026 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -3.96D-11 DEPred=-9.46D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.10914365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 -0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 -0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 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0.00000 0.00099 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.411726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999297 10.813150 2.800567 3 9 0 2.382595 9.366906 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112731 11.201110 5.092207 6 7 0 2.117571 10.929024 5.949314 7 7 0 2.699236 12.613266 4.557539 8 7 0 -0.488849 7.381091 6.490151 9 7 0 3.764182 4.213631 11.972956 10 6 0 3.042221 11.800593 5.588993 11 6 0 1.476793 12.202162 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352211 8.341263 4.377541 15 6 0 -1.363540 7.116945 3.455195 16 6 0 -1.474793 7.893217 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979996 4.694076 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114991 6.362614 10.059540 22 6 0 0.815609 5.789129 10.909367 23 6 0 2.015264 5.284081 10.388635 24 6 0 2.268890 5.361917 9.013073 25 6 0 1.328600 5.934749 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296064 9.724348 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854828 6.095004 33 1 0 0.828080 12.596888 3.501704 34 1 0 0.904310 7.985731 5.327961 35 1 0 -2.211720 8.974572 4.140777 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028791 6.770003 10.479512 38 1 0 0.624079 5.737018 11.975681 39 1 0 3.197522 4.971239 8.610947 40 1 0 1.519689 5.988979 7.105926 41 1 0 1.957301 8.680200 2.419938 42 1 0 0.453408 10.828077 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940587 11.085165 4.835914 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481167 6.499092 3.637254 47 1 0 -2.256678 6.513199 3.635049 48 1 0 -1.363557 7.424953 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884178 5.596079 2.841715 0.000000 6 N 5.924570 5.184269 6.195320 3.083104 1.348469 7 N 7.625229 5.329500 5.637039 4.488325 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343262 12.684796 13.144406 9.009735 10.158728 10 C 7.206046 5.845277 6.167914 4.057589 2.080651 11 C 6.591857 4.021896 5.238923 3.800809 1.344810 12 C 4.083773 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807185 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521314 4.976122 5.916618 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244535 7.975556 9.159451 20 C 3.979954 7.629230 9.471604 4.749109 6.043876 21 C 4.695788 8.720698 10.828842 6.073239 7.042212 22 C 6.069737 9.945709 11.625142 6.959518 7.950923 23 C 6.759702 10.211076 11.205364 6.762100 7.992368 24 C 6.292599 9.302075 9.900023 5.603860 7.127838 25 C 4.977784 7.982727 8.962361 4.465691 6.104515 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833790 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991426 6.920449 6.814220 4.782424 3.122707 33 H 6.776761 3.415754 5.039123 4.288983 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840443 37 H 4.419718 8.732418 11.359620 6.576985 7.296841 38 H 6.766780 10.808883 12.674555 7.981894 8.802119 39 H 7.118227 9.741425 9.737780 5.790566 7.452461 40 H 4.921527 7.361522 7.951027 3.613989 5.602409 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149054 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839081 6.765771 2.721349 2.042556 46 H 4.205335 4.649287 5.472428 2.619524 5.173623 47 H 3.462975 4.387732 6.570560 3.938629 5.954220 48 H 4.608687 3.469746 4.877631 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424526 0.000000 9 N 9.170174 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941740 0.000000 11 C 2.201628 1.321097 5.659481 11.329787 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407247 2.966600 10.004535 4.286285 14 C 4.605037 5.890384 2.475974 10.045155 5.722378 15 C 5.733299 6.923211 3.169513 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976504 17 C 6.020390 8.031612 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236739 10.379948 6.482613 1.162374 9.093427 20 C 5.620832 7.858186 2.461103 5.390009 6.842566 21 C 6.536849 8.789911 3.730630 4.829831 7.715270 22 C 7.260561 9.511183 4.874979 3.508204 8.330779 23 C 7.182159 9.390764 5.085883 2.591265 8.158193 24 C 6.356272 8.521681 4.248214 3.509325 7.333410 25 C 5.523109 7.716487 2.867577 4.831462 6.634422 26 C 4.024346 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471399 5.180075 11.507106 4.775504 28 C 5.483740 5.047999 6.529368 12.820884 5.623648 29 C 6.175333 5.506988 7.203679 13.910734 6.298123 30 C 5.915791 5.416895 6.684520 13.782179 6.205069 31 C 4.909002 4.866025 5.359353 12.562637 5.432106 32 H 2.100039 2.150098 6.347621 9.643255 1.081838 33 H 3.230380 2.148552 6.153833 12.274437 3.145358 34 H 3.243618 5.022886 1.912373 8.158650 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921496 3.349247 7.712525 8.190132 37 H 6.907948 9.116560 4.071850 5.633648 8.111544 38 H 8.093487 10.325594 5.833749 3.490123 9.132586 39 H 6.614059 8.664813 4.888199 3.492589 7.469699 40 H 5.108743 7.194913 2.520194 5.646024 6.196292 41 H 4.188006 4.537489 4.923207 10.699309 4.577861 42 H 7.122998 6.232872 8.277093 14.912508 7.123517 43 H 6.712352 6.088909 7.445593 14.694866 6.974688 44 H 3.258277 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953058 2.986135 9.629654 6.658037 47 H 6.632450 7.913462 3.468438 10.538475 7.736457 48 H 6.078365 6.931865 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787597 2.542102 1.563969 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264953 3.667700 4.343322 19 C 10.368310 8.960329 8.921264 8.914422 9.256571 20 C 7.381182 5.359480 5.277399 4.930074 5.474198 21 C 8.374824 6.405205 6.524102 6.142547 6.763524 22 C 9.253535 7.483978 7.589957 7.340135 7.878862 23 C 9.250482 7.671632 7.622060 7.537870 7.927691 24 C 8.360661 6.825200 6.589765 6.593712 6.867655 25 C 7.383515 5.626583 5.334346 5.232067 5.558025 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861184 5.902130 34 H 4.384350 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871530 4.948571 5.669217 37 H 8.621371 6.561140 6.817617 6.309319 7.040841 38 H 10.093686 8.347093 8.552890 8.271611 8.857398 39 H 8.606949 7.280579 6.930187 7.069573 7.210348 40 H 6.829386 5.136006 4.615304 4.607074 4.786768 41 H 4.007829 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707806 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902634 9.541018 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606904 11.482587 7.761152 32 H 6.761397 7.935453 7.048817 8.888709 7.142673 33 H 5.722140 7.618958 7.213456 11.283114 8.076524 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738002 2.728279 4.581732 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617505 9.866468 44 H 3.378939 5.135201 5.003145 9.874849 6.123347 45 H 2.552588 3.919492 3.531085 8.120788 4.475390 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480673 4.392888 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025012 7.915830 6.705351 27 C 8.696282 9.603538 9.356626 8.133942 7.049404 28 C 10.079067 10.986589 10.715479 9.471071 8.410978 29 C 10.840785 11.847958 11.703193 10.513521 9.372104 30 C 10.323627 11.430715 11.448784 10.353767 9.123391 31 C 8.969960 10.100846 10.180204 9.137467 7.875339 32 H 7.923982 8.372055 8.095480 7.325229 6.817639 33 H 9.097295 10.060776 10.115155 9.208470 8.151349 34 H 5.105030 5.998752 5.843248 4.725096 3.531858 35 H 6.800761 8.070042 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286504 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662396 7.387660 6.404434 42 H 11.918162 12.914327 12.740726 11.530518 10.411038 43 H 11.054336 12.213629 12.314749 11.265668 10.002671 44 H 7.090160 8.247366 8.557004 7.778494 6.542491 45 H 5.419008 6.518344 6.813476 6.092263 4.902040 46 H 6.434164 7.420870 7.299969 6.144543 4.914867 47 H 6.773743 7.929624 8.085242 7.122455 5.811283 48 H 7.826407 8.928558 8.928057 7.816282 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429636 7.194210 7.206752 33 H 3.141588 3.656982 4.065566 4.061790 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209193 37 H 8.336221 9.142085 10.511770 11.159771 10.518183 38 H 10.051642 10.628420 12.013637 12.845585 12.382241 39 H 8.137889 8.171035 9.453978 10.588988 10.571214 40 H 5.884060 6.111594 7.450804 8.461087 8.304400 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651799 4.733615 5.439412 5.222376 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012214 4.960221 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849494 8.739702 8.543082 5.218980 5.204583 37 H 9.141250 8.386703 9.278489 5.635011 6.814617 38 H 11.036387 9.131582 10.904482 7.023349 8.939197 39 H 9.432229 7.372431 9.479934 5.012383 8.078923 40 H 7.115635 6.447220 7.558650 2.743514 5.623992 41 H 3.368800 5.267284 4.217322 3.169807 4.519809 42 H 3.389592 7.975399 4.828798 6.929638 6.059533 43 H 2.135646 7.996785 4.100765 6.553034 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023850 46 H 4.246711 7.401176 6.238239 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063951 7.871553 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305982 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301099 4.958710 4.304702 0.000000 40 H 4.762728 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804676 10.087221 7.322782 5.421500 42 H 11.087156 12.242936 13.917233 11.564549 9.479896 43 H 9.721111 11.165611 13.133878 11.535415 9.225505 44 H 6.026062 7.104829 9.056883 8.291858 6.097296 45 H 4.824829 5.524796 7.339137 6.661951 4.586982 46 H 5.804355 6.869481 8.445809 6.372182 4.036746 47 H 5.371364 6.958472 8.858181 7.542248 5.155845 48 H 6.700586 8.106200 9.917874 8.081843 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057780 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550199 5.130731 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829119560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000018 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3253 380. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000067 0.000000200 0.000000002 2 9 0.000000242 0.000000817 0.000000479 3 9 -0.000000017 0.000000748 0.000000109 4 8 -0.000000016 0.000000083 -0.000000086 5 7 0.000000261 0.000000029 0.000000494 6 7 0.000000398 -0.000000411 0.000000367 7 7 0.000000497 -0.000000137 0.000000740 8 7 -0.000000110 -0.000000145 -0.000000178 9 7 -0.000000393 -0.000001699 -0.000000852 10 6 0.000000466 -0.000000362 0.000000534 11 6 0.000000522 0.000000005 0.000000652 12 6 0.000000286 0.000000115 0.000000352 13 6 0.000000079 0.000000355 0.000000134 14 6 -0.000000042 0.000000423 -0.000000015 15 6 -0.000000242 0.000000606 -0.000000201 16 6 -0.000000127 0.000000211 -0.000000106 17 6 -0.000000070 -0.000000128 -0.000000247 18 6 -0.000000191 -0.000000265 -0.000000112 19 6 -0.000000521 -0.000001377 -0.000000897 20 6 -0.000000216 -0.000000558 -0.000000380 21 6 -0.000000185 -0.000000786 -0.000000431 22 6 -0.000000142 -0.000001113 -0.000000555 23 6 -0.000000299 -0.000001163 -0.000000581 24 6 -0.000000375 -0.000000942 -0.000000571 25 6 -0.000000290 -0.000000658 -0.000000488 26 6 0.000000096 0.000000538 0.000000228 27 6 0.000000058 0.000000520 0.000000093 28 6 0.000000016 0.000000776 0.000000211 29 6 0.000000160 0.000001004 0.000000377 30 6 0.000000228 0.000001018 0.000000449 31 6 0.000000140 0.000000824 0.000000361 32 1 0.000000476 -0.000000622 0.000000533 33 1 0.000000510 0.000000301 0.000000764 34 1 -0.000000072 -0.000000091 -0.000000048 35 1 0.000000023 0.000000603 0.000000145 36 1 -0.000000083 -0.000000231 -0.000000216 37 1 -0.000000111 -0.000000730 -0.000000297 38 1 -0.000000222 -0.000001234 -0.000000538 39 1 -0.000000429 -0.000000985 -0.000000732 40 1 -0.000000318 -0.000000477 -0.000000517 41 1 -0.000000053 0.000000344 -0.000000006 42 1 0.000000161 0.000001182 0.000000437 43 1 0.000000283 0.000001210 0.000000603 44 1 0.000000329 0.000000285 0.000000493 45 1 0.000000223 -0.000000040 0.000000335 46 1 -0.000000314 0.000000453 -0.000000357 47 1 -0.000000326 0.000000692 -0.000000313 48 1 -0.000000222 0.000000813 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001699 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000029 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.00D-11 DEPred=-3.41D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.76776455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-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 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.926071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975532 6.693350 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382601 9.366918 -0.039967 4 8 0 1.081471 8.427443 4.474812 5 7 0 1.112727 11.201106 5.092210 6 7 0 2.117576 10.929013 5.949306 7 7 0 2.699223 12.613275 4.557547 8 7 0 -0.488850 7.381083 6.490147 9 7 0 3.764182 4.213641 11.972958 10 6 0 3.042219 11.800590 5.588988 11 6 0 1.476780 12.202169 4.271325 12 6 0 -0.110677 10.433580 5.114465 13 6 0 -0.055619 9.193675 4.182002 14 6 0 -1.352211 8.341257 4.377537 15 6 0 -1.363537 7.116941 3.455189 16 6 0 -1.474794 7.893209 5.807156 17 6 0 -2.183720 7.277521 8.049443 18 6 0 -0.864190 7.032598 7.768889 19 6 0 2.979996 4.694082 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114979 6.362643 10.059542 22 6 0 0.815622 5.789161 10.909370 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268877 5.361892 9.013070 25 6 0 1.328587 5.934721 8.171803 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296069 9.724356 0.662987 29 6 0 0.330579 10.509360 0.053113 30 6 0 -0.787957 10.870533 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996888 11.854822 6.094992 33 1 0 0.828059 12.596903 3.501727 34 1 0 0.904311 7.985725 5.327958 35 1 0 -2.211719 8.974566 4.140772 36 1 0 -2.733752 7.069967 8.956131 37 1 0 -1.028768 6.770055 10.479514 38 1 0 0.624103 5.737074 11.975687 39 1 0 3.197499 4.971192 8.610942 40 1 0 1.519666 5.988929 7.105918 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453413 10.828090 -0.975813 43 1 0 -1.575996 11.482672 0.371983 44 1 0 -0.940590 11.085156 4.835920 45 1 0 -0.253853 10.109006 6.146637 46 1 0 -0.481163 6.499088 3.637248 47 1 0 -2.256675 6.513194 3.635039 48 1 0 -1.363552 7.424951 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439568 3.884176 5.596076 2.841719 0.000000 6 N 5.924574 5.184266 6.195302 3.083099 1.348469 7 N 7.625227 5.329494 5.637039 4.488335 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371711 9 N 9.343262 12.684791 13.144406 9.009732 10.158720 10 C 7.206049 5.845272 6.167900 4.057590 2.080651 11 C 6.591852 4.021891 5.238932 3.800820 1.344810 12 C 4.083770 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712792 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345489 8.773194 4.072117 5.333786 19 C 8.183771 11.568646 12.244535 7.975553 9.159443 20 C 3.979953 7.629226 9.471604 4.749107 6.043870 21 C 4.695788 8.720685 10.828834 6.073228 7.042185 22 C 6.069738 9.945696 11.625135 6.959508 7.950898 23 C 6.759701 10.211071 11.205365 6.762098 7.992360 24 C 6.292597 9.302079 9.900033 5.603867 7.127851 25 C 4.977782 7.982733 8.962371 4.465700 6.104531 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599936 1.353007 4.065834 3.683852 3.679084 32 H 7.991431 6.920444 6.814199 4.782423 3.122707 33 H 6.776752 3.415749 5.039147 4.288998 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840438 37 H 4.419719 8.732396 11.359605 6.576967 7.296798 38 H 6.766782 10.808865 12.674543 7.981880 8.802083 39 H 7.118225 9.741436 9.737797 5.790580 7.452488 40 H 4.921524 7.361536 7.951046 3.614012 5.602447 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115124 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149048 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765770 2.721349 2.042557 46 H 4.205337 4.649288 5.472432 2.619522 5.173624 47 H 3.462978 4.387732 6.570563 3.938628 5.954221 48 H 4.608689 3.469748 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424530 0.000000 9 N 9.170165 11.255058 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369458 10.036987 3.469098 13 C 3.295079 4.407250 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045154 5.722378 15 C 5.733294 6.923214 3.169514 10.357367 6.774980 16 C 4.705469 6.423626 1.304161 8.888376 5.976507 17 C 6.020392 8.031609 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858757 6.538023 19 C 8.236731 10.379945 6.482612 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536824 8.789885 3.730627 4.829831 7.715246 22 C 7.260537 9.511159 4.874977 3.508204 8.330755 23 C 7.182153 9.390762 5.085882 2.591265 8.158191 24 C 6.356287 8.521704 4.248216 3.509324 7.333432 25 C 5.523129 7.716513 2.867579 4.831462 6.634447 26 C 4.024336 4.365369 4.423073 11.339429 4.652797 27 C 4.398177 4.471401 5.180076 11.507104 4.775494 28 C 5.483725 5.047998 6.529368 12.820882 5.623635 29 C 6.175319 5.506983 7.203679 13.910731 6.298110 30 C 5.915781 5.416889 6.684519 13.782175 6.205058 31 C 4.908994 4.866020 5.359353 12.562633 5.432098 32 H 2.100039 2.150098 6.347625 9.643252 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243614 5.022894 1.912373 8.158646 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921492 3.349247 7.712523 8.190133 37 H 6.907908 9.116514 4.071845 5.633649 8.111502 38 H 8.093452 10.325554 5.833745 3.490123 9.132548 39 H 6.614089 8.664855 4.888202 3.492588 7.469739 40 H 5.108784 7.194964 2.520199 5.646024 6.196342 41 H 4.187991 4.537495 4.923208 10.699308 4.577852 42 H 7.122984 6.232866 8.277094 14.912506 7.123503 43 H 6.712343 6.088900 7.445593 14.694862 6.974678 44 H 3.258280 3.957382 4.081751 10.967676 4.116033 45 H 2.516947 4.185358 2.759490 9.211187 3.746534 46 H 5.632344 6.953063 2.986136 9.629657 6.658036 47 H 6.632448 7.913465 3.468440 10.538480 7.736456 48 H 6.078358 6.931867 4.176265 11.318948 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377464 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479258 17 C 7.205942 4.782501 4.812230 3.912268 4.669653 18 C 6.666150 4.379547 4.264950 3.667700 4.343325 19 C 10.368305 8.960319 8.921259 8.914421 9.256573 20 C 7.381177 5.359472 5.277396 4.930074 5.474201 21 C 8.374796 6.405180 6.524089 6.142543 6.763530 22 C 9.253510 7.483955 7.589945 7.340132 7.878868 23 C 9.250477 7.671622 7.622056 7.537870 7.927694 24 C 8.360679 6.825205 6.589770 6.593714 6.867654 25 C 7.383536 5.626591 5.334353 5.232069 5.558024 26 C 3.298781 2.514297 1.523581 2.534667 2.995185 27 C 3.717949 3.581827 2.532475 3.619809 3.661772 28 C 4.380903 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856942 3.581288 4.861187 5.902139 34 H 4.384359 2.658528 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621325 6.561102 6.817596 6.309312 7.040849 38 H 10.093647 8.347062 8.552873 8.271606 8.857406 39 H 8.606985 7.280595 6.930199 7.069577 7.210345 40 H 6.829430 5.136032 4.615323 4.607080 4.786762 41 H 4.007840 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722161 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063063 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707806 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959215 12.722951 9.089299 31 C 4.527306 6.851783 6.606902 11.482583 7.761150 32 H 6.761401 7.935458 7.048820 8.888707 7.142675 33 H 5.722139 7.618947 7.213451 11.283109 8.076519 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728279 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661643 13.617501 9.866465 44 H 3.378935 5.135191 5.003136 9.874837 6.123336 45 H 2.552588 3.919486 3.531077 8.120775 4.475380 46 H 2.763942 4.792924 4.183515 8.565967 5.078980 47 H 2.689585 4.480679 4.392893 9.428876 5.578476 48 H 3.434301 5.703897 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072267 9.025009 7.915837 6.705359 27 C 8.696273 9.603529 9.356625 8.133949 7.049413 28 C 10.079058 10.986581 10.715478 9.471079 8.410987 29 C 10.840775 11.847948 11.703191 10.513528 9.372112 30 C 10.323615 11.430704 11.448781 10.353773 9.123398 31 C 8.969947 10.100835 10.180201 9.137472 7.875345 32 H 7.923960 8.372033 8.095480 7.325254 6.817667 33 H 9.097266 10.060750 10.115150 9.208488 8.151369 34 H 5.105020 5.998743 5.843246 4.725102 3.531866 35 H 6.800757 8.070038 8.397786 7.540984 6.166331 36 H 2.928446 4.248961 5.272057 5.286499 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040576 8.662396 7.387669 6.404444 42 H 11.918152 12.914317 12.740724 11.530526 10.411046 43 H 11.054324 12.213617 12.314745 11.265673 10.002678 44 H 7.090133 8.247342 8.556993 7.778497 6.542496 45 H 5.418981 6.518318 6.813465 6.092266 4.902048 46 H 6.434171 7.420877 7.299973 6.144542 4.914865 47 H 6.773755 7.929636 8.085247 7.122453 5.811279 48 H 7.826411 8.928562 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623582 5.608463 6.429618 7.194192 7.206738 33 H 3.141601 3.657004 4.065587 4.061806 3.593029 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336201 9.142068 10.511753 11.159752 10.518163 38 H 10.051626 10.628406 12.013623 12.845569 12.382224 39 H 8.137902 8.171050 9.453993 10.589003 10.571227 40 H 5.884078 6.111614 7.450823 8.461104 8.304417 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636190 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471022 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012215 4.960232 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739707 8.543070 5.218980 5.204584 37 H 9.141229 8.386663 9.278441 5.634995 6.814609 38 H 11.036370 9.131545 10.904442 7.023336 8.939191 39 H 9.432241 7.372476 9.479968 5.012395 8.078927 40 H 7.115652 6.447271 7.558692 2.743537 5.623998 41 H 3.368800 5.267269 4.217345 3.169807 4.519809 42 H 3.389592 7.975380 4.828812 6.929638 6.059533 43 H 2.135645 7.996772 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682083 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023853 46 H 4.246713 7.401172 6.238252 2.643507 3.062083 47 H 4.425518 8.584370 6.822380 3.876358 2.513193 48 H 3.063952 7.871546 5.722869 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305996 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804661 10.087208 7.322798 5.421521 42 H 11.087156 12.242918 13.917218 11.564564 9.479913 43 H 9.721109 11.165591 13.133860 11.535427 9.225520 44 H 6.026053 7.104789 9.056849 8.291871 6.097317 45 H 4.824823 5.524755 7.339103 6.661964 4.587006 46 H 5.804358 6.869490 8.445818 6.372178 4.036737 47 H 5.371370 6.958489 8.858197 7.542240 5.155831 48 H 6.700589 8.106204 9.917879 8.081841 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550199 5.130734 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831024309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000025 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2792 367. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000256 -0.000000070 2 9 0.000000268 0.000000811 0.000000491 3 9 -0.000000020 0.000000741 0.000000112 4 8 -0.000000056 0.000000086 0.000000037 5 7 0.000000513 -0.000000099 0.000000431 6 7 0.000000245 -0.000000270 0.000000475 7 7 0.000000557 -0.000000193 0.000000659 8 7 -0.000000104 -0.000000042 -0.000000167 9 7 -0.000000441 -0.000001697 -0.000000884 10 6 0.000000456 -0.000000409 0.000000542 11 6 0.000000421 0.000000160 0.000000668 12 6 0.000000188 0.000000151 0.000000382 13 6 0.000000027 0.000000191 0.000000133 14 6 -0.000000045 0.000000446 0.000000028 15 6 -0.000000244 0.000000611 -0.000000244 16 6 -0.000000135 0.000000182 -0.000000056 17 6 -0.000000122 -0.000000162 -0.000000096 18 6 -0.000000103 -0.000000260 -0.000000377 19 6 -0.000000345 -0.000001440 -0.000000742 20 6 -0.000000200 -0.000000579 -0.000000422 21 6 -0.000000180 -0.000000807 -0.000000317 22 6 -0.000000335 -0.000001053 -0.000000497 23 6 -0.000000294 -0.000001171 -0.000000694 24 6 -0.000000324 -0.000000922 -0.000000648 25 6 -0.000000290 -0.000000626 -0.000000523 26 6 0.000000075 0.000000554 0.000000205 27 6 -0.000000010 0.000000548 0.000000151 28 6 0.000000097 0.000000748 0.000000178 29 6 0.000000125 0.000001009 0.000000368 30 6 0.000000188 0.000001031 0.000000484 31 6 0.000000216 0.000000763 0.000000413 32 1 0.000000475 -0.000000624 0.000000540 33 1 0.000000526 0.000000284 0.000000749 34 1 -0.000000085 -0.000000010 -0.000000197 35 1 0.000000040 0.000000586 0.000000144 36 1 -0.000000162 -0.000000229 -0.000000182 37 1 -0.000000133 -0.000000767 -0.000000291 38 1 -0.000000238 -0.000001265 -0.000000523 39 1 -0.000000407 -0.000000972 -0.000000744 40 1 -0.000000296 -0.000000468 -0.000000487 41 1 -0.000000051 0.000000344 -0.000000013 42 1 0.000000161 0.000001188 0.000000415 43 1 0.000000288 0.000001210 0.000000591 44 1 0.000000344 0.000000296 0.000000535 45 1 0.000000253 -0.000000071 0.000000277 46 1 -0.000000326 0.000000446 -0.000000358 47 1 -0.000000309 0.000000702 -0.000000312 48 1 -0.000000225 0.000000791 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000025 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.32D-11 DEPred=-6.93D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.35785392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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-0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.076282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112730 11.201110 5.092207 6 7 0 2.117572 10.929024 5.949313 7 7 0 2.699233 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764181 4.213630 11.972956 10 6 0 3.042220 11.800594 5.588992 11 6 0 1.476790 12.202164 4.271314 12 6 0 -0.110676 10.433587 5.114462 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979996 4.694075 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362618 10.059540 22 6 0 0.815611 5.789134 10.909368 23 6 0 2.015263 5.284081 10.388635 24 6 0 2.268888 5.361912 9.013073 25 6 0 1.328598 5.934744 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724349 0.662985 29 6 0 0.330575 10.509351 0.053109 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854829 6.095002 33 1 0 0.828076 12.596891 3.501707 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028787 6.770011 10.479512 38 1 0 0.624083 5.737026 11.975682 39 1 0 3.197518 4.971230 8.610946 40 1 0 1.519685 5.988970 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575998 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109015 6.146634 46 1 0 -0.481165 6.499091 3.637254 47 1 0 -2.256676 6.513198 3.635048 48 1 0 -1.363555 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841716 0.000000 6 N 5.924570 5.184268 6.195318 3.083104 1.348469 7 N 7.625228 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009735 10.158729 10 C 7.206046 5.845276 6.167913 4.057590 2.080651 11 C 6.591855 4.021895 5.238925 3.800811 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260117 17 C 1.713265 6.331302 9.521314 4.976122 5.916617 18 C 2.540814 6.345492 8.773194 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159452 20 C 3.979954 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720696 10.828841 6.073237 7.042209 22 C 6.069737 9.945707 11.625141 6.959517 7.950920 23 C 6.759702 10.211076 11.205365 6.762101 7.992368 24 C 6.292599 9.302076 9.900025 5.603862 7.127842 25 C 4.977783 7.982728 8.962363 4.465693 6.104519 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991426 6.920448 6.814218 4.782425 3.122707 33 H 6.776758 3.415753 5.039127 4.288985 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732414 11.359618 6.576982 7.296835 38 H 6.766781 10.808880 12.674553 7.981892 8.802115 39 H 7.118226 9.741428 9.737784 5.790569 7.452468 40 H 4.921526 7.361524 7.951031 3.613994 5.602417 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149052 2.310302 6.145747 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042557 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469747 4.877632 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170175 11.255063 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941743 0.000000 11 C 2.201628 1.321097 5.659482 11.329789 2.085211 12 C 2.430540 3.599551 3.369462 10.036997 3.469098 13 C 3.295083 4.407248 2.966600 10.004535 4.286285 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020390 8.031612 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236740 10.379950 6.482613 1.162374 9.093429 20 C 5.620833 7.858188 2.461103 5.390008 6.842567 21 C 6.536846 8.789908 3.730630 4.829831 7.715268 22 C 7.260559 9.511181 4.874979 3.508204 8.330777 23 C 7.182160 9.390766 5.085882 2.591265 8.158196 24 C 6.356277 8.521687 4.248215 3.509325 7.333417 25 C 5.523115 7.716493 2.867577 4.831462 6.634429 26 C 4.024344 4.365369 4.423074 11.339433 4.652803 27 C 4.398190 4.471400 5.180076 11.507106 4.775503 28 C 5.483738 5.047999 6.529368 12.820884 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298121 30 C 5.915789 5.416894 6.684520 13.782179 6.205067 31 C 4.909000 4.866024 5.359353 12.562637 5.432105 32 H 2.100039 2.150098 6.347622 9.643258 1.081838 33 H 3.230380 2.148552 6.153834 12.274438 3.145358 34 H 3.243618 5.022888 1.912373 8.158650 4.380865 35 H 5.082662 6.126277 3.320697 10.941708 6.139024 36 H 6.889745 8.921495 3.349247 7.712524 8.190132 37 H 6.907942 9.116554 4.071849 5.633648 8.111538 38 H 8.093483 10.325589 5.833748 3.490123 9.132582 39 H 6.614067 8.664823 4.888200 3.492589 7.469709 40 H 5.108752 7.194924 2.520195 5.646024 6.196303 41 H 4.188005 4.537491 4.923208 10.699309 4.577861 42 H 7.122996 6.232871 8.277093 14.912508 7.123515 43 H 6.712350 6.088907 7.445593 14.694866 6.974686 44 H 3.258278 3.957385 4.081755 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211199 3.746531 46 H 5.632349 6.953059 2.986135 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538475 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977374 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563969 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368311 8.960329 8.921264 8.914422 9.256570 20 C 7.381182 5.359480 5.277399 4.930074 5.474198 21 C 8.374821 6.405201 6.524100 6.142546 6.763525 22 C 9.253533 7.483975 7.589955 7.340135 7.878862 23 C 9.250483 7.671631 7.622060 7.537870 7.927691 24 C 8.360666 6.825202 6.589766 6.593712 6.867654 25 C 7.383520 5.626585 5.334348 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581281 4.861184 5.902132 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621365 6.561134 6.817614 6.309318 7.040842 38 H 10.093681 8.347089 8.552888 8.271610 8.857399 39 H 8.606957 7.280583 6.930189 7.069573 7.210347 40 H 6.829395 5.136012 4.615308 4.607075 4.786767 41 H 4.007831 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058688 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222800 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722954 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935454 7.048818 8.888712 7.142675 33 H 5.722140 7.618956 7.213456 11.283116 8.076524 34 H 2.428646 4.176597 3.161359 7.096286 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738003 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774739 8.661644 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874848 6.123345 45 H 2.552588 3.919491 3.531084 8.120787 4.475389 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031563 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356626 8.133944 7.049406 28 C 10.079066 10.986588 10.715479 9.471073 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323625 11.430713 11.448784 10.353768 9.123393 31 C 8.969958 10.100845 10.180204 9.137468 7.875340 32 H 7.923980 8.372054 8.095483 7.325237 6.817646 33 H 9.097291 10.060773 10.115156 9.208475 8.151354 34 H 5.105028 5.998751 5.843248 4.725098 3.531860 35 H 6.800761 8.070042 8.397787 7.540983 6.166329 36 H 2.928442 4.248958 5.272059 5.286503 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054334 12.213627 12.314748 11.265669 10.002673 44 H 7.090156 8.247363 8.557004 7.778495 6.542492 45 H 5.419005 6.518340 6.813476 6.092264 4.902043 46 H 6.434165 7.420870 7.299969 6.144542 4.914866 47 H 6.773744 7.929625 8.085242 7.122454 5.811281 48 H 7.826407 8.928558 8.928057 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623590 5.608476 6.429634 7.194207 7.206750 33 H 3.141590 3.656985 4.065569 4.061792 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336218 9.142082 10.511768 11.159768 10.518180 38 H 10.051640 10.628418 12.013635 12.845582 12.382238 39 H 8.137892 8.171038 9.453981 10.588991 10.571217 40 H 5.884063 6.111598 7.450808 8.461090 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733615 5.439413 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012215 4.960223 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739703 8.543080 5.218980 5.204583 37 H 9.141247 8.386697 9.278483 5.635009 6.814616 38 H 11.036384 9.131578 10.904477 7.023347 8.939196 39 H 9.432232 7.372443 9.479941 5.012386 8.078923 40 H 7.115638 6.447231 7.558659 2.743519 5.623993 41 H 3.368800 5.267282 4.217325 3.169807 4.519809 42 H 3.389592 7.975396 4.828799 6.929638 6.059533 43 H 2.135646 7.996783 4.100765 6.553034 4.571490 44 H 2.804012 5.153283 2.682089 3.640363 2.559999 45 H 4.103361 4.595575 3.788896 2.553411 3.023851 46 H 4.246711 7.401176 6.238241 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722860 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708447 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804674 10.087219 7.322785 5.421504 42 H 11.087156 12.242933 13.917231 11.564552 9.479899 43 H 9.721110 11.165608 13.133875 11.535417 9.225507 44 H 6.026060 7.104823 9.056878 8.291861 6.097300 45 H 4.824828 5.524790 7.339132 6.661954 4.586987 46 H 5.804355 6.869482 8.445810 6.372180 4.036744 47 H 5.371365 6.958474 8.858182 7.542245 5.155842 48 H 6.700587 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906836 4.821750 48 H 3.550199 5.130732 4.544280 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829096731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000023 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3610 3444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000068 0.000000182 0.000000045 2 9 0.000000231 0.000000820 0.000000482 3 9 -0.000000030 0.000000752 0.000000119 4 8 0.000000008 0.000000090 -0.000000120 5 7 0.000000185 0.000000039 0.000000469 6 7 0.000000453 -0.000000432 0.000000404 7 7 0.000000465 -0.000000165 0.000000760 8 7 -0.000000037 -0.000000179 -0.000000136 9 7 -0.000000438 -0.000001669 -0.000000894 10 6 0.000000470 -0.000000331 0.000000509 11 6 0.000000597 0.000000022 0.000000647 12 6 0.000000292 0.000000095 0.000000341 13 6 0.000000100 0.000000374 0.000000155 14 6 -0.000000031 0.000000412 -0.000000048 15 6 -0.000000241 0.000000602 -0.000000203 16 6 -0.000000188 0.000000238 -0.000000132 17 6 -0.000000044 -0.000000124 -0.000000269 18 6 -0.000000253 -0.000000269 -0.000000066 19 6 -0.000000293 -0.000001522 -0.000000690 20 6 -0.000000227 -0.000000552 -0.000000371 21 6 -0.000000195 -0.000000772 -0.000000507 22 6 -0.000000275 -0.000001054 -0.000000512 23 6 -0.000000389 -0.000001110 -0.000000643 24 6 -0.000000353 -0.000000929 -0.000000729 25 6 -0.000000343 -0.000000634 -0.000000483 26 6 0.000000094 0.000000531 0.000000240 27 6 0.000000087 0.000000512 0.000000067 28 6 0.000000005 0.000000786 0.000000198 29 6 0.000000162 0.000000997 0.000000394 30 6 0.000000250 0.000001012 0.000000429 31 6 0.000000112 0.000000851 0.000000341 32 1 0.000000462 -0.000000626 0.000000529 33 1 0.000000499 0.000000300 0.000000759 34 1 -0.000000086 -0.000000105 -0.000000019 35 1 0.000000012 0.000000611 0.000000146 36 1 -0.000000064 -0.000000223 -0.000000245 37 1 -0.000000091 -0.000000738 -0.000000294 38 1 -0.000000205 -0.000001247 -0.000000508 39 1 -0.000000397 -0.000001002 -0.000000719 40 1 -0.000000310 -0.000000481 -0.000000512 41 1 -0.000000052 0.000000341 0.000000002 42 1 0.000000160 0.000001179 0.000000445 43 1 0.000000283 0.000001208 0.000000607 44 1 0.000000319 0.000000292 0.000000487 45 1 0.000000219 -0.000000045 0.000000354 46 1 -0.000000307 0.000000453 -0.000000353 47 1 -0.000000331 0.000000692 -0.000000309 48 1 -0.000000222 0.000000819 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000034 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= 3.14D-11 DEPred=-5.08D-12 R=-6.18D+00 Trust test=-6.18D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.99364974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 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3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.037324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975532 6.693350 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382603 9.366920 -0.039966 4 8 0 1.081472 8.427443 4.474812 5 7 0 1.112727 11.201107 5.092210 6 7 0 2.117576 10.929013 5.949305 7 7 0 2.699220 12.613277 4.557547 8 7 0 -0.488850 7.381082 6.490147 9 7 0 3.764182 4.213639 11.972959 10 6 0 3.042218 11.800592 5.588987 11 6 0 1.476777 12.202171 4.271326 12 6 0 -0.110677 10.433579 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352210 8.341256 4.377536 15 6 0 -1.363536 7.116940 3.455189 16 6 0 -1.474794 7.893208 5.807155 17 6 0 -2.183720 7.277522 8.049443 18 6 0 -0.864190 7.032598 7.768889 19 6 0 2.979996 4.694081 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114977 6.362648 10.059542 22 6 0 0.815624 5.789166 10.909371 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268875 5.361886 9.013069 25 6 0 1.328584 5.934716 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182925 9.292710 1.975278 28 6 0 1.296069 9.724358 0.662988 29 6 0 0.330579 10.509361 0.053113 30 6 0 -0.787956 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996888 11.854825 6.094990 33 1 0 0.828055 12.596905 3.501729 34 1 0 0.904311 7.985724 5.327958 35 1 0 -2.211719 8.974565 4.140772 36 1 0 -2.733752 7.069968 8.956131 37 1 0 -1.028763 6.770064 10.479515 38 1 0 0.624106 5.737082 11.975688 39 1 0 3.197495 4.971182 8.610941 40 1 0 1.519661 5.988920 7.105917 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453414 10.828091 -0.975813 43 1 0 -1.575995 11.482672 0.371983 44 1 0 -0.940590 11.085154 4.835920 45 1 0 -0.253852 10.109005 6.146637 46 1 0 -0.481162 6.499087 3.637248 47 1 0 -2.256673 6.513192 3.635038 48 1 0 -1.363550 7.424950 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439567 3.884175 5.596076 2.841719 0.000000 6 N 5.924574 5.184265 6.195300 3.083098 1.348469 7 N 7.625226 5.329493 5.637039 4.488336 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371711 9 N 9.343262 12.684791 13.144407 9.009732 10.158721 10 C 7.206049 5.845271 6.167898 4.057591 2.080651 11 C 6.591850 4.021890 5.238933 3.800822 1.344810 12 C 4.083769 3.010826 5.824291 2.419702 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976121 5.916613 18 C 2.540814 6.345489 8.773195 4.072117 5.333786 19 C 8.183771 11.568646 12.244536 7.975554 9.159445 20 C 3.979953 7.629225 9.471605 4.749107 6.043870 21 C 4.695789 8.720683 10.828833 6.073227 7.042182 22 C 6.069738 9.945695 11.625134 6.959507 7.950895 23 C 6.759701 10.211071 11.205365 6.762098 7.992361 24 C 6.292597 9.302080 9.900034 5.603869 7.127855 25 C 4.977782 7.982734 8.962373 4.465702 6.104536 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672517 29 C 7.833789 3.615124 2.350454 4.944658 5.146141 30 C 6.920196 2.342378 3.607361 4.795110 4.708990 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991431 6.920442 6.814196 4.782423 3.122707 33 H 6.776749 3.415747 5.039150 4.289000 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241668 10.601077 6.039941 6.840437 37 H 4.419719 8.732392 11.359603 6.576964 7.296792 38 H 6.766782 10.808862 12.674541 7.981878 8.802079 39 H 7.118224 9.741438 9.737800 5.790583 7.452495 40 H 4.921523 7.361539 7.951050 3.614017 5.602455 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439582 44 H 4.149045 2.310303 6.145748 3.358953 2.072496 45 H 3.492321 3.839084 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472433 2.619522 5.173624 47 H 3.462979 4.387733 6.570563 3.938628 5.954221 48 H 4.608690 3.469748 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424531 0.000000 9 N 9.170167 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329784 2.085210 12 C 2.430540 3.599550 3.369458 10.036987 3.469098 13 C 3.295078 4.407250 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357367 6.774981 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020392 8.031608 2.305366 7.756216 7.336378 18 C 5.232960 7.358980 1.377499 6.858758 6.538025 19 C 8.236733 10.379948 6.482612 1.162374 9.093426 20 C 5.620830 7.858186 2.461103 5.390008 6.842567 21 C 6.536822 8.789882 3.730627 4.829831 7.715243 22 C 7.260535 9.511157 4.874977 3.508204 8.330754 23 C 7.182154 9.390764 5.085882 2.591265 8.158194 24 C 6.356292 8.521711 4.248216 3.509325 7.333439 25 C 5.523134 7.716519 2.867579 4.831462 6.634454 26 C 4.024335 4.365369 4.423073 11.339429 4.652796 27 C 4.398176 4.471401 5.180076 11.507104 4.775493 28 C 5.483723 5.047998 6.529369 12.820883 5.623633 29 C 6.175317 5.506982 7.203679 13.910732 6.298108 30 C 5.915779 5.416887 6.684519 13.782175 6.205056 31 C 4.908993 4.866019 5.359353 12.562633 5.432097 32 H 2.100039 2.150098 6.347627 9.643256 1.081838 33 H 3.230380 2.148552 6.153835 12.274434 3.145358 34 H 3.243615 5.022896 1.912373 8.158647 4.380868 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889747 8.921491 3.349247 7.712523 8.190133 37 H 6.907903 9.116508 4.071844 5.633649 8.111496 38 H 8.093448 10.325550 5.833745 3.490123 9.132545 39 H 6.614097 8.664866 4.888203 3.492588 7.469749 40 H 5.108794 7.194974 2.520200 5.646024 6.196352 41 H 4.187989 4.537496 4.923209 10.699308 4.577851 42 H 7.122982 6.232865 8.277094 14.912506 7.123500 43 H 6.712341 6.088898 7.445593 14.694862 6.974675 44 H 3.258280 3.957382 4.081750 10.967676 4.116033 45 H 2.516948 4.185358 2.759490 9.211187 3.746534 46 H 5.632344 6.953064 2.986135 9.629656 6.658036 47 H 6.632448 7.913465 3.468440 10.538480 7.736456 48 H 6.078357 6.931867 4.176264 11.318948 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669653 18 C 6.666150 4.379546 4.264950 3.667700 4.343325 19 C 10.368307 8.960319 8.921259 8.914421 9.256573 20 C 7.381178 5.359471 5.277396 4.930074 5.474200 21 C 8.374793 6.405177 6.524087 6.142542 6.763530 22 C 9.253508 7.483952 7.589943 7.340132 7.878868 23 C 9.250479 7.671622 7.622056 7.537870 7.927693 24 C 8.360685 6.825207 6.589771 6.593714 6.867653 25 C 7.383541 5.626594 5.334355 5.232069 5.558022 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654945 29 C 4.687504 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581289 4.861187 5.902140 34 H 4.384360 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621318 6.561097 6.817593 6.309311 7.040849 38 H 10.093643 8.347058 8.552871 8.271606 8.857406 39 H 8.606993 7.280599 6.930201 7.069577 7.210343 40 H 6.829438 5.136037 4.615326 4.607080 4.786760 41 H 4.007842 3.822479 2.724037 3.860047 3.813597 42 H 5.519767 6.129056 5.434472 6.172761 6.058690 43 H 5.004196 5.073351 4.697584 5.095393 5.348917 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834324 4.707806 3.511238 2.170524 1.092955 48 H 5.862248 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722951 9.089299 31 C 4.527306 6.851782 6.606902 11.482583 7.761149 32 H 6.761402 7.935459 7.048822 8.888711 7.142677 33 H 5.722139 7.618945 7.213450 11.283111 8.076519 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738008 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774737 8.661642 13.617501 9.866465 44 H 3.378934 5.135189 5.003135 9.874837 6.123335 45 H 2.552588 3.919485 3.531076 8.120775 4.475379 46 H 2.763942 4.792925 4.183515 8.565967 5.078979 47 H 2.689585 4.480680 4.392893 9.428876 5.578476 48 H 3.434301 5.703897 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031552 9.072266 9.025009 7.915838 6.705360 27 C 8.696271 9.603528 9.356625 8.133951 7.049415 28 C 10.079056 10.986580 10.715478 9.471080 8.410989 29 C 10.840774 11.847947 11.703191 10.513529 9.372113 30 C 10.323614 11.430703 11.448781 10.353774 9.123400 31 C 8.969945 10.100833 10.180201 9.137474 7.875347 32 H 7.923958 8.372032 8.095483 7.325262 6.817674 33 H 9.097263 10.060747 10.115151 9.208492 8.151373 34 H 5.105018 5.998742 5.843246 4.725103 3.531868 35 H 6.800756 8.070038 8.397786 7.540985 6.166331 36 H 2.928447 4.248961 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247967 9.040575 8.662396 7.387671 6.404446 42 H 11.918151 12.914316 12.740724 11.530527 10.411048 43 H 11.054322 12.213616 12.314745 11.265674 10.002679 44 H 7.090129 8.247338 8.556992 7.778499 6.542498 45 H 5.418977 6.518315 6.813464 6.092268 4.902050 46 H 6.434172 7.420877 7.299972 6.144540 4.914863 47 H 6.773756 7.929637 8.085246 7.122451 5.811277 48 H 7.826411 8.928562 8.928059 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608461 6.429615 7.194189 7.206736 33 H 3.141603 3.657006 4.065590 4.061807 3.593029 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336199 9.142065 10.511751 11.159750 10.518160 38 H 10.051624 10.628404 12.013621 12.845567 12.382222 39 H 8.137905 8.171053 9.453996 10.589005 10.571230 40 H 5.884081 6.111617 7.450827 8.461107 8.304419 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012216 4.960234 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739708 8.543067 5.218979 5.204584 37 H 9.141226 8.386658 9.278435 5.634993 6.814608 38 H 11.036368 9.131541 10.904437 7.023334 8.939190 39 H 9.432244 7.372487 9.479975 5.012397 8.078928 40 H 7.115654 6.447283 7.558700 2.743541 5.623998 41 H 3.368800 5.267268 4.217348 3.169807 4.519809 42 H 3.389592 7.975377 4.828814 6.929638 6.059532 43 H 2.135645 7.996770 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682082 3.640361 2.559998 45 H 4.103362 4.595579 3.788893 2.553410 3.023854 46 H 4.246713 7.401172 6.238253 2.643506 3.062083 47 H 4.425519 8.584371 6.822381 3.876357 2.513193 48 H 3.063953 7.871545 5.722870 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305998 0.000000 38 H 4.708452 2.457146 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762718 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804659 10.087207 7.322801 5.421525 42 H 11.087156 12.242915 13.917216 11.564567 9.479916 43 H 9.721109 11.165588 13.133858 11.535429 9.225523 44 H 6.026050 7.104783 9.056845 8.291874 6.097321 45 H 4.824821 5.524749 7.339098 6.661968 4.587011 46 H 5.804359 6.869491 8.445819 6.372176 4.036734 47 H 5.371371 6.958492 8.858198 7.542237 5.155828 48 H 6.700590 8.106205 9.917879 8.081840 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821751 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830775986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000025 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2813 2691. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000011 0.000000266 -0.000000095 2 9 0.000000277 0.000000809 0.000000485 3 9 -0.000000008 0.000000738 0.000000102 4 8 -0.000000073 0.000000088 0.000000055 5 7 0.000000536 -0.000000117 0.000000462 6 7 0.000000226 -0.000000237 0.000000438 7 7 0.000000602 -0.000000167 0.000000655 8 7 -0.000000182 0.000000002 -0.000000234 9 7 -0.000000450 -0.000001692 -0.000000891 10 6 0.000000443 -0.000000443 0.000000569 11 6 0.000000376 0.000000135 0.000000669 12 6 0.000000193 0.000000159 0.000000390 13 6 0.000000017 0.000000195 0.000000111 14 6 -0.000000066 0.000000449 0.000000053 15 6 -0.000000239 0.000000610 -0.000000243 16 6 -0.000000051 0.000000147 -0.000000018 17 6 -0.000000166 -0.000000161 -0.000000070 18 6 -0.000000046 -0.000000250 -0.000000449 19 6 -0.000000401 -0.000001406 -0.000000792 20 6 -0.000000179 -0.000000593 -0.000000401 21 6 -0.000000169 -0.000000819 -0.000000294 22 6 -0.000000274 -0.000001083 -0.000000507 23 6 -0.000000295 -0.000001170 -0.000000694 24 6 -0.000000330 -0.000000926 -0.000000588 25 6 -0.000000269 -0.000000636 -0.000000521 26 6 0.000000074 0.000000559 0.000000191 27 6 -0.000000044 0.000000557 0.000000181 28 6 0.000000110 0.000000736 0.000000190 29 6 0.000000120 0.000001018 0.000000353 30 6 0.000000169 0.000001035 0.000000500 31 6 0.000000248 0.000000735 0.000000436 32 1 0.000000480 -0.000000620 0.000000540 33 1 0.000000522 0.000000290 0.000000739 34 1 -0.000000070 -0.000000009 -0.000000208 35 1 0.000000048 0.000000575 0.000000146 36 1 -0.000000180 -0.000000236 -0.000000150 37 1 -0.000000146 -0.000000764 -0.000000288 38 1 -0.000000238 -0.000001266 -0.000000533 39 1 -0.000000417 -0.000000965 -0.000000739 40 1 -0.000000298 -0.000000464 -0.000000483 41 1 -0.000000052 0.000000346 -0.000000018 42 1 0.000000163 0.000001189 0.000000406 43 1 0.000000286 0.000001213 0.000000586 44 1 0.000000351 0.000000294 0.000000541 45 1 0.000000260 -0.000000060 0.000000257 46 1 -0.000000336 0.000000449 -0.000000363 47 1 -0.000000305 0.000000701 -0.000000315 48 1 -0.000000226 0.000000786 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001692 RMS 0.000000509 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 0.000000032 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -2.32D-11 DEPred=-7.04D-12 R= 3.30D+00 Trust test= 3.30D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.93288941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.106234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975541 6.693355 2 9 0 -1.999297 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112730 11.201110 5.092207 6 7 0 2.117571 10.929025 5.949314 7 7 0 2.699233 12.613269 4.557539 8 7 0 -0.488849 7.381089 6.490151 9 7 0 3.764181 4.213629 11.972956 10 6 0 3.042219 11.800595 5.588993 11 6 0 1.476791 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183718 7.277527 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979996 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362619 10.059540 22 6 0 0.815612 5.789134 10.909368 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268888 5.361911 9.013073 25 6 0 1.328597 5.934743 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724349 0.662985 29 6 0 0.330575 10.509351 0.053109 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996885 11.854830 6.095003 33 1 0 0.828077 12.596890 3.501706 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069974 8.956135 37 1 0 -1.028786 6.770012 10.479512 38 1 0 0.624083 5.737027 11.975682 39 1 0 3.197517 4.971229 8.610946 40 1 0 1.519685 5.988970 7.105924 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481165 6.499091 3.637254 47 1 0 -2.256676 6.513197 3.635048 48 1 0 -1.363555 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841716 0.000000 6 N 5.924569 5.184268 6.195318 3.083104 1.348469 7 N 7.625227 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009736 10.158730 10 C 7.206045 5.845276 6.167914 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800810 1.344810 12 C 4.083771 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159453 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720696 10.828841 6.073237 7.042209 22 C 6.069737 9.945707 11.625141 6.959516 7.950920 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900025 5.603862 7.127843 25 C 4.977783 7.982728 8.962363 4.465693 6.104520 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991425 6.920448 6.814219 4.782425 3.122707 33 H 6.776758 3.415753 5.039126 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732414 11.359617 6.576982 7.296834 38 H 6.766781 10.808880 12.674553 7.981892 8.802115 39 H 7.118226 9.741428 9.737784 5.790569 7.452469 40 H 4.921526 7.361525 7.951031 3.613994 5.602418 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149051 2.310303 6.145748 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570560 3.938629 5.954220 48 H 4.608688 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170176 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941743 0.000000 11 C 2.201628 1.321097 5.659482 11.329789 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966600 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020389 8.031611 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236741 10.379950 6.482613 1.162374 9.093430 20 C 5.620833 7.858187 2.461103 5.390008 6.842567 21 C 6.536846 8.789908 3.730630 4.829831 7.715267 22 C 7.260559 9.511181 4.874979 3.508204 8.330777 23 C 7.182161 9.390766 5.085882 2.591265 8.158196 24 C 6.356278 8.521687 4.248215 3.509325 7.333418 25 C 5.523116 7.716494 2.867577 4.831462 6.634429 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180075 11.507107 4.775504 28 C 5.483739 5.047999 6.529368 12.820884 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298122 30 C 5.915790 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243619 5.022888 1.912373 8.158650 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921495 3.349247 7.712525 8.190131 37 H 6.907941 9.116553 4.071849 5.633648 8.111537 38 H 8.093483 10.325589 5.833748 3.490123 9.132581 39 H 6.614069 8.664823 4.888200 3.492589 7.469710 40 H 5.108753 7.194924 2.520195 5.646024 6.196304 41 H 4.188005 4.537491 4.923208 10.699309 4.577861 42 H 7.122997 6.232871 8.277093 14.912508 7.123516 43 H 6.712350 6.088907 7.445593 14.694866 6.974687 44 H 3.258277 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986134 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538474 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782505 4.812232 3.912268 4.669651 18 C 6.666154 4.379552 4.264952 3.667700 4.343322 19 C 10.368312 8.960329 8.921264 8.914422 9.256570 20 C 7.381182 5.359480 5.277399 4.930074 5.474198 21 C 8.374820 6.405201 6.524100 6.142546 6.763525 22 C 9.253533 7.483975 7.589955 7.340135 7.878862 23 C 9.250483 7.671632 7.622060 7.537870 7.927690 24 C 8.360667 6.825202 6.589766 6.593712 6.867654 25 C 7.383520 5.626586 5.334348 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626286 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124997 5.740458 5.871529 4.948571 5.669218 37 H 8.621364 6.561134 6.817613 6.309318 7.040842 38 H 10.093681 8.347089 8.552888 8.271610 8.857399 39 H 8.606958 7.280584 6.930190 7.069573 7.210346 40 H 6.829395 5.136012 4.615308 4.607075 4.786766 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722954 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935453 7.048818 8.888712 7.142675 33 H 5.722139 7.618956 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773228 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183018 5.881495 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617505 9.866468 44 H 3.378938 5.135198 5.003144 9.874848 6.123346 45 H 2.552588 3.919491 3.531084 8.120787 4.475390 46 H 2.763942 4.792922 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703895 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031563 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356626 8.133944 7.049406 28 C 10.079066 10.986588 10.715479 9.471073 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323625 11.430713 11.448784 10.353768 9.123393 31 C 8.969958 10.100845 10.180204 9.137468 7.875340 32 H 7.923980 8.372054 8.095483 7.325238 6.817647 33 H 9.097291 10.060773 10.115156 9.208475 8.151354 34 H 5.105028 5.998751 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272059 5.286503 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247975 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411040 43 H 11.054334 12.213627 12.314748 11.265669 10.002673 44 H 7.090156 8.247363 8.557004 7.778496 6.542493 45 H 5.419004 6.518341 6.813476 6.092265 4.902043 46 H 6.434164 7.420870 7.299969 6.144542 4.914865 47 H 6.773744 7.929625 8.085241 7.122453 5.811281 48 H 7.826407 8.928558 8.928057 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608477 6.429635 7.194208 7.206751 33 H 3.141589 3.656984 4.065568 4.061791 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336218 9.142082 10.511768 11.159768 10.518180 38 H 10.051640 10.628418 12.013635 12.845582 12.382238 39 H 8.137892 8.171038 9.453981 10.588991 10.571217 40 H 5.884063 6.111598 7.450808 8.461090 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733615 5.439413 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012216 4.960223 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739702 8.543080 5.218980 5.204583 37 H 9.141247 8.386696 9.278482 5.635009 6.814616 38 H 11.036384 9.131577 10.904477 7.023347 8.939196 39 H 9.432232 7.372444 9.479942 5.012386 8.078924 40 H 7.115638 6.447232 7.558659 2.743519 5.623993 41 H 3.368800 5.267283 4.217324 3.169806 4.519809 42 H 3.389592 7.975397 4.828799 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023851 46 H 4.246712 7.401176 6.238240 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708447 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804674 10.087219 7.322785 5.421504 42 H 11.087156 12.242933 13.917230 11.564552 9.479899 43 H 9.721110 11.165608 13.133875 11.535418 9.225508 44 H 6.026059 7.104823 9.056878 8.291862 6.097301 45 H 4.824828 5.524790 7.339132 6.661955 4.586987 46 H 5.804355 6.869482 8.445809 6.372180 4.036743 47 H 5.371365 6.958474 8.858182 7.542245 5.155841 48 H 6.700587 8.106200 9.917874 8.081841 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829058576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3294 3011. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000079 0.000000185 0.000000032 2 9 0.000000231 0.000000820 0.000000477 3 9 -0.000000020 0.000000750 0.000000110 4 8 -0.000000004 0.000000084 -0.000000110 5 7 0.000000194 0.000000027 0.000000523 6 7 0.000000442 -0.000000422 0.000000349 7 7 0.000000507 -0.000000129 0.000000764 8 7 -0.000000103 -0.000000137 -0.000000205 9 7 -0.000000393 -0.000001694 -0.000000855 10 6 0.000000455 -0.000000355 0.000000528 11 6 0.000000561 -0.000000017 0.000000644 12 6 0.000000306 0.000000097 0.000000344 13 6 0.000000103 0.000000388 0.000000139 14 6 -0.000000051 0.000000407 -0.000000021 15 6 -0.000000238 0.000000607 -0.000000199 16 6 -0.000000106 0.000000212 -0.000000108 17 6 -0.000000095 -0.000000110 -0.000000250 18 6 -0.000000230 -0.000000271 -0.000000095 19 6 -0.000000560 -0.000001363 -0.000000932 20 6 -0.000000221 -0.000000560 -0.000000362 21 6 -0.000000195 -0.000000784 -0.000000422 22 6 -0.000000088 -0.000001135 -0.000000567 23 6 -0.000000297 -0.000001164 -0.000000549 24 6 -0.000000377 -0.000000947 -0.000000538 25 6 -0.000000263 -0.000000670 -0.000000497 26 6 0.000000102 0.000000532 0.000000230 27 6 0.000000068 0.000000516 0.000000081 28 6 0.000000000 0.000000783 0.000000213 29 6 0.000000162 0.000001003 0.000000381 30 6 0.000000237 0.000001014 0.000000441 31 6 0.000000131 0.000000839 0.000000348 32 1 0.000000465 -0.000000621 0.000000524 33 1 0.000000497 0.000000310 0.000000753 34 1 -0.000000078 -0.000000102 -0.000000022 35 1 0.000000019 0.000000606 0.000000145 36 1 -0.000000063 -0.000000230 -0.000000230 37 1 -0.000000106 -0.000000722 -0.000000303 38 1 -0.000000222 -0.000001228 -0.000000546 39 1 -0.000000436 -0.000000986 -0.000000729 40 1 -0.000000326 -0.000000475 -0.000000527 41 1 -0.000000052 0.000000343 -0.000000003 42 1 0.000000162 0.000001179 0.000000443 43 1 0.000000282 0.000001209 0.000000604 44 1 0.000000325 0.000000286 0.000000486 45 1 0.000000215 -0.000000034 0.000000350 46 1 -0.000000312 0.000000455 -0.000000357 47 1 -0.000000330 0.000000690 -0.000000313 48 1 -0.000000222 0.000000815 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001694 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000036 Search for a local minimum. Step number 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= 2.32D-11 DEPred=-7.11D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.72986656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 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0.00000 0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.040056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975531 6.693349 2 9 0 -1.999296 10.813147 2.800569 3 9 0 2.382604 9.366922 -0.039965 4 8 0 1.081472 8.427442 4.474812 5 7 0 1.112725 11.201106 5.092211 6 7 0 2.117576 10.929012 5.949304 7 7 0 2.699217 12.613279 4.557549 8 7 0 -0.488850 7.381081 6.490146 9 7 0 3.764182 4.213641 11.972959 10 6 0 3.042217 11.800592 5.588987 11 6 0 1.476774 12.202173 4.271329 12 6 0 -0.110678 10.433578 5.114465 13 6 0 -0.055619 9.193673 4.182002 14 6 0 -1.352210 8.341255 4.377535 15 6 0 -1.363535 7.116939 3.455187 16 6 0 -1.474794 7.893206 5.807154 17 6 0 -2.183720 7.277521 8.049443 18 6 0 -0.864190 7.032597 7.768888 19 6 0 2.979996 4.694082 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114973 6.362655 10.059543 22 6 0 0.815627 5.789173 10.909372 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268872 5.361880 9.013068 25 6 0 1.328582 5.934709 8.171801 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292711 1.975279 28 6 0 1.296071 9.724359 0.662989 29 6 0 0.330580 10.509363 0.053114 30 6 0 -0.787956 10.870535 0.796549 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996887 11.854824 6.094989 33 1 0 0.828051 12.596908 3.501734 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974563 4.140771 36 1 0 -2.733751 7.069968 8.956131 37 1 0 -1.028758 6.770077 10.479516 38 1 0 0.624112 5.737095 11.975690 39 1 0 3.197489 4.971171 8.610939 40 1 0 1.519656 5.988908 7.105915 41 1 0 1.957306 8.680205 2.419939 42 1 0 0.453416 10.828094 -0.975812 43 1 0 -1.575995 11.482673 0.371984 44 1 0 -0.940591 11.085153 4.835921 45 1 0 -0.253853 10.109003 6.146637 46 1 0 -0.481161 6.499086 3.637247 47 1 0 -2.256672 6.513191 3.635037 48 1 0 -1.363549 7.424949 2.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439566 3.884175 5.596075 2.841720 0.000000 6 N 5.924574 5.184265 6.195298 3.083097 1.348469 7 N 7.625225 5.329492 5.637040 4.488338 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371711 9 N 9.343261 12.684790 13.144406 9.009732 10.158719 10 C 7.206048 5.845270 6.167896 4.057591 2.080651 11 C 6.591849 4.021889 5.238934 3.800823 1.344810 12 C 4.083768 3.010826 5.824291 2.419702 1.444406 13 C 4.031163 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595720 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331298 9.521315 4.976121 5.916611 18 C 2.540814 6.345488 8.773195 4.072117 5.333785 19 C 8.183771 11.568645 12.244535 7.975553 9.159443 20 C 3.979953 7.629225 9.471605 4.749107 6.043869 21 C 4.695789 8.720680 10.828831 6.073224 7.042176 22 C 6.069738 9.945692 11.625132 6.959504 7.950890 23 C 6.759701 10.211070 11.205365 6.762098 7.992360 24 C 6.292597 9.302082 9.900036 5.603871 7.127858 25 C 4.977781 7.982735 8.962375 4.465704 6.104540 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146140 30 C 6.920196 2.342378 3.607361 4.795110 4.708989 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991431 6.920442 6.814193 4.782423 3.122707 33 H 6.776747 3.415747 5.039154 4.289003 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241668 10.601077 6.039941 6.840436 37 H 4.419720 8.732388 11.359599 6.576960 7.296782 38 H 6.766782 10.808858 12.674538 7.981874 8.802070 39 H 7.118224 9.741441 9.737804 5.790587 7.452502 40 H 4.921523 7.361543 7.951054 3.614022 5.602464 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439581 44 H 4.149044 2.310304 6.145748 3.358953 2.072496 45 H 3.492320 3.839084 6.765770 2.721349 2.042557 46 H 4.205339 4.649289 5.472434 2.619522 5.173624 47 H 3.462981 4.387733 6.570564 3.938628 5.954221 48 H 4.608691 3.469749 4.877634 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424531 0.000000 9 N 9.170165 11.255060 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941738 0.000000 11 C 2.201628 1.321097 5.659483 11.329783 2.085210 12 C 2.430540 3.599550 3.369458 10.036986 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475973 10.045154 5.722378 15 C 5.733293 6.923216 3.169513 10.357367 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020391 8.031607 2.305366 7.756215 7.336377 18 C 5.232959 7.358980 1.377499 6.858757 6.538024 19 C 8.236732 10.379947 6.482612 1.162374 9.093425 20 C 5.620829 7.858185 2.461103 5.390008 6.842566 21 C 6.536815 8.789875 3.730626 4.829831 7.715236 22 C 7.260529 9.511150 4.874976 3.508204 8.330747 23 C 7.182153 9.390763 5.085882 2.591264 8.158193 24 C 6.356296 8.521716 4.248217 3.509324 7.333444 25 C 5.523139 7.716525 2.867580 4.831462 6.634459 26 C 4.024333 4.365369 4.423073 11.339429 4.652795 27 C 4.398173 4.471402 5.180076 11.507104 4.775492 28 C 5.483720 5.047998 6.529369 12.820882 5.623631 29 C 6.175315 5.506981 7.203679 13.910731 6.298106 30 C 5.915778 5.416887 6.684519 13.782175 6.205054 31 C 4.908992 4.866019 5.359352 12.562632 5.432096 32 H 2.100039 2.150098 6.347627 9.643255 1.081838 33 H 3.230380 2.148552 6.153835 12.274432 3.145358 34 H 3.243614 5.022897 1.912373 8.158646 4.380868 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921489 3.349247 7.712522 8.190132 37 H 6.907892 9.116496 4.071843 5.633649 8.111485 38 H 8.093439 10.325540 5.833744 3.490123 9.132534 39 H 6.614105 8.664875 4.888203 3.492588 7.469759 40 H 5.108804 7.194986 2.520201 5.646024 6.196364 41 H 4.187987 4.537497 4.923209 10.699308 4.577850 42 H 7.122980 6.232864 8.277094 14.912505 7.123499 43 H 6.712340 6.088897 7.445592 14.694861 6.974674 44 H 3.258280 3.957381 4.081749 10.967674 4.116033 45 H 2.516949 4.185358 2.759489 9.211185 3.746535 46 H 5.632343 6.953065 2.986135 9.629656 6.658036 47 H 6.632447 7.913466 3.468440 10.538480 7.736456 48 H 6.078356 6.931868 4.176264 11.318947 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965488 2.519205 1.503191 2.479258 17 C 7.205938 4.782498 4.812229 3.912268 4.669654 18 C 6.666149 4.379544 4.264950 3.667700 4.343325 19 C 10.368306 8.960317 8.921259 8.914420 9.256573 20 C 7.381177 5.359470 5.277395 4.930073 5.474201 21 C 8.374786 6.405171 6.524085 6.142542 6.763532 22 C 9.253501 7.483948 7.589941 7.340131 7.878869 23 C 9.250477 7.671620 7.622055 7.537869 7.927693 24 C 8.360689 6.825209 6.589773 6.593715 6.867652 25 C 7.383545 5.626596 5.334357 5.232070 5.558022 26 C 3.298783 2.514297 1.523581 2.534667 2.995186 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121826 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581291 4.861188 5.902142 34 H 4.384362 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124987 5.740451 5.871527 4.948572 5.669222 37 H 8.621307 6.561088 6.817588 6.309310 7.040851 38 H 10.093633 8.347051 8.552867 8.271605 8.857408 39 H 8.607001 7.280603 6.930204 7.069578 7.210342 40 H 6.829449 5.136044 4.615331 4.607082 4.786758 41 H 4.007843 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058691 43 H 5.004195 5.073351 4.697584 5.095394 5.348918 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063066 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026086 2.501449 3.716056 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428890 2.798745 24 C 5.540806 4.942047 3.762360 2.451474 2.423657 25 C 4.157666 3.762230 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757685 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123174 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546844 12.902632 9.541016 30 C 5.868765 8.213548 7.959215 12.722950 9.089298 31 C 4.527306 6.851782 6.606902 11.482582 7.761149 32 H 6.761402 7.935458 7.048821 8.888710 7.142676 33 H 5.722139 7.618943 7.213449 11.283110 8.076518 34 H 2.428648 4.176597 3.161358 7.096283 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603723 2.939026 37 H 4.826109 2.738009 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406809 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033083 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774737 8.661642 13.617500 9.866465 44 H 3.378933 5.135187 5.003133 9.874835 6.123333 45 H 2.552587 3.919483 3.531074 8.120773 4.475377 46 H 2.763942 4.792925 4.183515 8.565967 5.078980 47 H 2.689586 4.480681 4.392894 9.428876 5.578477 48 H 3.434301 5.703898 5.399619 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031549 9.072263 9.025008 7.915840 6.705362 27 C 8.696269 9.603525 9.356625 8.133953 7.049417 28 C 10.079054 10.986577 10.715478 9.471082 8.410991 29 C 10.840771 11.847945 11.703191 10.513531 9.372115 30 C 10.323611 11.430700 11.448780 10.353776 9.123402 31 C 8.969943 10.100831 10.180200 9.137475 7.875349 32 H 7.923951 8.372026 8.095482 7.325268 6.817680 33 H 9.097256 10.060741 10.115150 9.208497 8.151378 34 H 5.105016 5.998740 5.843245 4.725105 3.531870 35 H 6.800755 8.070037 8.397786 7.540985 6.166332 36 H 2.928448 4.248962 5.272057 5.286497 4.290284 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247965 9.040573 8.662396 7.387673 6.404449 42 H 11.918148 12.914314 12.740724 11.530529 10.411050 43 H 11.054319 12.213613 12.314744 11.265676 10.002681 44 H 7.090124 8.247333 8.556991 7.778500 6.542500 45 H 5.418971 6.518310 6.813462 6.092270 4.902053 46 H 6.434173 7.420878 7.299972 6.144540 4.914862 47 H 6.773759 7.929639 8.085247 7.122450 5.811275 48 H 7.826412 8.928563 8.928059 7.816281 6.534849 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623579 5.608459 6.429613 7.194187 7.206734 33 H 3.141605 3.657010 4.065593 4.061810 3.593031 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336194 9.142061 10.511747 11.159745 10.518156 38 H 10.051621 10.628400 12.013618 12.845564 12.382218 39 H 8.137908 8.171056 9.454000 10.589009 10.571233 40 H 5.884086 6.111622 7.450831 8.461112 8.304423 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439417 5.222380 47 H 4.004460 4.723490 5.636191 5.957637 5.403757 48 H 2.662979 3.187355 3.924480 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471019 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012216 4.960236 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739707 8.543064 5.218979 5.204584 37 H 9.141222 8.386646 9.278424 5.634989 6.814606 38 H 11.036364 9.131531 10.904428 7.023331 8.939189 39 H 9.432247 7.372498 9.479984 5.012400 8.078929 40 H 7.115659 6.447295 7.558710 2.743547 5.624000 41 H 3.368800 5.267266 4.217352 3.169807 4.519809 42 H 3.389592 7.975374 4.828816 6.929638 6.059532 43 H 2.135645 7.996768 4.100767 6.553034 4.571490 44 H 2.804013 5.153284 2.682081 3.640361 2.559998 45 H 4.103362 4.595579 3.788892 2.553409 3.023854 46 H 4.246714 7.401171 6.238255 2.643506 3.062083 47 H 4.425519 8.584370 6.822382 3.876358 2.513193 48 H 3.063953 7.871544 5.722872 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306001 0.000000 38 H 4.708454 2.457146 0.000000 39 H 6.301089 4.958710 4.304702 0.000000 40 H 4.762716 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804655 10.087203 7.322805 5.421530 42 H 11.087156 12.242911 13.917212 11.564570 9.479920 43 H 9.721108 11.165583 13.133854 11.535432 9.225526 44 H 6.026048 7.104774 9.056838 8.291879 6.097327 45 H 4.824820 5.524739 7.339091 6.661972 4.587018 46 H 5.804359 6.869493 8.445820 6.372174 4.036732 47 H 5.371373 6.958496 8.858202 7.542235 5.155824 48 H 6.700591 8.106206 9.917880 8.081839 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871891 5.983861 4.906835 4.821752 48 H 3.550199 5.130735 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831403077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000031 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2946 2780. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000018 0.000000271 -0.000000097 2 9 0.000000275 0.000000810 0.000000491 3 9 -0.000000017 0.000000738 0.000000110 4 8 -0.000000070 0.000000090 0.000000060 5 7 0.000000575 -0.000000108 0.000000430 6 7 0.000000201 -0.000000237 0.000000463 7 7 0.000000574 -0.000000182 0.000000633 8 7 -0.000000135 -0.000000033 -0.000000161 9 7 -0.000000444 -0.000001698 -0.000000885 10 6 0.000000461 -0.000000442 0.000000573 11 6 0.000000365 0.000000152 0.000000672 12 6 0.000000186 0.000000172 0.000000388 13 6 0.000000020 0.000000171 0.000000124 14 6 -0.000000055 0.000000452 0.000000041 15 6 -0.000000243 0.000000612 -0.000000247 16 6 -0.000000117 0.000000174 -0.000000043 17 6 -0.000000121 -0.000000173 -0.000000077 18 6 -0.000000052 -0.000000256 -0.000000421 19 6 -0.000000321 -0.000001450 -0.000000720 20 6 -0.000000196 -0.000000581 -0.000000423 21 6 -0.000000183 -0.000000806 -0.000000318 22 6 -0.000000370 -0.000001042 -0.000000486 23 6 -0.000000286 -0.000001176 -0.000000705 24 6 -0.000000321 -0.000000915 -0.000000673 25 6 -0.000000302 -0.000000618 -0.000000527 26 6 0.000000072 0.000000557 0.000000198 27 6 -0.000000030 0.000000554 0.000000168 28 6 0.000000112 0.000000740 0.000000179 29 6 0.000000120 0.000001012 0.000000361 30 6 0.000000175 0.000001035 0.000000495 31 6 0.000000234 0.000000745 0.000000427 32 1 0.000000484 -0.000000621 0.000000543 33 1 0.000000535 0.000000282 0.000000749 34 1 -0.000000078 -0.000000003 -0.000000220 35 1 0.000000045 0.000000580 0.000000144 36 1 -0.000000177 -0.000000232 -0.000000167 37 1 -0.000000138 -0.000000774 -0.000000290 38 1 -0.000000242 -0.000001271 -0.000000517 39 1 -0.000000401 -0.000000968 -0.000000745 40 1 -0.000000293 -0.000000464 -0.000000477 41 1 -0.000000051 0.000000345 -0.000000017 42 1 0.000000161 0.000001188 0.000000409 43 1 0.000000288 0.000001211 0.000000588 44 1 0.000000348 0.000000294 0.000000544 45 1 0.000000258 -0.000000070 0.000000261 46 1 -0.000000330 0.000000446 -0.000000359 47 1 -0.000000306 0.000000703 -0.000000313 48 1 -0.000000226 0.000000787 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000509 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 0.000000036 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.23D-11 DEPred=-1.04D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.70370662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 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0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.038805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975542 6.693355 2 9 0 -1.999297 10.813149 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427450 4.474814 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117570 10.929026 5.949314 7 7 0 2.699233 12.613269 4.557539 8 7 0 -0.488849 7.381089 6.490151 9 7 0 3.764180 4.213628 11.972956 10 6 0 3.042219 11.800596 5.588993 11 6 0 1.476790 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377540 15 6 0 -1.363538 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183718 7.277527 8.049447 18 6 0 -0.864188 7.032602 7.768892 19 6 0 2.979995 4.694073 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114988 6.362619 10.059541 22 6 0 0.815612 5.789134 10.909368 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268887 5.361910 9.013072 25 6 0 1.328597 5.934742 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724349 0.662984 29 6 0 0.330575 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438700 2.107757 32 1 0 3.996884 11.854832 6.095003 33 1 0 0.828077 12.596890 3.501705 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974570 4.140776 36 1 0 -2.733751 7.069975 8.956135 37 1 0 -1.028786 6.770013 10.479513 38 1 0 0.624084 5.737027 11.975682 39 1 0 3.197516 4.971227 8.610945 40 1 0 1.519684 5.988968 7.105924 41 1 0 1.957302 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481164 6.499091 3.637255 47 1 0 -2.256675 6.513197 3.635048 48 1 0 -1.363554 7.424951 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636072 4.240967 4.791533 0.000000 5 N 5.439567 3.884177 5.596079 2.841715 0.000000 6 N 5.924568 5.184268 6.195319 3.083105 1.348469 7 N 7.625227 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684797 13.144407 9.009736 10.158731 10 C 7.206044 5.845276 6.167914 4.057590 2.080651 11 C 6.591854 4.021895 5.238924 3.800810 1.344810 12 C 4.083770 3.010824 5.824292 2.419701 1.444407 13 C 4.031163 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916616 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975556 9.159454 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720696 10.828841 6.073237 7.042209 22 C 6.069737 9.945707 11.625141 6.959516 7.950921 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292598 9.302077 9.900026 5.603863 7.127844 25 C 4.977783 7.982729 8.962363 4.465693 6.104521 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587693 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599935 1.353007 4.065834 3.683851 3.679086 32 H 7.991424 6.920448 6.814220 4.782425 3.122707 33 H 6.776758 3.415753 5.039125 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840441 37 H 4.419718 8.732414 11.359617 6.576981 7.296834 38 H 6.766780 10.808880 12.674553 7.981892 8.802115 39 H 7.118226 9.741428 9.737784 5.790570 7.452470 40 H 4.921526 7.361525 7.951031 3.613995 5.602419 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867517 4.503007 2.594725 5.988896 6.115128 43 H 7.361160 2.554501 4.507395 5.764526 5.439586 44 H 4.149050 2.310302 6.145748 3.358953 2.072497 45 H 3.492321 3.839081 6.765771 2.721348 2.042556 46 H 4.205336 4.649288 5.472429 2.619524 5.173623 47 H 3.462977 4.387732 6.570560 3.938629 5.954220 48 H 4.608689 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424528 0.000000 9 N 9.170177 11.255065 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941745 0.000000 11 C 2.201628 1.321097 5.659482 11.329791 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774983 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020389 8.031611 2.305366 7.756216 7.336375 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236742 10.379951 6.482613 1.162374 9.093431 20 C 5.620833 7.858188 2.461103 5.390008 6.842568 21 C 6.536846 8.789908 3.730630 4.829831 7.715267 22 C 7.260559 9.511181 4.874979 3.508204 8.330777 23 C 7.182162 9.390767 5.085882 2.591265 8.158197 24 C 6.356280 8.521689 4.248215 3.509325 7.333419 25 C 5.523117 7.716495 2.867577 4.831462 6.634430 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180075 11.507107 4.775505 28 C 5.483740 5.047999 6.529368 12.820885 5.623648 29 C 6.175332 5.506987 7.203679 13.910734 6.298122 30 C 5.915790 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347623 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243619 5.022888 1.912373 8.158651 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889743 8.921494 3.349247 7.712524 8.190131 37 H 6.907941 9.116553 4.071849 5.633648 8.111537 38 H 8.093483 10.325589 5.833748 3.490123 9.132581 39 H 6.614071 8.664825 4.888200 3.492589 7.469712 40 H 5.108755 7.194926 2.520195 5.646024 6.196306 41 H 4.188006 4.537491 4.923208 10.699310 4.577862 42 H 7.122997 6.232871 8.277093 14.912509 7.123516 43 H 6.712351 6.088907 7.445593 14.694867 6.974687 44 H 3.258277 3.957385 4.081756 10.967689 4.116032 45 H 2.516942 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986134 9.629652 6.658038 47 H 6.632450 7.913463 3.468437 10.538473 7.736457 48 H 6.078365 6.931866 4.176264 11.318945 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205946 4.782505 4.812232 3.912268 4.669651 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368313 8.960330 8.921264 8.914421 9.256569 20 C 7.381183 5.359480 5.277399 4.930074 5.474197 21 C 8.374821 6.405202 6.524100 6.142546 6.763524 22 C 9.253533 7.483976 7.589955 7.340135 7.878862 23 C 9.250484 7.671632 7.622061 7.537870 7.927690 24 C 8.360668 6.825203 6.589767 6.593712 6.867653 25 C 7.383521 5.626586 5.334348 5.232067 5.558023 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211919 6.626286 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066786 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124997 5.740458 5.871529 4.948571 5.669218 37 H 8.621364 6.561134 6.817613 6.309318 7.040842 38 H 10.093681 8.347089 8.552888 8.271610 8.857399 39 H 8.606960 7.280585 6.930190 7.069573 7.210345 40 H 6.829397 5.136013 4.615309 4.607075 4.786765 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058688 43 H 5.004200 5.073351 4.697584 5.095393 5.348916 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026083 2.501449 3.716056 1.402290 22 C 5.975419 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451474 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935453 7.048817 8.888714 7.142675 33 H 5.722139 7.618956 7.213456 11.283117 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773228 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738003 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183018 5.881495 4.632037 2.674445 3.407197 40 H 3.778868 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617505 9.866468 44 H 3.378938 5.135198 5.003144 9.874849 6.123346 45 H 2.552588 3.919490 3.531084 8.120788 4.475390 46 H 2.763942 4.792922 4.183512 8.565963 5.078975 47 H 2.689584 4.480675 4.392888 9.428870 5.578471 48 H 3.434301 5.703895 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031563 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356627 8.133944 7.049406 28 C 10.079066 10.986588 10.715479 9.471073 8.410981 29 C 10.840784 11.847957 11.703193 10.513523 9.372106 30 C 10.323625 11.430713 11.448784 10.353769 9.123393 31 C 8.969958 10.100845 10.180205 9.137469 7.875340 32 H 7.923979 8.372054 8.095485 7.325239 6.817648 33 H 9.097291 10.060773 10.115157 9.208476 8.151355 34 H 5.105028 5.998751 5.843249 4.725099 3.531861 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248959 5.272059 5.286503 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247975 9.040583 8.662397 7.387663 6.404437 42 H 11.918161 12.914326 12.740726 11.530520 10.411040 43 H 11.054334 12.213627 12.314749 11.265670 10.002673 44 H 7.090156 8.247363 8.557004 7.778497 6.542493 45 H 5.419005 6.518341 6.813477 6.092266 4.902044 46 H 6.434164 7.420869 7.299968 6.144541 4.914865 47 H 6.773744 7.929624 8.085241 7.122452 5.811280 48 H 7.826407 8.928558 8.928056 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429635 7.194209 7.206751 33 H 3.141589 3.656984 4.065567 4.061791 3.593020 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336218 9.142082 10.511767 11.159768 10.518180 38 H 10.051640 10.628417 12.013635 12.845582 12.382238 39 H 8.137892 8.171038 9.453982 10.588992 10.571218 40 H 5.884064 6.111598 7.450808 8.461090 8.304404 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439413 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012216 4.960222 0.000000 35 H 2.828393 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739701 8.543080 5.218980 5.204583 37 H 9.141246 8.386695 9.278482 5.635008 6.814616 38 H 11.036384 9.131577 10.904477 7.023347 8.939196 39 H 9.432232 7.372447 9.479943 5.012387 8.078924 40 H 7.115639 6.447235 7.558660 2.743520 5.623993 41 H 3.368800 5.267284 4.217324 3.169807 4.519809 42 H 3.389592 7.975398 4.828798 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595574 3.788897 2.553411 3.023851 46 H 4.246712 7.401176 6.238240 2.643506 3.062083 47 H 4.425517 8.584372 6.822375 3.876356 2.513193 48 H 3.063951 7.871553 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708447 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804674 10.087219 7.322786 5.421504 42 H 11.087156 12.242933 13.917230 11.564553 9.479900 43 H 9.721110 11.165608 13.133875 11.535418 9.225508 44 H 6.026059 7.104822 9.056878 8.291863 6.097302 45 H 4.824827 5.524790 7.339132 6.661956 4.586988 46 H 5.804356 6.869482 8.445809 6.372179 4.036742 47 H 5.371366 6.958474 8.858182 7.542243 5.155840 48 H 6.700587 8.106200 9.917874 8.081841 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130732 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9829046577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000032 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2804 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3289 1977. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000080 0.000000161 0.000000085 2 9 0.000000217 0.000000823 0.000000484 3 9 -0.000000035 0.000000755 0.000000123 4 8 0.000000025 0.000000091 -0.000000159 5 7 0.000000091 0.000000054 0.000000476 6 7 0.000000525 -0.000000475 0.000000419 7 7 0.000000439 -0.000000183 0.000000798 8 7 -0.000000005 -0.000000194 -0.000000137 9 7 -0.000000448 -0.000001656 -0.000000907 10 6 0.000000460 -0.000000292 0.000000470 11 6 0.000000678 0.000000031 0.000000631 12 6 0.000000303 0.000000065 0.000000331 13 6 0.000000121 0.000000404 0.000000168 14 6 -0.000000023 0.000000403 -0.000000067 15 6 -0.000000241 0.000000600 -0.000000198 16 6 -0.000000198 0.000000251 -0.000000153 17 6 -0.000000039 -0.000000107 -0.000000302 18 6 -0.000000320 -0.000000278 -0.000000000 19 6 -0.000000250 -0.000001559 -0.000000652 20 6 -0.000000236 -0.000000547 -0.000000358 21 6 -0.000000199 -0.000000767 -0.000000528 22 6 -0.000000267 -0.000001052 -0.000000515 23 6 -0.000000426 -0.000001087 -0.000000639 24 6 -0.000000354 -0.000000931 -0.000000751 25 6 -0.000000337 -0.000000640 -0.000000483 26 6 0.000000097 0.000000527 0.000000253 27 6 0.000000118 0.000000502 0.000000040 28 6 -0.000000018 0.000000797 0.000000197 29 6 0.000000168 0.000000993 0.000000404 30 6 0.000000269 0.000001006 0.000000411 31 6 0.000000088 0.000000877 0.000000317 32 1 0.000000450 -0.000000629 0.000000524 33 1 0.000000487 0.000000302 0.000000758 34 1 -0.000000096 -0.000000121 0.000000019 35 1 0.000000005 0.000000619 0.000000147 36 1 -0.000000036 -0.000000221 -0.000000265 37 1 -0.000000082 -0.000000731 -0.000000296 38 1 -0.000000197 -0.000001243 -0.000000507 39 1 -0.000000394 -0.000001009 -0.000000713 40 1 -0.000000314 -0.000000483 -0.000000522 41 1 -0.000000052 0.000000339 0.000000007 42 1 0.000000160 0.000001176 0.000000454 43 1 0.000000282 0.000001206 0.000000612 44 1 0.000000313 0.000000295 0.000000473 45 1 0.000000210 -0.000000041 0.000000380 46 1 -0.000000302 0.000000454 -0.000000351 47 1 -0.000000337 0.000000691 -0.000000308 48 1 -0.000000221 0.000000824 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000511 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 0.000000047 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.46D-11 DEPred=-1.04D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.74634318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.319734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975532 6.693349 2 9 0 -1.999296 10.813146 2.800569 3 9 0 2.382605 9.366924 -0.039965 4 8 0 1.081472 8.427442 4.474812 5 7 0 1.112724 11.201107 5.092211 6 7 0 2.117577 10.929012 5.949303 7 7 0 2.699214 12.613282 4.557549 8 7 0 -0.488850 7.381080 6.490145 9 7 0 3.764181 4.213639 11.972959 10 6 0 3.042216 11.800593 5.588986 11 6 0 1.476771 12.202174 4.271330 12 6 0 -0.110678 10.433577 5.114466 13 6 0 -0.055619 9.193673 4.182002 14 6 0 -1.352209 8.341254 4.377535 15 6 0 -1.363533 7.116938 3.455187 16 6 0 -1.474794 7.893206 5.807154 17 6 0 -2.183719 7.277522 8.049443 18 6 0 -0.864190 7.032597 7.768888 19 6 0 2.979995 4.694081 11.262085 20 6 0 0.123379 6.438855 8.679760 21 6 0 -0.114971 6.362659 10.059543 22 6 0 0.815629 5.789177 10.909372 23 6 0 2.015262 5.284085 10.388635 24 6 0 2.268869 5.361874 9.013067 25 6 0 1.328579 5.934704 8.171801 26 6 0 0.066467 9.647614 2.732749 27 6 0 1.182927 9.292711 1.975279 28 6 0 1.296072 9.724360 0.662989 29 6 0 0.330581 10.509364 0.053114 30 6 0 -0.787955 10.870535 0.796549 31 6 0 -0.899099 10.438702 2.107760 32 1 0 3.996887 11.854826 6.094987 33 1 0 0.828047 12.596910 3.501736 34 1 0 0.904311 7.985722 5.327958 35 1 0 -2.211718 8.974562 4.140770 36 1 0 -2.733751 7.069969 8.956131 37 1 0 -1.028754 6.770085 10.479517 38 1 0 0.624116 5.737103 11.975691 39 1 0 3.197485 4.971162 8.610938 40 1 0 1.519652 5.988900 7.105913 41 1 0 1.957307 8.680206 2.419939 42 1 0 0.453417 10.828095 -0.975811 43 1 0 -1.575994 11.482673 0.371984 44 1 0 -0.940592 11.085151 4.835922 45 1 0 -0.253853 10.109002 6.146638 46 1 0 -0.481160 6.499086 3.637248 47 1 0 -2.256671 6.513190 3.635036 48 1 0 -1.363547 7.424948 2.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912915 0.000000 3 F 8.709837 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439565 3.884174 5.596075 2.841720 0.000000 6 N 5.924574 5.184264 6.195295 3.083097 1.348469 7 N 7.625224 5.329491 5.637040 4.488339 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371712 9 N 9.343262 12.684790 13.144407 9.009732 10.158721 10 C 7.206048 5.845269 6.167894 4.057592 2.080651 11 C 6.591847 4.021888 5.238935 3.800825 1.344810 12 C 4.083766 3.010826 5.824291 2.419702 1.444406 13 C 4.031163 2.882522 4.878519 1.402078 2.494654 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712794 3.807188 5.595720 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931731 4.260118 17 C 1.713265 6.331298 9.521315 4.976121 5.916610 18 C 2.540814 6.345488 8.773195 4.072117 5.333785 19 C 8.183771 11.568645 12.244536 7.975553 9.159444 20 C 3.979953 7.629224 9.471605 4.749107 6.043869 21 C 4.695789 8.720678 10.828830 6.073223 7.042173 22 C 6.069738 9.945691 11.625131 6.959503 7.950887 23 C 6.759701 10.211070 11.205365 6.762098 7.992361 24 C 6.292596 9.302083 9.900038 5.603872 7.127862 25 C 4.977781 7.982737 8.962377 4.465706 6.104544 26 C 5.259927 2.372855 3.623704 2.356658 3.012483 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146139 30 C 6.920195 2.342378 3.607361 4.795110 4.708989 31 C 5.599934 1.353007 4.065834 3.683852 3.679082 32 H 7.991431 6.920440 6.814190 4.782423 3.122707 33 H 6.776745 3.415746 5.039157 4.289005 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230744 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241667 10.601077 6.039941 6.840435 37 H 4.419720 8.732385 11.359597 6.576958 7.296776 38 H 6.766782 10.808856 12.674536 7.981872 8.802066 39 H 7.118224 9.741443 9.737806 5.790589 7.452508 40 H 4.921522 7.361545 7.951057 3.614026 5.602471 41 H 6.555861 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115122 43 H 7.361159 2.554501 4.507395 5.764526 5.439580 44 H 4.149042 2.310304 6.145748 3.358953 2.072496 45 H 3.492319 3.839084 6.765770 2.721349 2.042557 46 H 4.205339 4.649289 5.472434 2.619521 5.173624 47 H 3.462982 4.387733 6.570564 3.938627 5.954221 48 H 4.608692 3.469749 4.877634 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435515 6.424533 0.000000 9 N 9.170167 11.255063 7.627726 0.000000 10 C 1.320773 1.357193 5.728230 9.941741 0.000000 11 C 2.201628 1.321097 5.659484 11.329785 2.085210 12 C 2.430540 3.599550 3.369458 10.036986 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722379 15 C 5.733293 6.923216 3.169513 10.357366 6.774980 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020392 8.031606 2.305366 7.756216 7.336377 18 C 5.232960 7.358980 1.377499 6.858757 6.538025 19 C 8.236734 10.379950 6.482612 1.162374 9.093428 20 C 5.620830 7.858187 2.461103 5.390008 6.842568 21 C 6.536813 8.789873 3.730626 4.829831 7.715235 22 C 7.260528 9.511149 4.874976 3.508204 8.330746 23 C 7.182155 9.390766 5.085882 2.591265 8.158195 24 C 6.356301 8.521722 4.248217 3.509325 7.333451 25 C 5.523144 7.716531 2.867580 4.831462 6.634466 26 C 4.024332 4.365368 4.423073 11.339429 4.652794 27 C 4.398172 4.471402 5.180076 11.507104 4.775490 28 C 5.483718 5.047997 6.529369 12.820882 5.623629 29 C 6.175313 5.506980 7.203679 13.910731 6.298104 30 C 5.915776 5.416885 6.684519 13.782175 6.205052 31 C 4.908990 4.866017 5.359353 12.562633 5.432094 32 H 2.100039 2.150098 6.347629 9.643259 1.081838 33 H 3.230380 2.148552 6.153836 12.274434 3.145358 34 H 3.243615 5.022899 1.912374 8.158646 4.380869 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889746 8.921488 3.349247 7.712522 8.190132 37 H 6.907887 9.116490 4.071842 5.633650 8.111480 38 H 8.093436 10.325536 5.833744 3.490123 9.132531 39 H 6.614113 8.664885 4.888204 3.492588 7.469769 40 H 5.108813 7.194996 2.520202 5.646025 6.196374 41 H 4.187985 4.537498 4.923209 10.699308 4.577849 42 H 7.122978 6.232863 8.277094 14.912506 7.123496 43 H 6.712339 6.088895 7.445593 14.694861 6.974672 44 H 3.258281 3.957381 4.081749 10.967674 4.116033 45 H 2.516949 4.185358 2.759489 9.211184 3.746535 46 H 5.632342 6.953066 2.986135 9.629656 6.658036 47 H 6.632447 7.913466 3.468439 10.538480 7.736456 48 H 6.078355 6.931868 4.176264 11.318947 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881586 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965487 2.519205 1.503191 2.479258 17 C 7.205937 4.782496 4.812229 3.912268 4.669655 18 C 6.666149 4.379544 4.264949 3.667700 4.343325 19 C 10.368308 8.960317 8.921259 8.914420 9.256572 20 C 7.381177 5.359469 5.277395 4.930073 5.474200 21 C 8.374784 6.405168 6.524083 6.142541 6.763532 22 C 9.253499 7.483945 7.589939 7.340131 7.878869 23 C 9.250479 7.671620 7.622055 7.537869 7.927693 24 C 8.360694 6.825211 6.589774 6.593715 6.867651 25 C 7.383550 5.626598 5.334358 5.232070 5.558020 26 C 3.298783 2.514297 1.523581 2.534667 2.995186 27 C 3.717952 3.581827 2.532475 3.619810 3.661773 28 C 4.380906 4.722031 3.806855 4.766993 4.654946 29 C 4.687505 5.081115 4.350621 5.121826 5.094377 30 C 4.356185 4.392499 3.848308 4.420306 4.635638 31 C 3.665464 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581292 4.861188 5.902143 34 H 4.384363 2.658528 1.921933 2.474185 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124985 5.740449 5.871526 4.948572 5.669223 37 H 8.621301 6.561083 6.817585 6.309309 7.040852 38 H 10.093629 8.347047 8.552865 8.271604 8.857408 39 H 8.607009 7.280607 6.930206 7.069578 7.210340 40 H 6.829457 5.136048 4.615334 4.607082 4.786756 41 H 4.007845 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058691 43 H 5.004194 5.073351 4.697584 5.095394 5.348918 44 H 2.722159 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063067 4.218963 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862250 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719587 3.026086 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157666 3.762230 2.485144 3.717012 1.401678 26 C 3.860751 6.240825 5.750403 10.284731 6.757685 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123174 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983750 8.546844 12.902632 9.541016 30 C 5.868765 8.213548 7.959214 12.722951 9.089298 31 C 4.527305 6.851781 6.606901 11.482583 7.761149 32 H 6.761403 7.935459 7.048823 8.888714 7.142679 33 H 5.722138 7.618941 7.213448 11.283112 8.076518 34 H 2.428648 4.176597 3.161358 7.096283 3.773226 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214994 6.603724 2.939026 37 H 4.826109 2.738010 2.728278 4.581733 2.162463 38 H 6.863312 5.066780 4.646563 2.673443 3.406810 39 H 6.183020 5.881491 4.632037 2.674445 3.407197 40 H 3.778871 4.033082 2.685431 4.591614 2.151519 41 H 4.885889 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774736 8.661642 13.617501 9.866464 44 H 3.378932 5.135185 5.003132 9.874835 6.123332 45 H 2.552587 3.919481 3.531073 8.120772 4.475376 46 H 2.763942 4.792926 4.183515 8.565966 5.078979 47 H 2.689586 4.480682 4.392895 9.428876 5.578477 48 H 3.434301 5.703899 5.399619 10.234307 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031548 9.072262 9.025008 7.915841 6.705364 27 C 8.696268 9.603524 9.356625 8.133954 7.049419 28 C 10.079053 10.986576 10.715478 9.471084 8.410993 29 C 10.840770 11.847944 11.703191 10.513532 9.372117 30 C 10.323610 11.430699 11.448780 10.353777 9.123403 31 C 8.969941 10.100830 10.180200 9.137476 7.875350 32 H 7.923950 8.372025 8.095486 7.325276 6.817688 33 H 9.097253 10.060739 10.115151 9.208501 8.151382 34 H 5.105014 5.998739 5.843245 4.725106 3.531872 35 H 6.800755 8.070037 8.397786 7.540985 6.166332 36 H 2.928449 4.248962 5.272057 5.286496 4.290283 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247964 9.040572 8.662396 7.387674 6.404450 42 H 11.918147 12.914313 12.740724 11.530530 10.411051 43 H 11.054318 12.213612 12.314744 11.265677 10.002682 44 H 7.090120 8.247330 8.556990 7.778502 6.542502 45 H 5.418967 6.518307 6.813461 6.092271 4.902055 46 H 6.434173 7.420878 7.299971 6.144538 4.914860 47 H 6.773760 7.929640 8.085247 7.122448 5.811273 48 H 7.826412 8.928563 8.928058 7.816279 6.534848 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623578 5.608457 6.429610 7.194184 7.206732 33 H 3.141607 3.657012 4.065596 4.061811 3.593031 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761457 4.039082 4.996173 5.052507 4.099467 36 H 7.294926 8.307421 9.594866 10.024134 9.209191 37 H 8.336191 9.142059 10.511744 11.159743 10.518153 38 H 10.051619 10.628399 12.013616 12.845562 12.382216 39 H 8.137910 8.171059 9.454002 10.589011 10.571235 40 H 5.884089 6.111625 7.450834 8.461114 8.304426 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733620 5.439418 5.222381 47 H 4.004460 4.723491 5.636192 5.957637 5.403757 48 H 2.662979 3.187355 3.924481 4.233587 3.846570 31 32 33 34 35 31 C 0.000000 32 H 6.471017 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012217 4.960237 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849490 8.739707 8.543062 5.218979 5.204584 37 H 9.141219 8.386642 9.278417 5.634987 6.814605 38 H 11.036362 9.131528 10.904424 7.023329 8.939188 39 H 9.432249 7.372509 9.479991 5.012403 8.078929 40 H 7.115661 6.447306 7.558718 2.743551 5.624000 41 H 3.368800 5.267264 4.217355 3.169807 4.519809 42 H 3.389592 7.975371 4.828817 6.929639 6.059532 43 H 2.135645 7.996766 4.100766 6.553034 4.571489 44 H 2.804013 5.153285 2.682080 3.640361 2.559997 45 H 4.103362 4.595580 3.788892 2.553409 3.023855 46 H 4.246714 7.401171 6.238257 2.643505 3.062083 47 H 4.425519 8.584370 6.822382 3.876357 2.513193 48 H 3.063954 7.871543 5.722873 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306003 0.000000 38 H 4.708455 2.457146 0.000000 39 H 6.301088 4.958710 4.304702 0.000000 40 H 4.762715 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804652 10.087202 7.322808 5.421533 42 H 11.087155 12.242909 13.917210 11.564572 9.479923 43 H 9.721108 11.165580 13.133852 11.535435 9.225529 44 H 6.026046 7.104768 9.056834 8.291882 6.097331 45 H 4.824818 5.524734 7.339087 6.661975 4.587022 46 H 5.804360 6.869494 8.445821 6.372172 4.036729 47 H 5.371374 6.958498 8.858203 7.542232 5.155820 48 H 6.700592 8.106207 9.917881 8.081837 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526423 0.000000 45 H 4.562780 7.193511 6.081255 1.772697 0.000000 46 H 3.490737 6.394847 6.057785 4.762342 4.402296 47 H 4.891832 6.871891 5.983861 4.906834 4.821752 48 H 3.550199 5.130735 4.544284 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831101041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000034 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000016 0.000000286 -0.000000128 2 9 0.000000288 0.000000807 0.000000485 3 9 -0.000000004 0.000000734 0.000000097 4 8 -0.000000091 0.000000088 0.000000090 5 7 0.000000619 -0.000000141 0.000000458 6 7 0.000000161 -0.000000192 0.000000429 7 7 0.000000632 -0.000000159 0.000000625 8 7 -0.000000215 0.000000020 -0.000000235 9 7 -0.000000449 -0.000001698 -0.000000888 10 6 0.000000449 -0.000000476 0.000000597 11 6 0.000000305 0.000000136 0.000000681 12 6 0.000000184 0.000000187 0.000000400 13 6 0.000000001 0.000000163 0.000000101 14 6 -0.000000073 0.000000460 0.000000069 15 6 -0.000000239 0.000000610 -0.000000248 16 6 -0.000000029 0.000000131 0.000000004 17 6 -0.000000174 -0.000000175 -0.000000040 18 6 0.000000015 -0.000000242 -0.000000518 19 6 -0.000000405 -0.000001394 -0.000000795 20 6 -0.000000168 -0.000000599 -0.000000405 21 6 -0.000000164 -0.000000823 -0.000000285 22 6 -0.000000299 -0.000001078 -0.000000497 23 6 -0.000000279 -0.000001179 -0.000000710 24 6 -0.000000326 -0.000000922 -0.000000589 25 6 -0.000000280 -0.000000627 -0.000000521 26 6 0.000000069 0.000000565 0.000000180 27 6 -0.000000074 0.000000566 0.000000207 28 6 0.000000132 0.000000724 0.000000191 29 6 0.000000112 0.000001022 0.000000345 30 6 0.000000152 0.000001040 0.000000516 31 6 0.000000276 0.000000707 0.000000458 32 1 0.000000491 -0.000000617 0.000000544 33 1 0.000000530 0.000000288 0.000000737 34 1 -0.000000062 0.000000006 -0.000000245 35 1 0.000000054 0.000000568 0.000000146 36 1 -0.000000205 -0.000000238 -0.000000130 37 1 -0.000000153 -0.000000772 -0.000000285 38 1 -0.000000243 -0.000001272 -0.000000530 39 1 -0.000000415 -0.000000959 -0.000000741 40 1 -0.000000293 -0.000000462 -0.000000471 41 1 -0.000000052 0.000000347 -0.000000023 42 1 0.000000163 0.000001191 0.000000397 43 1 0.000000286 0.000001214 0.000000582 44 1 0.000000357 0.000000292 0.000000553 45 1 0.000000269 -0.000000062 0.000000233 46 1 -0.000000342 0.000000449 -0.000000364 47 1 -0.000000301 0.000000703 -0.000000316 48 1 -0.000000227 0.000000781 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000045 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= 1.68D-11 DEPred=-1.32D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.86551420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000024 0.000004 NO Predicted change in Energy=-1.430952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975543 6.693355 2 9 0 -1.999297 10.813150 2.800566 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427450 4.474814 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117569 10.929027 5.949315 7 7 0 2.699233 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764180 4.213627 11.972955 10 6 0 3.042218 11.800597 5.588994 11 6 0 1.476791 12.202163 4.271312 12 6 0 -0.110677 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352210 8.341262 4.377541 15 6 0 -1.363538 7.116944 3.455195 16 6 0 -1.474793 7.893217 5.807160 17 6 0 -2.183718 7.277528 8.049448 18 6 0 -0.864188 7.032603 7.768892 19 6 0 2.979995 4.694073 11.262082 20 6 0 0.123380 6.438857 8.679763 21 6 0 -0.114989 6.362618 10.059540 22 6 0 0.815611 5.789133 10.909367 23 6 0 2.015263 5.284079 10.388634 24 6 0 2.268888 5.361911 9.013072 25 6 0 1.328598 5.934744 8.171807 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724348 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870527 0.796544 31 6 0 -0.899101 10.438700 2.107756 32 1 0 3.996883 11.854833 6.095005 33 1 0 0.828079 12.596888 3.501703 34 1 0 0.904310 7.985732 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069976 8.956135 37 1 0 -1.028786 6.770010 10.479512 38 1 0 0.624083 5.737025 11.975682 39 1 0 3.197517 4.971229 8.610945 40 1 0 1.519685 5.988971 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828077 -0.975819 43 1 0 -1.575999 11.482665 0.371977 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481164 6.499091 3.637255 47 1 0 -2.256675 6.513197 3.635049 48 1 0 -1.363555 7.424951 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636072 4.240967 4.791532 0.000000 5 N 5.439567 3.884178 5.596079 2.841715 0.000000 6 N 5.924567 5.184268 6.195321 3.083105 1.348469 7 N 7.625226 5.329500 5.637039 4.488326 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684797 13.144407 9.009736 10.158732 10 C 7.206043 5.845276 6.167916 4.057590 2.080651 11 C 6.591854 4.021895 5.238923 3.800809 1.344810 12 C 4.083770 3.010824 5.824292 2.419701 1.444407 13 C 4.031163 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916616 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568652 12.244536 7.975557 9.159454 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828841 6.073238 7.042210 22 C 6.069737 9.945708 11.625141 6.959517 7.950922 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292599 9.302077 9.900025 5.603862 7.127843 25 C 4.977783 7.982729 8.962363 4.465693 6.104520 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647007 3.655433 28 C 7.587693 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599935 1.353007 4.065834 3.683851 3.679086 32 H 7.991423 6.920448 6.814222 4.782425 3.122707 33 H 6.776758 3.415753 5.039122 4.288982 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842510 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840441 37 H 4.419718 8.732415 11.359618 6.576982 7.296836 38 H 6.766780 10.808881 12.674553 7.981892 8.802116 39 H 7.118226 9.741428 9.737783 5.790569 7.452469 40 H 4.921526 7.361525 7.951030 3.613994 5.602418 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867517 4.503007 2.594725 5.988896 6.115128 43 H 7.361160 2.554501 4.507395 5.764526 5.439586 44 H 4.149050 2.310302 6.145748 3.358953 2.072497 45 H 3.492320 3.839081 6.765771 2.721348 2.042556 46 H 4.205337 4.649288 5.472429 2.619524 5.173623 47 H 3.462977 4.387732 6.570560 3.938629 5.954220 48 H 4.608689 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170178 11.255065 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941745 0.000000 11 C 2.201628 1.321097 5.659482 11.329791 2.085211 12 C 2.430539 3.599551 3.369463 10.037000 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286286 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733300 6.923212 3.169512 10.357363 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020388 8.031610 2.305366 7.756216 7.336374 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236743 10.379952 6.482613 1.162374 9.093431 20 C 5.620833 7.858188 2.461103 5.390009 6.842567 21 C 6.536846 8.789909 3.730630 4.829831 7.715268 22 C 7.260560 9.511182 4.874979 3.508204 8.330777 23 C 7.182162 9.390767 5.085883 2.591265 8.158197 24 C 6.356279 8.521688 4.248215 3.509325 7.333418 25 C 5.523116 7.716493 2.867577 4.831462 6.634429 26 C 4.024346 4.365369 4.423074 11.339434 4.652805 27 C 4.398193 4.471400 5.180075 11.507107 4.775506 28 C 5.483741 5.047999 6.529368 12.820885 5.623649 29 C 6.175333 5.506988 7.203679 13.910735 6.298124 30 C 5.915791 5.416895 6.684520 13.782180 6.205069 31 C 4.909002 4.866024 5.359353 12.562638 5.432106 32 H 2.100039 2.150098 6.347622 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243620 5.022887 1.912373 8.158651 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889742 8.921494 3.349247 7.712525 8.190130 37 H 6.907942 9.116555 4.071849 5.633648 8.111538 38 H 8.093484 10.325591 5.833748 3.490123 9.132583 39 H 6.614070 8.664823 4.888200 3.492589 7.469710 40 H 5.108754 7.194923 2.520195 5.646024 6.196304 41 H 4.188008 4.537490 4.923207 10.699310 4.577863 42 H 7.122999 6.232872 8.277093 14.912509 7.123518 43 H 6.712351 6.088908 7.445593 14.694867 6.974688 44 H 3.258277 3.957385 4.081756 10.967690 4.116032 45 H 2.516942 4.185358 2.759495 9.211201 3.746531 46 H 5.632351 6.953058 2.986134 9.629652 6.658038 47 H 6.632451 7.913462 3.468437 10.538473 7.736457 48 H 6.078365 6.931866 4.176264 11.318945 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782505 4.812232 3.912267 4.669651 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368313 8.960331 8.921264 8.914422 9.256569 20 C 7.381183 5.359481 5.277399 4.930074 5.474197 21 C 8.374822 6.405203 6.524101 6.142546 6.763524 22 C 9.253534 7.483977 7.589956 7.340135 7.878861 23 C 9.250485 7.671633 7.622061 7.537870 7.927690 24 C 8.360667 6.825203 6.589767 6.593712 6.867653 25 C 7.383520 5.626586 5.334348 5.232067 5.558023 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581828 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856943 3.581279 4.861183 5.902130 34 H 4.384351 2.658529 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.124997 5.740458 5.871529 4.948571 5.669218 37 H 8.621366 6.561135 6.817614 6.309318 7.040842 38 H 10.093683 8.347091 8.552889 8.271610 8.857398 39 H 8.606958 7.280585 6.930190 7.069573 7.210345 40 H 6.829394 5.136013 4.615308 4.607075 4.786765 41 H 4.007829 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722166 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284736 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482588 7.761152 32 H 6.761397 7.935452 7.048817 8.888714 7.142674 33 H 5.722139 7.618956 7.213456 11.283117 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183018 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033089 2.685432 4.591614 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050685 9.623495 13.920341 10.611524 43 H 6.514261 8.774739 8.661644 13.617506 9.866468 44 H 3.378938 5.135198 5.003144 9.874850 6.123346 45 H 2.552588 3.919490 3.531084 8.120789 4.475391 46 H 2.763942 4.792922 4.183512 8.565962 5.078975 47 H 2.689584 4.480674 4.392888 9.428869 5.578470 48 H 3.434301 5.703895 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705353 27 C 8.696281 9.603537 9.356627 8.133943 7.049406 28 C 10.079066 10.986588 10.715479 9.471072 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123393 31 C 8.969958 10.100845 10.180205 9.137469 7.875340 32 H 7.923980 8.372054 8.095484 7.325238 6.817647 33 H 9.097293 10.060775 10.115157 9.208476 8.151354 34 H 5.105029 5.998751 5.843249 4.725099 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272060 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002673 44 H 7.090157 8.247365 8.557005 7.778497 6.542493 45 H 5.419006 6.518342 6.813477 6.092266 4.902044 46 H 6.434163 7.420868 7.299967 6.144540 4.914864 47 H 6.773743 7.929624 8.085240 7.122452 5.811280 48 H 7.826406 8.928557 8.928056 7.816280 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608479 6.429637 7.194211 7.206752 33 H 3.141587 3.656982 4.065565 4.061789 3.593020 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336219 9.142083 10.511768 11.159768 10.518181 38 H 10.051641 10.628418 12.013635 12.845583 12.382239 39 H 8.137892 8.171038 9.453981 10.588991 10.571217 40 H 5.884063 6.111597 7.450807 8.461090 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439413 5.222377 47 H 4.004459 4.723488 5.636188 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012216 4.960221 0.000000 35 H 2.828393 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739699 8.543080 5.218979 5.204583 37 H 9.141247 8.386696 9.278485 5.635009 6.814617 38 H 11.036385 9.131578 10.904479 7.023347 8.939196 39 H 9.432232 7.372445 9.479941 5.012386 8.078923 40 H 7.115638 6.447232 7.558658 2.743519 5.623993 41 H 3.368800 5.267286 4.217321 3.169806 4.519809 42 H 3.389592 7.975400 4.828796 6.929638 6.059532 43 H 2.135646 7.996785 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682091 3.640363 2.560000 45 H 4.103360 4.595574 3.788897 2.553411 3.023851 46 H 4.246712 7.401177 6.238239 2.643506 3.062083 47 H 4.425517 8.584373 6.822374 3.876356 2.513193 48 H 3.063951 7.871553 5.722858 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708446 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804674 10.087219 7.322785 5.421503 42 H 11.087156 12.242934 13.917231 11.564552 9.479899 43 H 9.721110 11.165609 13.133876 11.535417 9.225507 44 H 6.026059 7.104824 9.056880 8.291863 6.097301 45 H 4.824827 5.524792 7.339134 6.661956 4.586988 46 H 5.804356 6.869481 8.445808 6.372178 4.036743 47 H 5.371366 6.958473 8.858181 7.542243 5.155841 48 H 6.700587 8.106200 9.917873 8.081840 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762345 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828943681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000036 -0.000003 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3417 3314. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000122 0.000000186 0.000000020 2 9 0.000000238 0.000000817 0.000000465 3 9 -0.000000016 0.000000750 0.000000105 4 8 0.000000001 0.000000091 -0.000000146 5 7 0.000000169 0.000000105 0.000000511 6 7 0.000000466 -0.000000449 0.000000332 7 7 0.000000456 -0.000000080 0.000000706 8 7 -0.000000161 -0.000000144 -0.000000161 9 7 -0.000000415 -0.000001673 -0.000000879 10 6 0.000000446 -0.000000400 0.000000590 11 6 0.000000571 -0.000000089 0.000000650 12 6 0.000000341 0.000000073 0.000000345 13 6 0.000000110 0.000000445 0.000000142 14 6 -0.000000060 0.000000403 -0.000000014 15 6 -0.000000236 0.000000606 -0.000000198 16 6 -0.000000066 0.000000210 -0.000000119 17 6 -0.000000031 -0.000000110 -0.000000277 18 6 -0.000000197 -0.000000298 -0.000000050 19 6 -0.000000398 -0.000001474 -0.000000784 20 6 -0.000000251 -0.000000542 -0.000000377 21 6 -0.000000188 -0.000000779 -0.000000501 22 6 -0.000000159 -0.000001105 -0.000000540 23 6 -0.000000387 -0.000001110 -0.000000600 24 6 -0.000000381 -0.000000928 -0.000000662 25 6 -0.000000299 -0.000000659 -0.000000466 26 6 0.000000117 0.000000523 0.000000234 27 6 0.000000079 0.000000510 0.000000073 28 6 -0.000000013 0.000000780 0.000000231 29 6 0.000000168 0.000001005 0.000000371 30 6 0.000000236 0.000001014 0.000000439 31 6 0.000000102 0.000000859 0.000000349 32 1 0.000000479 -0.000000609 0.000000529 33 1 0.000000515 0.000000304 0.000000764 34 1 -0.000000079 -0.000000124 0.000000019 35 1 0.000000020 0.000000606 0.000000144 36 1 -0.000000057 -0.000000234 -0.000000224 37 1 -0.000000108 -0.000000730 -0.000000297 38 1 -0.000000214 -0.000001248 -0.000000533 39 1 -0.000000413 -0.000000984 -0.000000711 40 1 -0.000000318 -0.000000465 -0.000000523 41 1 -0.000000053 0.000000346 -0.000000005 42 1 0.000000162 0.000001177 0.000000444 43 1 0.000000282 0.000001208 0.000000606 44 1 0.000000323 0.000000283 0.000000475 45 1 0.000000206 -0.000000022 0.000000357 46 1 -0.000000310 0.000000455 -0.000000357 47 1 -0.000000336 0.000000685 -0.000000313 48 1 -0.000000221 0.000000817 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000031 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= 3.27D-11 DEPred=-1.43D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.58229218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.909125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975536 6.693351 2 9 0 -1.999296 10.813148 2.800568 3 9 0 2.382601 9.366917 -0.039967 4 8 0 1.081472 8.427445 4.474813 5 7 0 1.112727 11.201108 5.092209 6 7 0 2.117574 10.929017 5.949308 7 7 0 2.699223 12.613275 4.557545 8 7 0 -0.488850 7.381084 6.490147 9 7 0 3.764181 4.213636 11.972957 10 6 0 3.042218 11.800594 5.588989 11 6 0 1.476780 12.202169 4.271323 12 6 0 -0.110677 10.433581 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341258 4.377537 15 6 0 -1.363536 7.116941 3.455190 16 6 0 -1.474794 7.893210 5.807156 17 6 0 -2.183719 7.277524 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694079 11.262084 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114979 6.362641 10.059542 22 6 0 0.815621 5.789158 10.909370 23 6 0 2.015263 5.284083 10.388635 24 6 0 2.268878 5.361891 9.013070 25 6 0 1.328587 5.934722 8.171803 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296068 9.724355 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996886 11.854827 6.094994 33 1 0 0.828061 12.596901 3.501723 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974566 4.140772 36 1 0 -2.733751 7.069971 8.956132 37 1 0 -1.028769 6.770052 10.479515 38 1 0 0.624101 5.737069 11.975687 39 1 0 3.197500 4.971193 8.610941 40 1 0 1.519667 5.988932 7.105918 41 1 0 1.957304 8.680204 2.419939 42 1 0 0.453413 10.828088 -0.975814 43 1 0 -1.575996 11.482670 0.371982 44 1 0 -0.940590 11.085157 4.835919 45 1 0 -0.253853 10.109008 6.146636 46 1 0 -0.481162 6.499088 3.637250 47 1 0 -2.256673 6.513193 3.635041 48 1 0 -1.363550 7.424950 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439566 3.884176 5.596077 2.841718 0.000000 6 N 5.924572 5.184266 6.195306 3.083100 1.348469 7 N 7.625225 5.329494 5.637040 4.488334 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371712 9 N 9.343262 12.684792 13.144406 9.009733 10.158724 10 C 7.206047 5.845272 6.167903 4.057591 2.080651 11 C 6.591850 4.021891 5.238930 3.800818 1.344810 12 C 4.083769 3.010825 5.824291 2.419701 1.444407 13 C 4.031163 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712793 3.807187 5.595718 2.955523 5.048973 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331299 9.521314 4.976121 5.916613 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183771 11.568647 12.244535 7.975554 9.159447 20 C 3.979953 7.629226 9.471604 4.749107 6.043871 21 C 4.695788 8.720686 10.828835 6.073229 7.042188 22 C 6.069738 9.945698 11.625135 6.959509 7.950901 23 C 6.759701 10.211072 11.205365 6.762098 7.992363 24 C 6.292597 9.302079 9.900032 5.603867 7.127852 25 C 4.977782 7.982733 8.962370 4.465700 6.104532 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833789 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599935 1.353007 4.065834 3.683852 3.679084 32 H 7.991428 6.920444 6.814203 4.782424 3.122707 33 H 6.776751 3.415749 5.039143 4.288995 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224170 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840437 37 H 4.419719 8.732398 11.359606 6.576968 7.296802 38 H 6.766781 10.808866 12.674544 7.981881 8.802087 39 H 7.118225 9.741436 9.737796 5.790580 7.452489 40 H 4.921524 7.361535 7.951045 3.614011 5.602446 41 H 6.555860 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149046 2.310303 6.145748 3.358953 2.072496 45 H 3.492320 3.839083 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472432 2.619522 5.173624 47 H 3.462980 4.387733 6.570562 3.938628 5.954221 48 H 4.608690 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170170 11.255062 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941740 0.000000 11 C 2.201628 1.321097 5.659483 11.329786 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407250 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722379 15 C 5.733296 6.923214 3.169513 10.357365 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020390 8.031608 2.305366 7.756216 7.336376 18 C 5.232960 7.358980 1.377499 6.858758 6.538024 19 C 8.236736 10.379949 6.482612 1.162374 9.093427 20 C 5.620831 7.858186 2.461103 5.390008 6.842567 21 C 6.536827 8.789888 3.730627 4.829831 7.715249 22 C 7.260541 9.511163 4.874977 3.508204 8.330759 23 C 7.182156 9.390765 5.085882 2.591265 8.158194 24 C 6.356289 8.521705 4.248216 3.509325 7.333435 25 C 5.523130 7.716513 2.867579 4.831462 6.634448 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398180 4.471401 5.180076 11.507105 4.775496 28 C 5.483728 5.047998 6.529368 12.820883 5.623638 29 C 6.175321 5.506983 7.203679 13.910732 6.298112 30 C 5.915782 5.416889 6.684519 13.782176 6.205059 31 C 4.908995 4.866020 5.359353 12.562634 5.432099 32 H 2.100039 2.150098 6.347626 9.643257 1.081838 33 H 3.230380 2.148552 6.153835 12.274435 3.145358 34 H 3.243617 5.022894 1.912373 8.158647 4.380868 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889745 8.921491 3.349247 7.712523 8.190132 37 H 6.907911 9.116518 4.071845 5.633649 8.111505 38 H 8.093456 10.325559 5.833745 3.490123 9.132553 39 H 6.614091 8.664856 4.888202 3.492588 7.469741 40 H 5.108785 7.194963 2.520199 5.646024 6.196341 41 H 4.187994 4.537495 4.923208 10.699308 4.577855 42 H 7.122987 6.232867 8.277094 14.912506 7.123505 43 H 6.712344 6.088901 7.445593 14.694863 6.974679 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759492 9.211190 3.746533 46 H 5.632345 6.953063 2.986134 9.629655 6.658037 47 H 6.632448 7.913465 3.468439 10.538478 7.736457 48 H 6.078359 6.931867 4.176264 11.318946 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479258 17 C 7.205941 4.782500 4.812230 3.912268 4.669653 18 C 6.666151 4.379547 4.264951 3.667700 4.343324 19 C 10.368308 8.960322 8.921260 8.914421 9.256571 20 C 7.381179 5.359473 5.277396 4.930073 5.474199 21 C 8.374799 6.405183 6.524090 6.142543 6.763529 22 C 9.253514 7.483958 7.589946 7.340132 7.878866 23 C 9.250480 7.671624 7.622057 7.537869 7.927692 24 C 8.360680 6.825206 6.589770 6.593713 6.867652 25 C 7.383536 5.626592 5.334353 5.232069 5.558022 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356186 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626286 7.625632 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384358 2.658529 1.921933 2.474185 3.066786 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124990 5.740453 5.871527 4.948571 5.669220 37 H 8.621329 6.561105 6.817598 6.309313 7.040848 38 H 10.093652 8.347065 8.552875 8.271607 8.857404 39 H 8.606985 7.280596 6.930198 7.069576 7.210343 40 H 6.829428 5.136031 4.615322 4.607079 4.786760 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722162 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284733 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851782 6.606902 11.482584 7.761150 32 H 6.761401 7.935456 7.048820 8.888712 7.142676 33 H 5.722139 7.618948 7.213451 11.283112 8.076520 34 H 2.428648 4.176597 3.161358 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738007 2.728279 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033085 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135191 5.003137 9.874840 6.123338 45 H 2.552588 3.919485 3.531078 8.120778 4.475382 46 H 2.763942 4.792924 4.183514 8.565965 5.078978 47 H 2.689585 4.480679 4.392892 9.428874 5.578475 48 H 3.434301 5.703897 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031554 9.072268 9.025010 7.915836 6.705359 27 C 8.696273 9.603530 9.356625 8.133949 7.049413 28 C 10.079058 10.986581 10.715478 9.471078 8.410987 29 C 10.840776 11.847949 11.703191 10.513527 9.372111 30 C 10.323616 11.430705 11.448781 10.353772 9.123398 31 C 8.969948 10.100836 10.180202 9.137472 7.875345 32 H 7.923963 8.372037 8.095484 7.325257 6.817668 33 H 9.097269 10.060753 10.115152 9.208488 8.151368 34 H 5.105020 5.998744 5.843246 4.725102 3.531866 35 H 6.800757 8.070039 8.397786 7.540984 6.166330 36 H 2.928446 4.248960 5.272058 5.286499 4.290286 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247969 9.040577 8.662396 7.387669 6.404444 42 H 11.918153 12.914318 12.740724 11.530525 10.411046 43 H 11.054325 12.213618 12.314746 11.265673 10.002678 44 H 7.090136 8.247344 8.556995 7.778498 6.542497 45 H 5.418983 6.518321 6.813467 6.092267 4.902049 46 H 6.434169 7.420874 7.299970 6.144540 4.914863 47 H 6.773753 7.929633 8.085244 7.122450 5.811277 48 H 7.826410 8.928561 8.928057 7.816280 6.534849 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429621 7.194195 7.206740 33 H 3.141598 3.657000 4.065583 4.061802 3.593026 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336203 9.142069 10.511755 11.159754 10.518165 38 H 10.051628 10.628407 12.013624 12.845571 12.382226 39 H 8.137901 8.171049 9.453992 10.589002 10.571227 40 H 5.884077 6.111613 7.450822 8.461103 8.304415 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733618 5.439415 5.222379 47 H 4.004459 4.723489 5.636190 5.957635 5.403756 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012217 4.960231 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739705 8.543070 5.218979 5.204584 37 H 9.141231 8.386666 9.278446 5.634996 6.814610 38 H 11.036372 9.131549 10.904447 7.023337 8.939192 39 H 9.432241 7.372478 9.479967 5.012395 8.078926 40 H 7.115651 6.447272 7.558690 2.743536 5.623997 41 H 3.368800 5.267273 4.217341 3.169807 4.519809 42 H 3.389592 7.975383 4.828809 6.929638 6.059532 43 H 2.135645 7.996774 4.100766 6.553034 4.571489 44 H 2.804013 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023853 46 H 4.246713 7.401173 6.238249 2.643506 3.062083 47 H 4.425518 8.584371 6.822379 3.876357 2.513193 48 H 3.063953 7.871547 5.722867 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305995 0.000000 38 H 4.708451 2.457145 0.000000 39 H 6.301092 4.958710 4.304702 0.000000 40 H 4.762720 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804662 10.087209 7.322797 5.421520 42 H 11.087155 12.242919 13.917219 11.564563 9.479912 43 H 9.721109 11.165592 13.133862 11.535427 9.225519 44 H 6.026051 7.104792 9.056853 8.291872 6.097317 45 H 4.824822 5.524758 7.339106 6.661965 4.587006 46 H 5.804358 6.869489 8.445816 6.372175 4.036735 47 H 5.371371 6.958488 8.858194 7.542238 5.155830 48 H 6.700590 8.106204 9.917878 8.081839 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891831 6.871889 5.983860 4.906835 4.821751 48 H 3.550199 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830579893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000021 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3479. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3253 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2077 975. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000009 0.000000245 -0.000000058 2 9 0.000000262 0.000000813 0.000000486 3 9 -0.000000014 0.000000741 0.000000107 4 8 -0.000000062 0.000000077 0.000000019 5 7 0.000000477 -0.000000104 0.000000449 6 7 0.000000272 -0.000000250 0.000000455 7 7 0.000000575 -0.000000179 0.000000657 8 7 -0.000000143 -0.000000002 -0.000000232 9 7 -0.000000416 -0.000001708 -0.000000862 10 6 0.000000444 -0.000000437 0.000000567 11 6 0.000000413 0.000000131 0.000000673 12 6 0.000000217 0.000000142 0.000000385 13 6 0.000000033 0.000000220 0.000000139 14 6 -0.000000057 0.000000451 0.000000034 15 6 -0.000000243 0.000000604 -0.000000243 16 6 -0.000000041 0.000000157 -0.000000050 17 6 -0.000000166 -0.000000143 -0.000000100 18 6 -0.000000116 -0.000000268 -0.000000379 19 6 -0.000000556 -0.000001321 -0.000000935 20 6 -0.000000196 -0.000000582 -0.000000398 21 6 -0.000000172 -0.000000827 -0.000000277 22 6 -0.000000169 -0.000001132 -0.000000550 23 6 -0.000000245 -0.000001199 -0.000000618 24 6 -0.000000343 -0.000000929 -0.000000492 25 6 -0.000000221 -0.000000657 -0.000000518 26 6 0.000000082 0.000000554 0.000000203 27 6 -0.000000018 0.000000548 0.000000158 28 6 0.000000088 0.000000746 0.000000192 29 6 0.000000124 0.000001013 0.000000362 30 6 0.000000191 0.000001028 0.000000481 31 6 0.000000227 0.000000758 0.000000419 32 1 0.000000471 -0.000000618 0.000000537 33 1 0.000000517 0.000000290 0.000000732 34 1 -0.000000078 -0.000000009 -0.000000191 35 1 0.000000040 0.000000585 0.000000146 36 1 -0.000000154 -0.000000233 -0.000000168 37 1 -0.000000150 -0.000000762 -0.000000296 38 1 -0.000000253 -0.000001263 -0.000000553 39 1 -0.000000431 -0.000000950 -0.000000745 40 1 -0.000000304 -0.000000453 -0.000000499 41 1 -0.000000050 0.000000346 -0.000000014 42 1 0.000000162 0.000001185 0.000000414 43 1 0.000000285 0.000001211 0.000000592 44 1 0.000000345 0.000000296 0.000000523 45 1 0.000000246 -0.000000055 0.000000280 46 1 -0.000000329 0.000000450 -0.000000359 47 1 -0.000000311 0.000000700 -0.000000313 48 1 -0.000000225 0.000000790 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001708 RMS 0.000000508 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 0.000000036 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -2.32D-11 DEPred=-4.91D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.75877321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.056287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975545 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366901 -0.039972 4 8 0 1.081472 8.427452 4.474815 5 7 0 1.112732 11.201112 5.092205 6 7 0 2.117569 10.929030 5.949318 7 7 0 2.699239 12.613264 4.557535 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764180 4.213625 11.972954 10 6 0 3.042220 11.800596 5.588995 11 6 0 1.476797 12.202160 4.271307 12 6 0 -0.110676 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363540 7.116946 3.455198 16 6 0 -1.474793 7.893220 5.807162 17 6 0 -2.183718 7.277530 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979995 4.694071 11.262081 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114995 6.362604 10.059540 22 6 0 0.815606 5.789119 10.909366 23 6 0 2.015263 5.284079 10.388634 24 6 0 2.268894 5.361924 9.013074 25 6 0 1.328603 5.934757 8.171809 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724345 0.662983 29 6 0 0.330572 10.509347 0.053107 30 6 0 -0.787961 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996884 11.854833 6.095008 33 1 0 0.828087 12.596883 3.501695 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211719 8.974573 4.140778 36 1 0 -2.733751 7.069978 8.956137 37 1 0 -1.028797 6.769986 10.479511 38 1 0 0.624072 5.737000 11.975679 39 1 0 3.197528 4.971252 8.610948 40 1 0 1.519696 5.988994 7.105928 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453405 10.828072 -0.975821 43 1 0 -1.576000 11.482663 0.371976 44 1 0 -0.940587 11.085168 4.835913 45 1 0 -0.253853 10.109020 6.146633 46 1 0 -0.481166 6.499093 3.637257 47 1 0 -2.256677 6.513200 3.635052 48 1 0 -1.363557 7.424953 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636072 4.240967 4.791533 0.000000 5 N 5.439568 3.884179 5.596080 2.841714 0.000000 6 N 5.924567 5.184269 6.195327 3.083107 1.348469 7 N 7.625228 5.329502 5.637038 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144406 9.009736 10.158733 10 C 7.206044 5.845278 6.167920 4.057590 2.080651 11 C 6.591857 4.021897 5.238920 3.800805 1.344810 12 C 4.083772 3.010824 5.824293 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712790 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331303 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159456 20 C 3.979954 7.629231 9.471604 4.749109 6.043878 21 C 4.695788 8.720703 10.828844 6.073242 7.042221 22 C 6.069737 9.945713 11.625144 6.959521 7.950932 23 C 6.759702 10.211078 11.205364 6.762101 7.992372 24 C 6.292599 9.302074 9.900021 5.603858 7.127836 25 C 4.977784 7.982725 8.962358 4.465688 6.104512 26 C 5.259927 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655434 28 C 7.587693 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991422 6.920450 6.814229 4.782426 3.122707 33 H 6.776762 3.415755 5.039114 4.288976 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285095 6.224170 3.355001 4.112744 36 H 2.448122 7.241672 10.601075 6.039942 6.840444 37 H 4.419718 8.732425 11.359625 6.576990 7.296855 38 H 6.766780 10.808888 12.674559 7.981898 8.802132 39 H 7.118227 9.741422 9.737775 5.790562 7.452455 40 H 4.921527 7.361517 7.951021 3.613983 5.602399 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867517 4.503007 2.594725 5.988897 6.115130 43 H 7.361161 2.554501 4.507395 5.764526 5.439588 44 H 4.149054 2.310302 6.145748 3.358953 2.072497 45 H 3.492322 3.839080 6.765772 2.721349 2.042556 46 H 4.205336 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608688 3.469746 4.877630 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424526 0.000000 9 N 9.170179 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941745 0.000000 11 C 2.201628 1.321097 5.659481 11.329791 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295085 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733301 6.923210 3.169512 10.357362 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020388 8.031612 2.305366 7.756217 7.336375 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236744 10.379951 6.482613 1.162374 9.093431 20 C 5.620834 7.858188 2.461103 5.390008 6.842567 21 C 6.536857 8.789921 3.730631 4.829831 7.715279 22 C 7.260570 9.511193 4.874980 3.508203 8.330788 23 C 7.182163 9.390767 5.085883 2.591264 8.158197 24 C 6.356270 8.521676 4.248214 3.509325 7.333407 25 C 5.523106 7.716481 2.867576 4.831462 6.634417 26 C 4.024349 4.365368 4.423074 11.339434 4.652807 27 C 4.398197 4.471398 5.180075 11.507106 4.775509 28 C 5.483746 5.047999 6.529368 12.820884 5.623653 29 C 6.175338 5.506989 7.203678 13.910734 6.298128 30 C 5.915794 5.416897 6.684520 13.782180 6.205072 31 C 4.909004 4.866026 5.359354 12.562639 5.432109 32 H 2.100039 2.150098 6.347621 9.643259 1.081838 33 H 3.230380 2.148552 6.153833 12.274440 3.145358 34 H 3.243621 5.022884 1.912372 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889742 8.921497 3.349247 7.712526 8.190131 37 H 6.907960 9.116576 4.071852 5.633648 8.111558 38 H 8.093500 10.325608 5.833749 3.490123 9.132600 39 H 6.614054 8.664802 4.888198 3.492589 7.469690 40 H 5.108733 7.194900 2.520192 5.646024 6.196280 41 H 4.188012 4.537488 4.923207 10.699309 4.577865 42 H 7.123004 6.232873 8.277093 14.912508 7.123523 43 H 6.712355 6.088911 7.445594 14.694867 6.974692 44 H 3.258276 3.957386 4.081758 10.967693 4.116032 45 H 2.516941 4.185358 2.759496 9.211205 3.746530 46 H 5.632352 6.953055 2.986134 9.629651 6.658038 47 H 6.632451 7.913461 3.468437 10.538471 7.736457 48 H 6.078367 6.931864 4.176264 11.318944 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782508 4.812233 3.912267 4.669649 18 C 6.666156 4.379555 4.264953 3.667700 4.343321 19 C 10.368313 8.960333 8.921265 8.914421 9.256568 20 C 7.381184 5.359483 5.277400 4.930074 5.474196 21 C 8.374834 6.405213 6.524106 6.142548 6.763522 22 C 9.253545 7.483986 7.589961 7.340136 7.878859 23 C 9.250485 7.671636 7.622062 7.537870 7.927689 24 C 8.360658 6.825199 6.589763 6.593711 6.867653 25 C 7.383510 5.626581 5.334344 5.232065 5.558024 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581276 4.861182 5.902127 34 H 4.384348 2.658530 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125000 5.740461 5.871530 4.948571 5.669216 37 H 8.621387 6.561152 6.817623 6.309321 7.040839 38 H 10.093700 8.347104 8.552895 8.271612 8.857395 39 H 8.606941 7.280576 6.930183 7.069571 7.210347 40 H 6.829373 5.135999 4.615298 4.607072 4.786769 41 H 4.007825 3.822480 2.724038 3.860046 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058686 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761397 7.935451 7.048816 8.888713 7.142674 33 H 5.722140 7.618960 7.213458 11.283117 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863317 5.066774 4.646563 2.673442 3.406810 39 H 6.183016 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866469 44 H 3.378940 5.135202 5.003148 9.874853 6.123350 45 H 2.552589 3.919493 3.531087 8.120792 4.475394 46 H 2.763942 4.792920 4.183511 8.565961 5.078974 47 H 2.689584 4.480672 4.392887 9.428868 5.578469 48 H 3.434301 5.703893 5.399615 10.234304 6.521810 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031569 9.072281 9.025013 7.915829 6.705349 27 C 8.696285 9.603541 9.356626 8.133939 7.049401 28 C 10.079070 10.986592 10.715479 9.471068 8.410975 29 C 10.840789 11.847961 11.703193 10.513518 9.372101 30 C 10.323631 11.430718 11.448785 10.353765 9.123389 31 C 8.969964 10.100850 10.180206 9.137465 7.875336 32 H 7.923991 8.372065 8.095484 7.325226 6.817634 33 H 9.097305 10.060785 10.115158 9.208466 8.151344 34 H 5.105033 5.998755 5.843249 4.725095 3.531855 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662396 7.387658 6.404431 42 H 11.918165 12.914330 12.740726 11.530516 10.411035 43 H 11.054340 12.213632 12.314750 11.265666 10.002669 44 H 7.090168 8.247374 8.557009 7.778494 6.542489 45 H 5.419018 6.518352 6.813481 6.092262 4.902039 46 H 6.434161 7.420866 7.299966 6.144542 4.914866 47 H 6.773738 7.929619 8.085238 7.122454 5.811282 48 H 7.826405 8.928556 8.928055 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608484 6.429643 7.194216 7.206757 33 H 3.141582 3.656974 4.065557 4.061784 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336227 9.142090 10.511776 11.159777 10.518189 38 H 10.051647 10.628424 12.013641 12.845589 12.382246 39 H 8.137885 8.171030 9.453973 10.588984 10.571210 40 H 5.884054 6.111588 7.450798 8.461081 8.304395 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662978 3.187352 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095803 4.161392 0.000000 34 H 4.431598 5.012216 4.960217 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739699 8.543085 5.218979 5.204583 37 H 9.141257 8.386716 9.278505 5.635016 6.814620 38 H 11.036392 9.131595 10.904495 7.023352 8.939199 39 H 9.432225 7.372423 9.479924 5.012380 8.078921 40 H 7.115630 6.447208 7.558638 2.743507 5.623990 41 H 3.368800 5.267290 4.217313 3.169806 4.519808 42 H 3.389592 7.975406 4.828791 6.929638 6.059532 43 H 2.135646 7.996790 4.100763 6.553033 4.571490 44 H 2.804012 5.153283 2.682094 3.640364 2.560000 45 H 4.103360 4.595573 3.788898 2.553411 3.023850 46 H 4.246711 7.401178 6.238234 2.643506 3.062083 47 H 4.425517 8.584373 6.822371 3.876356 2.513193 48 H 3.063950 7.871555 5.722854 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305978 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958709 4.304702 0.000000 40 H 4.762731 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804681 10.087225 7.322777 5.421493 42 H 11.087156 12.242942 13.917237 11.564544 9.479890 43 H 9.721111 11.165618 13.133883 11.535411 9.225500 44 H 6.026063 7.104842 9.056893 8.291855 6.097290 45 H 4.824830 5.524810 7.339148 6.661947 4.586975 46 H 5.804354 6.869478 8.445805 6.372181 4.036747 47 H 5.371363 6.958466 8.858175 7.542247 5.155847 48 H 6.700586 8.106198 9.917871 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871886 5.983858 4.906837 4.821750 48 H 3.550198 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828696506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000031 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3106 757. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000137 0.000000184 0.000000032 2 9 0.000000228 0.000000822 0.000000470 3 9 -0.000000005 0.000000748 0.000000098 4 8 -0.000000016 0.000000071 -0.000000119 5 7 0.000000162 0.000000021 0.000000558 6 7 0.000000469 -0.000000412 0.000000317 7 7 0.000000537 -0.000000109 0.000000775 8 7 -0.000000199 -0.000000101 -0.000000247 9 7 -0.000000456 -0.000001650 -0.000000914 10 6 0.000000433 -0.000000376 0.000000542 11 6 0.000000546 -0.000000046 0.000000645 12 6 0.000000328 0.000000084 0.000000353 13 6 0.000000094 0.000000416 0.000000130 14 6 -0.000000060 0.000000423 -0.000000011 15 6 -0.000000236 0.000000600 -0.000000195 16 6 0.000000046 0.000000159 -0.000000070 17 6 -0.000000103 -0.000000106 -0.000000257 18 6 -0.000000192 -0.000000278 -0.000000112 19 6 -0.000000271 -0.000001550 -0.000000671 20 6 -0.000000222 -0.000000564 -0.000000332 21 6 -0.000000221 -0.000000768 -0.000000494 22 6 -0.000000242 -0.000001067 -0.000000524 23 6 -0.000000386 -0.000001111 -0.000000598 24 6 -0.000000374 -0.000000917 -0.000000746 25 6 -0.000000301 -0.000000649 -0.000000518 26 6 0.000000109 0.000000537 0.000000225 27 6 0.000000054 0.000000517 0.000000097 28 6 -0.000000010 0.000000777 0.000000237 29 6 0.000000163 0.000001010 0.000000366 30 6 0.000000234 0.000001013 0.000000445 31 6 0.000000154 0.000000827 0.000000359 32 1 0.000000464 -0.000000614 0.000000523 33 1 0.000000488 0.000000317 0.000000737 34 1 -0.000000066 -0.000000100 -0.000000018 35 1 0.000000019 0.000000604 0.000000145 36 1 -0.000000057 -0.000000234 -0.000000212 37 1 -0.000000096 -0.000000732 -0.000000302 38 1 -0.000000211 -0.000001246 -0.000000508 39 1 -0.000000396 -0.000000998 -0.000000718 40 1 -0.000000325 -0.000000471 -0.000000505 41 1 -0.000000051 0.000000346 -0.000000007 42 1 0.000000163 0.000001179 0.000000439 43 1 0.000000277 0.000001211 0.000000605 44 1 0.000000328 0.000000286 0.000000472 45 1 0.000000211 -0.000000015 0.000000346 46 1 -0.000000319 0.000000460 -0.000000359 47 1 -0.000000331 0.000000687 -0.000000315 48 1 -0.000000221 0.000000813 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001650 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000032 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.32D-11 DEPred=-1.06D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.03518211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 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0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-7.444207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693352 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382600 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112728 11.201107 5.092209 6 7 0 2.117574 10.929016 5.949309 7 7 0 2.699227 12.613271 4.557545 8 7 0 -0.488850 7.381085 6.490148 9 7 0 3.764183 4.213638 11.972957 10 6 0 3.042219 11.800591 5.588990 11 6 0 1.476784 12.202166 4.271321 12 6 0 -0.110677 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694080 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114982 6.362634 10.059541 22 6 0 0.815618 5.789152 10.909369 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268881 5.361899 9.013070 25 6 0 1.328591 5.934730 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796546 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996887 11.854824 6.094996 33 1 0 0.828066 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974567 4.140773 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028774 6.770040 10.479513 38 1 0 0.624096 5.737057 11.975685 39 1 0 3.197506 4.971206 8.610943 40 1 0 1.519672 5.988945 7.105920 41 1 0 1.957303 8.680203 2.419939 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940589 11.085159 4.835918 45 1 0 -0.253853 10.109009 6.146636 46 1 0 -0.481164 6.499089 3.637250 47 1 0 -2.256675 6.513195 3.635042 48 1 0 -1.363553 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884177 5.596077 2.841717 0.000000 6 N 5.924572 5.184267 6.195308 3.083100 1.348469 7 N 7.625227 5.329496 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684793 13.144405 9.009732 10.158722 10 C 7.206047 5.845274 6.167905 4.057590 2.080651 11 C 6.591853 4.021893 5.238928 3.800816 1.344810 12 C 4.083771 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874958 2.437150 3.842579 15 C 3.712792 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568648 12.244534 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828836 6.073231 7.042193 22 C 6.069738 9.945700 11.625136 6.959510 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992362 24 C 6.292598 9.302078 9.900029 5.603864 7.127846 25 C 4.977783 7.982731 8.962367 4.465697 6.104526 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991429 6.920446 6.814206 4.782423 3.122707 33 H 6.776754 3.415751 5.039139 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039941 6.840439 37 H 4.419719 8.732402 11.359609 6.576972 7.296810 38 H 6.766781 10.808870 12.674546 7.981884 8.802093 39 H 7.118225 9.741432 9.737791 5.790575 7.452479 40 H 4.921524 7.361532 7.951040 3.614005 5.602435 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149049 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472431 2.619523 5.173623 47 H 3.462978 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424529 0.000000 9 N 9.170167 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329783 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722378 15 C 5.733296 6.923213 3.169513 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976506 17 C 6.020390 8.031609 2.305366 7.756216 7.336376 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236733 10.379945 6.482612 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536831 8.789892 3.730628 4.829831 7.715252 22 C 7.260543 9.511165 4.874978 3.508204 8.330761 23 C 7.182154 9.390761 5.085882 2.591265 8.158191 24 C 6.356282 8.521696 4.248215 3.509325 7.333425 25 C 5.523122 7.716504 2.867578 4.831462 6.634439 26 C 4.024339 4.365369 4.423073 11.339430 4.652800 27 C 4.398182 4.471400 5.180076 11.507104 4.775498 28 C 5.483730 5.047998 6.529368 12.820882 5.623639 29 C 6.175324 5.506984 7.203679 13.910731 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908997 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243616 5.022892 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889745 8.921492 3.349247 7.712524 8.190132 37 H 6.907919 9.116527 4.071846 5.633649 8.111514 38 H 8.093462 10.325565 5.833746 3.490123 9.132559 39 H 6.614079 8.664842 4.888201 3.492588 7.469726 40 H 5.108771 7.194948 2.520197 5.646024 6.196326 41 H 4.187996 4.537493 4.923208 10.699307 4.577855 42 H 7.122989 6.232868 8.277094 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986135 9.629655 6.658036 47 H 6.632448 7.913464 3.468439 10.538478 7.736456 48 H 6.078360 6.931866 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205943 4.782502 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343324 19 C 10.368306 8.960322 8.921260 8.914421 9.256572 20 C 7.381178 5.359474 5.277396 4.930074 5.474199 21 C 8.374804 6.405187 6.524093 6.142544 6.763528 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250478 7.671625 7.622057 7.537870 7.927692 24 C 8.360673 6.825203 6.589768 6.593713 6.867654 25 C 7.383529 5.626588 5.334351 5.232068 5.558024 26 C 3.298779 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687503 5.081116 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124993 5.740455 5.871528 4.948571 5.669220 37 H 8.621338 6.561113 6.817602 6.309314 7.040846 38 H 10.093658 8.347071 8.552878 8.271608 8.857403 39 H 8.606973 7.280590 6.930194 7.069575 7.210345 40 H 6.829415 5.136024 4.615317 4.607077 4.786763 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722163 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935456 7.048819 8.888707 7.142673 33 H 5.722139 7.618950 7.213452 11.283110 8.076520 34 H 2.428647 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752876 6.897267 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378936 5.135193 5.003139 9.874840 6.123339 45 H 2.552588 3.919487 3.531079 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565966 5.078978 47 H 2.689585 4.480678 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915834 6.705356 27 C 8.696275 9.603531 9.356625 8.133946 7.049410 28 C 10.079060 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323619 11.430707 11.448781 10.353770 9.123396 31 C 8.969951 10.100838 10.180202 9.137470 7.875343 32 H 7.923966 8.372039 8.095479 7.325246 6.817658 33 H 9.097274 10.060757 10.115151 9.208482 8.151362 34 H 5.105022 5.998745 5.843246 4.725100 3.531863 35 H 6.800758 8.070039 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662395 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213620 12.314746 11.265671 10.002676 44 H 7.090141 8.247349 8.556996 7.778496 6.542494 45 H 5.418989 6.518326 6.813468 6.092265 4.902045 46 H 6.434169 7.420874 7.299971 6.144542 4.914865 47 H 6.773751 7.929632 8.085245 7.122453 5.811279 48 H 7.826409 8.928561 8.928058 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141596 3.656996 4.065580 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294927 8.307421 9.594866 10.024135 9.209192 37 H 8.336207 9.142073 10.511758 11.159758 10.518169 38 H 10.051631 10.628409 12.013627 12.845574 12.382229 39 H 8.137897 8.171045 9.453988 10.588998 10.571223 40 H 5.884072 6.111607 7.450817 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321330 3.651801 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012215 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739704 8.543073 5.218979 5.204583 37 H 9.141235 8.386674 9.278456 5.635000 6.814611 38 H 11.036375 9.131555 10.904453 7.023339 8.939192 39 H 9.432237 7.372462 9.479956 5.012391 8.078925 40 H 7.115646 6.447256 7.558679 2.743529 5.623995 41 H 3.368800 5.267274 4.217336 3.169807 4.519809 42 H 3.389592 7.975386 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023853 46 H 4.246712 7.401173 6.238247 2.643506 3.062083 47 H 4.425518 8.584371 6.822378 3.876357 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804665 10.087212 7.322792 5.421514 42 H 11.087156 12.242923 13.917222 11.564559 9.479907 43 H 9.721110 11.165597 13.133866 11.535423 9.225515 44 H 6.026055 7.104801 9.056859 8.291867 6.097310 45 H 4.824824 5.524767 7.339113 6.661960 4.586998 46 H 5.804357 6.869488 8.445815 6.372178 4.036739 47 H 5.371369 6.958484 8.858192 7.542242 5.155835 48 H 6.700589 8.106203 9.917877 8.081841 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402296 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830781823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000028 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2122 320. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000039 0.000000274 -0.000000109 2 9 0.000000274 0.000000811 0.000000483 3 9 0.000000004 0.000000735 0.000000093 4 8 -0.000000097 0.000000062 0.000000073 5 7 0.000000589 -0.000000127 0.000000502 6 7 0.000000182 -0.000000211 0.000000383 7 7 0.000000639 -0.000000126 0.000000629 8 7 -0.000000268 0.000000035 -0.000000242 9 7 -0.000000477 -0.000001673 -0.000000917 10 6 0.000000437 -0.000000489 0.000000611 11 6 0.000000290 0.000000091 0.000000680 12 6 0.000000219 0.000000177 0.000000400 13 6 0.000000014 0.000000196 0.000000107 14 6 -0.000000077 0.000000461 0.000000069 15 6 -0.000000241 0.000000613 -0.000000243 16 6 0.000000084 0.000000112 -0.000000003 17 6 -0.000000170 -0.000000160 -0.000000051 18 6 0.000000000 -0.000000262 -0.000000477 19 6 -0.000000305 -0.000001469 -0.000000706 20 6 -0.000000193 -0.000000593 -0.000000398 21 6 -0.000000180 -0.000000815 -0.000000307 22 6 -0.000000302 -0.000001075 -0.000000502 23 6 -0.000000331 -0.000001147 -0.000000719 24 6 -0.000000335 -0.000000913 -0.000000630 25 6 -0.000000273 -0.000000630 -0.000000528 26 6 0.000000082 0.000000563 0.000000184 27 6 -0.000000061 0.000000561 0.000000194 28 6 0.000000102 0.000000734 0.000000207 29 6 0.000000121 0.000001023 0.000000340 30 6 0.000000160 0.000001037 0.000000510 31 6 0.000000271 0.000000719 0.000000444 32 1 0.000000490 -0.000000611 0.000000540 33 1 0.000000530 0.000000297 0.000000734 34 1 -0.000000062 0.000000013 -0.000000235 35 1 0.000000052 0.000000577 0.000000143 36 1 -0.000000179 -0.000000241 -0.000000141 37 1 -0.000000146 -0.000000767 -0.000000288 38 1 -0.000000238 -0.000001272 -0.000000522 39 1 -0.000000404 -0.000000968 -0.000000735 40 1 -0.000000299 -0.000000460 -0.000000478 41 1 -0.000000050 0.000000349 -0.000000025 42 1 0.000000164 0.000001189 0.000000404 43 1 0.000000285 0.000001214 0.000000585 44 1 0.000000359 0.000000287 0.000000533 45 1 0.000000247 -0.000000048 0.000000252 46 1 -0.000000337 0.000000450 -0.000000364 47 1 -0.000000305 0.000000699 -0.000000317 48 1 -0.000000226 0.000000781 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000510 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 0.000000040 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.23D-11 DEPred=-7.44D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.72372033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 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0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.536452D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382592 9.366900 -0.039972 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112733 11.201111 5.092205 6 7 0 2.117569 10.929029 5.949319 7 7 0 2.699243 12.613261 4.557536 8 7 0 -0.488849 7.381093 6.490153 9 7 0 3.764182 4.213628 11.972954 10 6 0 3.042222 11.800593 5.588996 11 6 0 1.476800 12.202158 4.271307 12 6 0 -0.110676 10.433591 5.114460 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352211 8.341266 4.377543 15 6 0 -1.363542 7.116947 3.455198 16 6 0 -1.474793 7.893220 5.807162 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979996 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114997 6.362600 10.059539 22 6 0 0.815604 5.789115 10.909365 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268897 5.361930 9.013075 25 6 0 1.328606 5.934762 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296062 9.724344 0.662983 29 6 0 0.330572 10.509346 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996885 11.854829 6.095011 33 1 0 0.828091 12.596881 3.501693 34 1 0 0.904309 7.985734 5.327961 35 1 0 -2.211720 8.974575 4.140778 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028801 6.769978 10.479510 38 1 0 0.624069 5.736993 11.975678 39 1 0 3.197533 4.971262 8.610949 40 1 0 1.519700 5.989003 7.105929 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453404 10.828071 -0.975822 43 1 0 -1.576000 11.482663 0.371975 44 1 0 -0.940586 11.085169 4.835912 45 1 0 -0.253854 10.109021 6.146633 46 1 0 -0.481168 6.499093 3.637256 47 1 0 -2.256679 6.513201 3.635052 48 1 0 -1.363559 7.424954 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439570 3.884180 5.596081 2.841713 0.000000 6 N 5.924567 5.184270 6.195328 3.083107 1.348469 7 N 7.625230 5.329504 5.637039 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158731 10 C 7.206044 5.845280 6.167922 4.057589 2.080651 11 C 6.591859 4.021899 5.238919 3.800803 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159454 20 C 3.979954 7.629231 9.471603 4.749109 6.043877 21 C 4.695788 8.720704 10.828845 6.073244 7.042223 22 C 6.069737 9.945714 11.625145 6.959522 7.950933 23 C 6.759702 10.211078 11.205364 6.762101 7.992370 24 C 6.292599 9.302073 9.900019 5.603857 7.127831 25 C 4.977784 7.982724 8.962356 4.465686 6.104507 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146148 30 C 6.920197 2.342378 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920452 6.814231 4.782425 3.122707 33 H 6.776765 3.415757 5.039111 4.288975 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241673 10.601075 6.039942 6.840445 37 H 4.419717 8.732428 11.359627 6.576992 7.296860 38 H 6.766780 10.808890 12.674560 7.981900 8.802135 39 H 7.118227 9.741420 9.737772 5.790559 7.452448 40 H 4.921528 7.361515 7.951018 3.613979 5.602391 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115131 43 H 7.361162 2.554501 4.507395 5.764526 5.439589 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472426 2.619525 5.173623 47 H 3.462973 4.387731 6.570559 3.938630 5.954220 48 H 4.608687 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424524 0.000000 9 N 9.170176 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733301 6.923210 3.169513 10.357364 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020388 8.031613 2.305366 7.756217 7.336375 18 C 5.232958 7.358980 1.377499 6.858758 6.538021 19 C 8.236741 10.379947 6.482613 1.162374 9.093426 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536859 8.789923 3.730632 4.829831 7.715280 22 C 7.260571 9.511194 4.874980 3.508204 8.330788 23 C 7.182160 9.390763 5.085883 2.591265 8.158193 24 C 6.356264 8.521668 4.248214 3.509325 7.333399 25 C 5.523099 7.716474 2.867576 4.831462 6.634409 26 C 4.024350 4.365369 4.423074 11.339434 4.652808 27 C 4.398199 4.471398 5.180075 11.507107 4.775510 28 C 5.483748 5.048000 6.529367 12.820884 5.623655 29 C 6.175340 5.506990 7.203678 13.910734 6.298130 30 C 5.915796 5.416899 6.684520 13.782180 6.205074 31 C 4.909006 4.866027 5.359354 12.562639 5.432110 32 H 2.100039 2.150098 6.347618 9.643253 1.081838 33 H 3.230380 2.148552 6.153833 12.274438 3.145358 34 H 3.243619 5.022882 1.912372 8.158651 4.380863 35 H 5.082662 6.126278 3.320697 10.941709 6.139024 36 H 6.889742 8.921498 3.349247 7.712526 8.190131 37 H 6.907965 9.116581 4.071853 5.633648 8.111562 38 H 8.093502 10.325611 5.833750 3.490123 9.132602 39 H 6.614045 8.664791 4.888198 3.492589 7.469678 40 H 5.108723 7.194889 2.520192 5.646024 6.196269 41 H 4.188014 4.537487 4.923207 10.699309 4.577866 42 H 7.123006 6.232875 8.277093 14.912509 7.123525 43 H 6.712356 6.088913 7.445594 14.694868 6.974694 44 H 3.258276 3.957386 4.081759 10.967693 4.116032 45 H 2.516940 4.185358 2.759496 9.211205 3.746530 46 H 5.632352 6.953055 2.986135 9.629653 6.658038 47 H 6.632451 7.913461 3.468437 10.538473 7.736457 48 H 6.078368 6.931864 4.176264 11.318946 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782510 4.812233 3.912267 4.669649 18 C 6.666155 4.379556 4.264954 3.667700 4.343321 19 C 10.368311 8.960333 8.921265 8.914422 9.256570 20 C 7.381183 5.359484 5.277400 4.930074 5.474197 21 C 8.374836 6.405216 6.524108 6.142548 6.763522 22 C 9.253546 7.483988 7.589962 7.340137 7.878859 23 C 9.250483 7.671636 7.622062 7.537871 7.927690 24 C 8.360652 6.825197 6.589762 6.593711 6.867655 25 C 7.383504 5.626578 5.334342 5.232065 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625636 33 H 1.081173 2.856943 3.581275 4.861182 5.902126 34 H 4.384346 2.658530 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125002 5.740463 5.871530 4.948570 5.669215 37 H 8.621392 6.561157 6.817626 6.309322 7.040838 38 H 10.093703 8.347107 8.552897 8.271613 8.857395 39 H 8.606932 7.280572 6.930181 7.069571 7.210349 40 H 6.829364 5.135994 4.615295 4.607072 4.786771 41 H 4.007823 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172759 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348914 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731489 4.174654 46 H 6.063052 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975421 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482588 7.761153 32 H 6.761395 7.935450 7.048814 8.888707 7.142671 33 H 5.722140 7.618963 7.213459 11.283115 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826118 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673443 3.406810 39 H 6.183016 5.881497 4.632037 2.674446 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514261 8.774741 8.661645 13.617506 9.866469 44 H 3.378941 5.135205 5.003149 9.874854 6.123351 45 H 2.552589 3.919495 3.531088 8.120793 4.475395 46 H 2.763942 4.792920 4.183511 8.565963 5.078975 47 H 2.689584 4.480671 4.392887 9.428869 5.578469 48 H 3.434301 5.703893 5.399615 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031570 9.072283 9.025013 7.915827 6.705347 27 C 8.696287 9.603542 9.356626 8.133938 7.049400 28 C 10.079071 10.986593 10.715479 9.471067 8.410974 29 C 10.840790 11.847962 11.703193 10.513517 9.372099 30 C 10.323632 11.430720 11.448785 10.353764 9.123387 31 C 8.969965 10.100851 10.180206 9.137464 7.875335 32 H 7.923991 8.372064 8.095478 7.325216 6.817625 33 H 9.097308 10.060787 10.115156 9.208461 8.151339 34 H 5.105034 5.998756 5.843249 4.725094 3.531854 35 H 6.800763 8.070044 8.397788 7.540981 6.166327 36 H 2.928439 4.248957 5.272061 5.286507 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247980 9.040587 8.662396 7.387656 6.404429 42 H 11.918167 12.914331 12.740726 11.530515 10.411034 43 H 11.054341 12.213634 12.314750 11.265665 10.002668 44 H 7.090172 8.247377 8.557009 7.778492 6.542488 45 H 5.419021 6.518355 6.813482 6.092261 4.902037 46 H 6.434161 7.420866 7.299968 6.144544 4.914868 47 H 6.773737 7.929619 8.085240 7.122456 5.811285 48 H 7.826405 8.928556 8.928056 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608485 6.429646 7.194219 7.206759 33 H 3.141581 3.656972 4.065556 4.061783 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336230 9.142092 10.511778 11.159779 10.518192 38 H 10.051649 10.628426 12.013643 12.845591 12.382248 39 H 8.137882 8.171027 9.453970 10.588981 10.571208 40 H 5.884051 6.111584 7.450795 8.461078 8.304392 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651797 4.733613 5.439410 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471037 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012214 4.960215 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849494 8.739699 8.543088 5.218980 5.204583 37 H 9.141259 8.386720 9.278511 5.635018 6.814621 38 H 11.036394 9.131597 10.904499 7.023354 8.939199 39 H 9.432223 7.372409 9.479916 5.012378 8.078921 40 H 7.115627 6.447195 7.558630 2.743503 5.623989 41 H 3.368800 5.267291 4.217310 3.169806 4.519809 42 H 3.389592 7.975410 4.828791 6.929638 6.059533 43 H 2.135646 7.996793 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682094 3.640364 2.560000 45 H 4.103360 4.595573 3.788899 2.553412 3.023849 46 H 4.246710 7.401177 6.238233 2.643508 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063950 7.871556 5.722853 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305975 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301102 4.958710 4.304702 0.000000 40 H 4.762732 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804683 10.087226 7.322774 5.421489 42 H 11.087156 12.242944 13.917239 11.564542 9.479888 43 H 9.721112 11.165621 13.133885 11.535409 9.225497 44 H 6.026066 7.104847 9.056898 8.291851 6.097286 45 H 4.824832 5.524815 7.339152 6.661944 4.586970 46 H 5.804354 6.869477 8.445805 6.372184 4.036751 47 H 5.371362 6.958464 8.858173 7.542251 5.155852 48 H 6.700585 8.106198 9.917871 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762345 4.402297 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544278 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828682572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000029 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000119 0.000000173 0.000000055 2 9 0.000000219 0.000000823 0.000000479 3 9 -0.000000024 0.000000752 0.000000115 4 8 0.000000002 0.000000073 -0.000000141 5 7 0.000000157 0.000000050 0.000000508 6 7 0.000000475 -0.000000449 0.000000366 7 7 0.000000465 -0.000000138 0.000000759 8 7 -0.000000093 -0.000000168 -0.000000140 9 7 -0.000000413 -0.000001677 -0.000000875 10 6 0.000000459 -0.000000345 0.000000523 11 6 0.000000591 -0.000000014 0.000000646 12 6 0.000000324 0.000000083 0.000000340 13 6 0.000000111 0.000000403 0.000000160 14 6 -0.000000037 0.000000414 -0.000000042 15 6 -0.000000242 0.000000604 -0.000000197 16 6 -0.000000089 0.000000220 -0.000000141 17 6 -0.000000035 -0.000000113 -0.000000284 18 6 -0.000000252 -0.000000289 -0.000000025 19 6 -0.000000367 -0.000001490 -0.000000759 20 6 -0.000000239 -0.000000549 -0.000000357 21 6 -0.000000193 -0.000000772 -0.000000529 22 6 -0.000000221 -0.000001077 -0.000000530 23 6 -0.000000381 -0.000001113 -0.000000602 24 6 -0.000000366 -0.000000928 -0.000000706 25 6 -0.000000332 -0.000000642 -0.000000471 26 6 0.000000110 0.000000529 0.000000244 27 6 0.000000097 0.000000507 0.000000058 28 6 -0.000000018 0.000000792 0.000000215 29 6 0.000000170 0.000000998 0.000000387 30 6 0.000000253 0.000001010 0.000000426 31 6 0.000000106 0.000000862 0.000000331 32 1 0.000000461 -0.000000620 0.000000525 33 1 0.000000501 0.000000306 0.000000758 34 1 -0.000000084 -0.000000103 -0.000000006 35 1 0.000000011 0.000000618 0.000000144 36 1 -0.000000044 -0.000000226 -0.000000251 37 1 -0.000000090 -0.000000734 -0.000000297 38 1 -0.000000205 -0.000001244 -0.000000520 39 1 -0.000000404 -0.000000998 -0.000000713 40 1 -0.000000315 -0.000000477 -0.000000519 41 1 -0.000000051 0.000000343 -0.000000000 42 1 0.000000161 0.000001177 0.000000450 43 1 0.000000281 0.000001208 0.000000610 44 1 0.000000319 0.000000288 0.000000469 45 1 0.000000201 -0.000000031 0.000000370 46 1 -0.000000304 0.000000454 -0.000000353 47 1 -0.000000335 0.000000688 -0.000000310 48 1 -0.000000221 0.000000820 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000510 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 0.000000037 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= -6.23D-11 DEPred=-9.54D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.51637687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.258248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975534 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929015 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213639 11.972958 10 6 0 3.042220 11.800590 5.588990 11 6 0 1.476784 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362633 10.059541 22 6 0 0.815618 5.789151 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268882 5.361901 9.013071 25 6 0 1.328591 5.934731 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854823 6.094995 33 1 0 0.828066 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069968 8.956132 37 1 0 -1.028776 6.770037 10.479513 38 1 0 0.624095 5.737056 11.975685 39 1 0 3.197507 4.971209 8.610944 40 1 0 1.519673 5.988947 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253853 10.109009 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513195 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884177 5.596077 2.841717 0.000000 6 N 5.924574 5.184267 6.195307 3.083100 1.348469 7 N 7.625228 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684792 13.144406 9.009733 10.158721 10 C 7.206049 5.845274 6.167904 4.057590 2.080651 11 C 6.591854 4.021893 5.238929 3.800816 1.344810 12 C 4.083772 3.010825 5.824291 2.419701 1.444406 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828837 6.073231 7.042193 22 C 6.069738 9.945700 11.625137 6.959511 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992361 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991430 6.920445 6.814205 4.782423 3.122707 33 H 6.776755 3.415751 5.039139 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601077 6.039942 6.840440 37 H 4.419719 8.732403 11.359610 6.576973 7.296812 38 H 6.766781 10.808870 12.674547 7.981884 8.802094 39 H 7.118225 9.741432 9.737791 5.790575 7.452477 40 H 4.921525 7.361531 7.951040 3.614004 5.602433 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765771 2.721350 2.042557 46 H 4.205337 4.649288 5.472430 2.619523 5.173623 47 H 3.462977 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170166 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941735 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369459 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286283 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031610 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379945 6.482613 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536832 8.789893 3.730628 4.829831 7.715253 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182153 9.390761 5.085882 2.591265 8.158190 24 C 6.356280 8.521695 4.248215 3.509325 7.333423 25 C 5.523121 7.716503 2.867578 4.831462 6.634437 26 C 4.024339 4.365369 4.423073 11.339430 4.652799 27 C 4.398181 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623639 29 C 6.175323 5.506984 7.203679 13.910732 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921493 3.349247 7.712524 8.190133 37 H 6.907921 9.116529 4.071846 5.633649 8.111516 38 H 8.093463 10.325567 5.833746 3.490123 9.132560 39 H 6.614077 8.664839 4.888201 3.492588 7.469723 40 H 5.108769 7.194946 2.520197 5.646024 6.196323 41 H 4.187995 4.537493 4.923208 10.699308 4.577854 42 H 7.122989 6.232868 8.277094 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759492 9.211190 3.746533 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468439 10.538479 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368305 8.960322 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374805 6.405188 6.524093 6.142544 6.763528 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360672 6.825202 6.589767 6.593713 6.867655 25 C 7.383527 5.626587 5.334350 5.232068 5.558024 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871528 4.948571 5.669219 37 H 8.621340 6.561114 6.817603 6.309314 7.040846 38 H 10.093659 8.347072 8.552879 8.271608 8.857403 39 H 8.606971 7.280588 6.930194 7.069575 7.210346 40 H 6.829413 5.136022 4.615316 4.607078 4.786764 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935457 7.048819 8.888706 7.142674 33 H 5.722139 7.618951 7.213452 11.283110 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874840 6.123339 45 H 2.552588 3.919488 3.531079 8.120778 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049410 28 C 10.079061 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180202 9.137470 7.875343 32 H 7.923967 8.372040 8.095479 7.325244 6.817656 33 H 9.097275 10.060757 10.115150 9.208481 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213621 12.314746 11.265671 10.002675 44 H 7.090141 8.247349 8.556996 7.778495 6.542493 45 H 5.418989 6.518326 6.813467 6.092264 4.902044 46 H 6.434169 7.420875 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085246 7.122454 5.811280 48 H 7.826410 8.928561 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608467 6.429623 7.194197 7.206743 33 H 3.141597 3.656997 4.065581 4.061801 3.593026 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336208 9.142073 10.511759 11.159758 10.518169 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137897 8.171044 9.453988 10.588997 10.571222 40 H 5.884071 6.111607 7.450816 8.461098 8.304411 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739706 8.543074 5.218980 5.204583 37 H 9.141236 8.386676 9.278457 5.635000 6.814611 38 H 11.036375 9.131557 10.904454 7.023340 8.939192 39 H 9.432237 7.372458 9.479955 5.012390 8.078925 40 H 7.115646 6.447252 7.558677 2.743528 5.623995 41 H 3.368800 5.267273 4.217337 3.169807 4.519809 42 H 3.389592 7.975386 4.828808 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871547 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087212 7.322792 5.421513 42 H 11.087156 12.242924 13.917222 11.564559 9.479907 43 H 9.721110 11.165597 13.133866 11.535422 9.225514 44 H 6.026056 7.104802 9.056860 8.291865 6.097309 45 H 4.824825 5.524768 7.339113 6.661958 4.586997 46 H 5.804357 6.869488 8.445815 6.372180 4.036741 47 H 5.371368 6.958484 8.858192 7.542243 5.155837 48 H 6.700588 8.106203 9.917878 8.081842 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830657746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000029 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2658 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000026 0.000000248 -0.000000063 2 9 0.000000265 0.000000812 0.000000495 3 9 -0.000000019 0.000000740 0.000000112 4 8 -0.000000066 0.000000076 0.000000039 5 7 0.000000507 -0.000000114 0.000000414 6 7 0.000000261 -0.000000254 0.000000507 7 7 0.000000550 -0.000000223 0.000000661 8 7 -0.000000103 -0.000000017 -0.000000218 9 7 -0.000000404 -0.000001721 -0.000000849 10 6 0.000000451 -0.000000407 0.000000533 11 6 0.000000427 0.000000195 0.000000665 12 6 0.000000186 0.000000146 0.000000387 13 6 0.000000018 0.000000176 0.000000142 14 6 -0.000000040 0.000000461 0.000000029 15 6 -0.000000247 0.000000605 -0.000000248 16 6 -0.000000102 0.000000172 -0.000000058 17 6 -0.000000163 -0.000000153 -0.000000100 18 6 -0.000000133 -0.000000252 -0.000000387 19 6 -0.000000626 -0.000001268 -0.000000999 20 6 -0.000000189 -0.000000581 -0.000000417 21 6 -0.000000155 -0.000000838 -0.000000236 22 6 -0.000000146 -0.000001143 -0.000000559 23 6 -0.000000216 -0.000001218 -0.000000619 24 6 -0.000000339 -0.000000939 -0.000000430 25 6 -0.000000208 -0.000000662 -0.000000514 26 6 0.000000071 0.000000560 0.000000208 27 6 -0.000000010 0.000000548 0.000000154 28 6 0.000000099 0.000000747 0.000000177 29 6 0.000000122 0.000001010 0.000000368 30 6 0.000000193 0.000001030 0.000000480 31 6 0.000000226 0.000000755 0.000000417 32 1 0.000000470 -0.000000624 0.000000544 33 1 0.000000522 0.000000280 0.000000742 34 1 -0.000000080 0.000000003 -0.000000213 35 1 0.000000041 0.000000586 0.000000146 36 1 -0.000000167 -0.000000232 -0.000000168 37 1 -0.000000160 -0.000000766 -0.000000293 38 1 -0.000000257 -0.000001263 -0.000000565 39 1 -0.000000442 -0.000000942 -0.000000750 40 1 -0.000000299 -0.000000452 -0.000000504 41 1 -0.000000051 0.000000345 -0.000000013 42 1 0.000000161 0.000001187 0.000000414 43 1 0.000000287 0.000001210 0.000000592 44 1 0.000000345 0.000000301 0.000000528 45 1 0.000000252 -0.000000066 0.000000277 46 1 -0.000000327 0.000000447 -0.000000357 47 1 -0.000000307 0.000000702 -0.000000311 48 1 -0.000000225 0.000000789 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001721 RMS 0.000000510 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 0.000000044 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= 7.55D-11 DEPred=-9.26D-12 R=-8.15D+00 Trust test=-8.15D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.69682709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 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0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12632 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.370018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975545 6.693358 2 9 0 -1.999297 10.813152 2.800566 3 9 0 2.382591 9.366897 -0.039973 4 8 0 1.081471 8.427453 4.474816 5 7 0 1.112734 11.201112 5.092204 6 7 0 2.117569 10.929031 5.949319 7 7 0 2.699245 12.613260 4.557532 8 7 0 -0.488849 7.381095 6.490154 9 7 0 3.764181 4.213626 11.972954 10 6 0 3.042223 11.800595 5.588995 11 6 0 1.476803 12.202157 4.271304 12 6 0 -0.110675 10.433592 5.114459 13 6 0 -0.055620 9.193683 4.182002 14 6 0 -1.352211 8.341267 4.377544 15 6 0 -1.363542 7.116948 3.455199 16 6 0 -1.474793 7.893222 5.807164 17 6 0 -2.183719 7.277529 8.049450 18 6 0 -0.864189 7.032605 7.768895 19 6 0 2.979996 4.694072 11.262081 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.115001 6.362592 10.059539 22 6 0 0.815600 5.789106 10.909365 23 6 0 2.015264 5.284079 10.388634 24 6 0 2.268900 5.361937 9.013076 25 6 0 1.328609 5.934770 8.171812 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182919 9.292702 1.975275 28 6 0 1.296061 9.724342 0.662982 29 6 0 0.330571 10.509344 0.053105 30 6 0 -0.787962 10.870524 0.796541 31 6 0 -0.899102 10.438700 2.107755 32 1 0 3.996886 11.854831 6.095010 33 1 0 0.828095 12.596878 3.501689 34 1 0 0.904309 7.985735 5.327962 35 1 0 -2.211720 8.974577 4.140780 36 1 0 -2.733752 7.069977 8.956137 37 1 0 -1.028809 6.769963 10.479509 38 1 0 0.624062 5.736976 11.975676 39 1 0 3.197539 4.971276 8.610951 40 1 0 1.519706 5.989017 7.105932 41 1 0 1.957298 8.680197 2.419937 42 1 0 0.453403 10.828068 -0.975823 43 1 0 -1.576001 11.482662 0.371975 44 1 0 -0.940585 11.085171 4.835911 45 1 0 -0.253853 10.109024 6.146632 46 1 0 -0.481169 6.499094 3.637258 47 1 0 -2.256680 6.513203 3.635055 48 1 0 -1.363561 7.424955 2.406756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439571 3.884180 5.596081 2.841713 0.000000 6 N 5.924568 5.184270 6.195331 3.083108 1.348469 7 N 7.625231 5.329504 5.637038 4.488320 2.190217 8 N 2.553774 5.260564 7.404805 2.760862 4.371712 9 N 9.343263 12.684799 13.144406 9.009736 10.158733 10 C 7.206045 5.845280 6.167924 4.057589 2.080651 11 C 6.591860 4.021898 5.238918 3.800802 1.344810 12 C 4.083775 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712788 3.807185 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260118 17 C 1.713265 6.331305 9.521313 4.976123 5.916621 18 C 2.540814 6.345495 8.773193 4.072119 5.333793 19 C 8.183772 11.568654 12.244534 7.975557 9.159456 20 C 3.979954 7.629232 9.471603 4.749110 6.043880 21 C 4.695788 8.720708 10.828848 6.073247 7.042232 22 C 6.069737 9.945718 11.625147 6.959525 7.950941 23 C 6.759702 10.211079 11.205364 6.762101 7.992372 24 C 6.292600 9.302071 9.900017 5.603854 7.127827 25 C 4.977785 7.982722 8.962354 4.465683 6.104502 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655434 28 C 7.587693 4.076046 1.342557 4.032127 4.672523 29 C 7.833789 3.615124 2.350454 4.944658 5.146148 30 C 6.920197 2.342378 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991423 6.920452 6.814234 4.782426 3.122707 33 H 6.776767 3.415756 5.039108 4.288972 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601075 6.039943 6.840447 37 H 4.419717 8.732434 11.359631 6.576998 7.296873 38 H 6.766780 10.808895 12.674564 7.981904 8.802146 39 H 7.118228 9.741417 9.737768 5.790555 7.452440 40 H 4.921529 7.361510 7.951012 3.613972 5.602380 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115131 43 H 7.361162 2.554501 4.507395 5.764526 5.439589 44 H 4.149058 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649286 5.472425 2.619525 5.173622 47 H 3.462972 4.387731 6.570558 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424524 0.000000 9 N 9.170178 11.255062 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941743 0.000000 11 C 2.201628 1.321097 5.659480 11.329790 2.085211 12 C 2.430539 3.599551 3.369465 10.037003 3.469098 13 C 3.295086 4.407245 2.966601 10.004537 4.286286 14 C 4.605038 5.890383 2.475974 10.045155 5.722378 15 C 5.733302 6.923209 3.169513 10.357363 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020390 8.031615 2.305366 7.756217 7.336377 18 C 5.232960 7.358982 1.377499 6.858758 6.538022 19 C 8.236743 10.379949 6.482613 1.162374 9.093429 20 C 5.620834 7.858188 2.461103 5.390008 6.842567 21 C 6.536868 8.789932 3.730632 4.829830 7.715290 22 C 7.260579 9.511202 4.874981 3.508203 8.330797 23 C 7.182163 9.390765 5.085883 2.591264 8.158196 24 C 6.356260 8.521663 4.248213 3.509325 7.333394 25 C 5.523095 7.716468 2.867575 4.831462 6.634404 26 C 4.024352 4.365368 4.423074 11.339434 4.652809 27 C 4.398201 4.471398 5.180075 11.507107 4.775511 28 C 5.483750 5.047999 6.529367 12.820884 5.623657 29 C 6.175341 5.506990 7.203678 13.910734 6.298132 30 C 5.915797 5.416899 6.684520 13.782180 6.205075 31 C 4.909007 4.866027 5.359354 12.562639 5.432111 32 H 2.100039 2.150098 6.347619 9.643256 1.081838 33 H 3.230380 2.148552 6.153833 12.274439 3.145358 34 H 3.243621 5.022882 1.912372 8.158651 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921500 3.349247 7.712526 8.190133 37 H 6.907978 9.116596 4.071854 5.633647 8.111577 38 H 8.093514 10.325624 5.833751 3.490122 9.132615 39 H 6.614036 8.664781 4.888197 3.492589 7.469668 40 H 5.108711 7.194876 2.520190 5.646024 6.196256 41 H 4.188016 4.537486 4.923207 10.699309 4.577867 42 H 7.123008 6.232875 8.277093 14.912508 7.123527 43 H 6.712357 6.088914 7.445594 14.694868 6.974695 44 H 3.258276 3.957387 4.081760 10.967695 4.116032 45 H 2.516940 4.185358 2.759497 9.211207 3.746530 46 H 5.632354 6.953054 2.986135 9.629652 6.658038 47 H 6.632452 7.913460 3.468437 10.538471 7.736457 48 H 6.078369 6.931864 4.176264 11.318945 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205953 4.782511 4.812234 3.912267 4.669648 18 C 6.666157 4.379558 4.264954 3.667700 4.343321 19 C 10.368313 8.960335 8.921266 8.914422 9.256568 20 C 7.381185 5.359486 5.277401 4.930074 5.474196 21 C 8.374845 6.405223 6.524112 6.142549 6.763520 22 C 9.253554 7.483994 7.589965 7.340137 7.878858 23 C 9.250485 7.671638 7.622062 7.537871 7.927689 24 C 8.360647 6.825194 6.589760 6.593710 6.867656 25 C 7.383499 5.626575 5.334340 5.232065 5.558027 26 C 3.298773 2.514298 1.523581 2.534666 2.995183 27 C 3.717935 3.581828 2.532475 3.619808 3.661768 28 C 4.380893 4.722033 3.806855 4.766992 4.654940 29 C 4.687500 5.081116 4.350621 5.121824 5.094371 30 C 4.356188 4.392498 3.848307 4.420305 4.635633 31 C 3.665466 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581273 4.861181 5.902124 34 H 4.384345 2.658530 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125005 5.740464 5.871531 4.948570 5.669214 37 H 8.621406 6.561167 6.817632 6.309324 7.040836 38 H 10.093715 8.347115 8.552902 8.271614 8.857393 39 H 8.606923 7.280566 6.930177 7.069569 7.210350 40 H 6.829353 5.135986 4.615289 4.607070 4.786773 41 H 4.007821 3.822480 2.724038 3.860045 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058685 43 H 5.004203 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812214 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063051 4.218965 2.781842 2.168026 1.092461 47 H 6.834318 4.707806 3.511238 2.170524 1.092955 48 H 5.862240 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227530 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719593 3.026080 2.501450 3.716056 1.402290 22 C 5.975421 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540804 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750406 10.284736 6.757690 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213551 7.959218 12.722956 9.089302 31 C 4.527306 6.851786 6.606906 11.482589 7.761154 32 H 6.761396 7.935452 7.048816 8.888710 7.142673 33 H 5.722140 7.618965 7.213460 11.283117 8.076528 34 H 2.428645 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737998 2.728280 4.581731 2.162464 38 H 6.863318 5.066773 4.646563 2.673442 3.406810 39 H 6.183015 5.881498 4.632037 2.674445 3.407197 40 H 3.778865 4.033094 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752877 6.897267 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661646 13.617507 9.866470 44 H 3.378942 5.135207 5.003151 9.874855 6.123353 45 H 2.552589 3.919497 3.531090 8.120794 4.475397 46 H 2.763942 4.792919 4.183511 8.565962 5.078974 47 H 2.689583 4.480669 4.392885 9.428868 5.578468 48 H 3.434301 5.703892 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400911 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031574 9.072286 9.025013 7.915825 6.705345 27 C 8.696290 9.603544 9.356627 8.133936 7.049397 28 C 10.079074 10.986596 10.715479 9.471064 8.410971 29 C 10.840793 11.847965 11.703194 10.513515 9.372097 30 C 10.323636 11.430723 11.448785 10.353762 9.123385 31 C 8.969968 10.100854 10.180206 9.137462 7.875333 32 H 7.924001 8.372074 8.095481 7.325211 6.817619 33 H 9.097316 10.060795 10.115158 9.208457 8.151334 34 H 5.105037 5.998759 5.843250 4.725092 3.531851 35 H 6.800765 8.070045 8.397788 7.540981 6.166326 36 H 2.928438 4.248956 5.272061 5.286508 4.290296 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247983 9.040590 8.662396 7.387654 6.404427 42 H 11.918169 12.914333 12.740726 11.530512 10.411031 43 H 11.054345 12.213637 12.314750 11.265663 10.002666 44 H 7.090178 8.247383 8.557011 7.778490 6.542485 45 H 5.419028 6.518362 6.813484 6.092258 4.902033 46 H 6.434159 7.420864 7.299967 6.144545 4.914869 47 H 6.773733 7.929615 8.085238 7.122457 5.811286 48 H 7.826404 8.928555 8.928056 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623598 5.608487 6.429648 7.194221 7.206761 33 H 3.141579 3.656968 4.065552 4.061780 3.593015 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336235 9.142098 10.511783 11.159784 10.518198 38 H 10.051653 10.628430 12.013647 12.845595 12.382252 39 H 8.137878 8.171023 9.453966 10.588977 10.571204 40 H 5.884045 6.111579 7.450790 8.461073 8.304387 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486749 5.711448 6.134564 5.430343 46 H 3.321327 3.651797 4.733612 5.439409 5.222374 47 H 4.004458 4.723487 5.636186 5.957632 5.403753 48 H 2.662977 3.187352 3.924476 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471037 0.000000 33 H 3.095802 4.161392 0.000000 34 H 4.431598 5.012215 4.960214 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849495 8.739700 8.543091 5.218980 5.204583 37 H 9.141265 8.386735 9.278525 5.635023 6.814624 38 H 11.036399 9.131611 10.904510 7.023358 8.939201 39 H 9.432219 7.372398 9.479907 5.012374 8.078919 40 H 7.115622 6.447182 7.558619 2.743496 5.623987 41 H 3.368800 5.267293 4.217307 3.169806 4.519809 42 H 3.389592 7.975412 4.828788 6.929638 6.059532 43 H 2.135646 7.996793 4.100763 6.553033 4.571490 44 H 2.804011 5.153283 2.682095 3.640364 2.560000 45 H 4.103360 4.595572 3.788899 2.553412 3.023848 46 H 4.246709 7.401178 6.238230 2.643507 3.062083 47 H 4.425516 8.584373 6.822370 3.876356 2.513193 48 H 3.063949 7.871557 5.722851 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305972 0.000000 38 H 4.708441 2.457144 0.000000 39 H 6.301104 4.958709 4.304702 0.000000 40 H 4.762734 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804688 10.087230 7.322769 5.421483 42 H 11.087156 12.242949 13.917243 11.564538 9.479882 43 H 9.721112 11.165626 13.133890 11.535405 9.225493 44 H 6.026068 7.104858 9.056906 8.291846 6.097279 45 H 4.824834 5.524827 7.339161 6.661939 4.586962 46 H 5.804353 6.869475 8.445802 6.372185 4.036754 47 H 5.371360 6.958459 8.858169 7.542253 5.155856 48 H 6.700584 8.106197 9.917870 8.081844 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057778 4.762345 4.402297 47 H 4.891829 6.871885 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828250653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000036 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2551 547. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000139 0.000000178 0.000000041 2 9 0.000000227 0.000000821 0.000000469 3 9 -0.000000007 0.000000750 0.000000100 4 8 -0.000000000 0.000000074 -0.000000143 5 7 0.000000132 0.000000049 0.000000541 6 7 0.000000483 -0.000000441 0.000000318 7 7 0.000000513 -0.000000105 0.000000778 8 7 -0.000000165 -0.000000125 -0.000000213 9 7 -0.000000452 -0.000001650 -0.000000911 10 6 0.000000444 -0.000000360 0.000000536 11 6 0.000000567 -0.000000062 0.000000653 12 6 0.000000332 0.000000079 0.000000347 13 6 0.000000095 0.000000440 0.000000136 14 6 -0.000000049 0.000000419 -0.000000026 15 6 -0.000000238 0.000000596 -0.000000192 16 6 0.000000001 0.000000172 -0.000000090 17 6 -0.000000069 -0.000000105 -0.000000282 18 6 -0.000000212 -0.000000291 -0.000000060 19 6 -0.000000227 -0.000001581 -0.000000629 20 6 -0.000000231 -0.000000557 -0.000000340 21 6 -0.000000225 -0.000000758 -0.000000536 22 6 -0.000000280 -0.000001045 -0.000000512 23 6 -0.000000401 -0.000001102 -0.000000603 24 6 -0.000000372 -0.000000916 -0.000000798 25 6 -0.000000330 -0.000000640 -0.000000510 26 6 0.000000112 0.000000531 0.000000232 27 6 0.000000068 0.000000513 0.000000085 28 6 -0.000000019 0.000000782 0.000000239 29 6 0.000000168 0.000001008 0.000000371 30 6 0.000000243 0.000001011 0.000000436 31 6 0.000000133 0.000000841 0.000000354 32 1 0.000000467 -0.000000616 0.000000524 33 1 0.000000488 0.000000317 0.000000744 34 1 -0.000000072 -0.000000112 0.000000006 35 1 0.000000014 0.000000608 0.000000146 36 1 -0.000000048 -0.000000231 -0.000000223 37 1 -0.000000086 -0.000000729 -0.000000300 38 1 -0.000000205 -0.000001242 -0.000000499 39 1 -0.000000390 -0.000001008 -0.000000717 40 1 -0.000000325 -0.000000478 -0.000000504 41 1 -0.000000052 0.000000346 -0.000000004 42 1 0.000000163 0.000001179 0.000000443 43 1 0.000000277 0.000001211 0.000000607 44 1 0.000000326 0.000000284 0.000000468 45 1 0.000000209 -0.000000018 0.000000354 46 1 -0.000000315 0.000000460 -0.000000357 47 1 -0.000000334 0.000000687 -0.000000314 48 1 -0.000000220 0.000000817 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001650 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000042 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= -3.87D-11 DEPred=-1.37D-11 R= 2.82D+00 Trust test= 2.82D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.61883308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00001 0.00001 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11044 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.363541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975533 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117576 10.929014 5.949308 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764184 4.213641 11.972958 10 6 0 3.042221 11.800589 5.588989 11 6 0 1.476785 12.202166 4.271322 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116942 3.455190 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183721 7.277521 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694083 11.262084 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362633 10.059541 22 6 0 0.815617 5.789151 10.909369 23 6 0 2.015264 5.284086 10.388635 24 6 0 2.268882 5.361903 9.013071 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053112 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996890 11.854821 6.094994 33 1 0 0.828066 12.596899 3.501722 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733753 7.069968 8.956131 37 1 0 -1.028777 6.770036 10.479513 38 1 0 0.624094 5.737055 11.975685 39 1 0 3.197508 4.971212 8.610944 40 1 0 1.519674 5.988948 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940588 11.085158 4.835918 45 1 0 -0.253853 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635041 48 1 0 -1.363554 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924575 5.184267 6.195306 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144405 9.009732 10.158720 10 C 7.206050 5.845273 6.167903 4.057590 2.080651 11 C 6.591855 4.021893 5.238929 3.800817 1.344810 12 C 4.083772 3.010826 5.824291 2.419701 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345491 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244534 7.975553 9.159443 20 C 3.979953 7.629227 9.471604 4.749107 6.043870 21 C 4.695788 8.720689 10.828837 6.073232 7.042193 22 C 6.069738 9.945700 11.625137 6.959511 7.950905 23 C 6.759702 10.211072 11.205364 6.762098 7.992360 24 C 6.292598 9.302077 9.900029 5.603863 7.127843 25 C 4.977783 7.982730 8.962367 4.465696 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991431 6.920445 6.814204 4.782423 3.122707 33 H 6.776755 3.415751 5.039141 4.288994 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840440 37 H 4.419719 8.732403 11.359610 6.576973 7.296812 38 H 6.766781 10.808870 12.674547 7.981884 8.802094 39 H 7.118225 9.741431 9.737790 5.790574 7.452475 40 H 4.921525 7.361530 7.951039 3.614003 5.602431 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469747 4.877633 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170164 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941734 0.000000 11 C 2.201628 1.321097 5.659481 11.329781 2.085210 12 C 2.430540 3.599550 3.369459 10.036988 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045154 5.722378 15 C 5.733295 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031611 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236731 10.379943 6.482612 1.162374 9.093421 20 C 5.620829 7.858184 2.461103 5.390008 6.842564 21 C 6.536832 8.789893 3.730628 4.829831 7.715254 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182152 9.390760 5.085882 2.591265 8.158189 24 C 6.356278 8.521693 4.248215 3.509325 7.333421 25 C 5.523119 7.716502 2.867578 4.831462 6.634436 26 C 4.024338 4.365368 4.423073 11.339429 4.652799 27 C 4.398180 4.471400 5.180076 11.507104 4.775496 28 C 5.483728 5.047998 6.529368 12.820882 5.623638 29 C 6.175323 5.506984 7.203679 13.910731 6.298113 30 C 5.915783 5.416890 6.684519 13.782175 6.205060 31 C 4.908996 4.866021 5.359353 12.562633 5.432100 32 H 2.100039 2.150098 6.347623 9.643249 1.081838 33 H 3.230380 2.148552 6.153834 12.274430 3.145358 34 H 3.243614 5.022892 1.912373 8.158646 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907922 9.116530 4.071846 5.633649 8.111517 38 H 8.093463 10.325567 5.833746 3.490123 9.132561 39 H 6.614074 8.664837 4.888201 3.492588 7.469720 40 H 5.108766 7.194943 2.520197 5.646024 6.196321 41 H 4.187994 4.537493 4.923208 10.699307 4.577854 42 H 7.122988 6.232868 8.277094 14.912505 7.123506 43 H 6.712346 6.088903 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746534 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538480 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343324 19 C 10.368304 8.960320 8.921260 8.914421 9.256573 20 C 7.381178 5.359473 5.277396 4.930074 5.474200 21 C 8.374805 6.405187 6.524093 6.142544 6.763529 22 C 9.253517 7.483962 7.589948 7.340133 7.878866 23 C 9.250476 7.671623 7.622057 7.537870 7.927694 24 C 8.360670 6.825200 6.589767 6.593713 6.867655 25 C 7.383526 5.626586 5.334349 5.232068 5.558025 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384356 2.658529 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871528 4.948571 5.669219 37 H 8.621340 6.561115 6.817603 6.309314 7.040846 38 H 10.093659 8.347071 8.552879 8.271608 8.857404 39 H 8.606969 7.280586 6.930193 7.069575 7.210347 40 H 6.829412 5.136020 4.615315 4.607077 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172761 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942049 3.762361 2.451474 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761401 7.935458 7.048819 8.888704 7.142673 33 H 5.722140 7.618951 7.213452 11.283109 8.076519 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752876 6.897267 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617501 9.866466 44 H 3.378936 5.135195 5.003139 9.874839 6.123339 45 H 2.552589 3.919489 3.531079 8.120777 4.475382 46 H 2.763942 4.792923 4.183515 8.565968 5.078979 47 H 2.689585 4.480677 4.392892 9.428876 5.578476 48 H 3.434301 5.703896 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915833 6.705355 27 C 8.696276 9.603531 9.356625 8.133946 7.049409 28 C 10.079061 10.986583 10.715478 9.471075 8.410984 29 C 10.840778 11.847951 11.703191 10.513524 9.372108 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180201 9.137469 7.875342 32 H 7.923968 8.372040 8.095477 7.325242 6.817654 33 H 9.097275 10.060757 10.115149 9.208479 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166329 36 H 2.928444 4.248960 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040578 8.662395 7.387665 6.404440 42 H 11.918155 12.914320 12.740724 11.530522 10.411042 43 H 11.054327 12.213621 12.314745 11.265670 10.002675 44 H 7.090141 8.247349 8.556995 7.778494 6.542492 45 H 5.418989 6.518325 6.813467 6.092262 4.902043 46 H 6.434170 7.420875 7.299973 6.144544 4.914867 47 H 6.773752 7.929633 8.085247 7.122455 5.811282 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429622 7.194196 7.206742 33 H 3.141598 3.656998 4.065582 4.061802 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336208 9.142074 10.511759 11.159759 10.518170 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137896 8.171043 9.453987 10.588997 10.571222 40 H 5.884070 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430345 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739707 8.543074 5.218980 5.204583 37 H 9.141236 8.386678 9.278457 5.635001 6.814611 38 H 11.036375 9.131557 10.904454 7.023340 8.939192 39 H 9.432236 7.372455 9.479953 5.012389 8.078925 40 H 7.115645 6.447250 7.558676 2.743527 5.623995 41 H 3.368800 5.267272 4.217338 3.169807 4.519809 42 H 3.389592 7.975384 4.828809 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401172 6.238248 2.643507 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722866 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087212 7.322791 5.421512 42 H 11.087156 12.242924 13.917222 11.564558 9.479906 43 H 9.721110 11.165598 13.133866 11.535422 9.225514 44 H 6.026056 7.104803 9.056860 8.291864 6.097307 45 H 4.824826 5.524769 7.339113 6.661957 4.586995 46 H 5.804357 6.869488 8.445816 6.372181 4.036742 47 H 5.371368 6.958484 8.858192 7.542245 5.155838 48 H 6.700588 8.106203 9.917878 8.081843 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830838453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000037 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2964. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2653 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1350 735. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000012 0.000000291 -0.000000140 2 9 0.000000286 0.000000808 0.000000483 3 9 0.000000008 0.000000732 0.000000090 4 8 -0.000000111 0.000000061 0.000000118 5 7 0.000000652 -0.000000163 0.000000504 6 7 0.000000143 -0.000000173 0.000000393 7 7 0.000000667 -0.000000132 0.000000618 8 7 -0.000000303 0.000000064 -0.000000286 9 7 -0.000000495 -0.000001669 -0.000000930 10 6 0.000000430 -0.000000503 0.000000615 11 6 0.000000260 0.000000123 0.000000680 12 6 0.000000191 0.000000187 0.000000408 13 6 -0.000000005 0.000000155 0.000000092 14 6 -0.000000087 0.000000466 0.000000095 15 6 -0.000000239 0.000000618 -0.000000249 16 6 0.000000106 0.000000095 0.000000032 17 6 -0.000000213 -0.000000172 -0.000000005 18 6 0.000000047 -0.000000237 -0.000000568 19 6 -0.000000300 -0.000001461 -0.000000701 20 6 -0.000000178 -0.000000603 -0.000000407 21 6 -0.000000174 -0.000000828 -0.000000244 22 6 -0.000000299 -0.000001082 -0.000000500 23 6 -0.000000325 -0.000001151 -0.000000748 24 6 -0.000000330 -0.000000915 -0.000000593 25 6 -0.000000251 -0.000000634 -0.000000541 26 6 0.000000075 0.000000570 0.000000173 27 6 -0.000000089 0.000000570 0.000000219 28 6 0.000000126 0.000000725 0.000000201 29 6 0.000000112 0.000001028 0.000000332 30 6 0.000000141 0.000001042 0.000000528 31 6 0.000000297 0.000000696 0.000000461 32 1 0.000000490 -0.000000611 0.000000541 33 1 0.000000531 0.000000296 0.000000730 34 1 -0.000000053 0.000000030 -0.000000274 35 1 0.000000061 0.000000568 0.000000142 36 1 -0.000000208 -0.000000245 -0.000000121 37 1 -0.000000159 -0.000000770 -0.000000287 38 1 -0.000000243 -0.000001275 -0.000000526 39 1 -0.000000408 -0.000000961 -0.000000739 40 1 -0.000000297 -0.000000458 -0.000000474 41 1 -0.000000049 0.000000350 -0.000000029 42 1 0.000000165 0.000001192 0.000000396 43 1 0.000000286 0.000001215 0.000000580 44 1 0.000000364 0.000000290 0.000000547 45 1 0.000000259 -0.000000052 0.000000231 46 1 -0.000000344 0.000000449 -0.000000367 47 1 -0.000000299 0.000000700 -0.000000319 48 1 -0.000000227 0.000000775 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000513 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 0.000000052 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.36D-11 DEPred=-1.36D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.50993421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.578855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693358 2 9 0 -1.999297 10.813153 2.800566 3 9 0 2.382590 9.366896 -0.039974 4 8 0 1.081470 8.427453 4.474815 5 7 0 1.112735 11.201111 5.092204 6 7 0 2.117569 10.929030 5.949321 7 7 0 2.699248 12.613257 4.557533 8 7 0 -0.488849 7.381096 6.490154 9 7 0 3.764182 4.213628 11.972954 10 6 0 3.042224 11.800592 5.588997 11 6 0 1.476805 12.202155 4.271304 12 6 0 -0.110675 10.433593 5.114459 13 6 0 -0.055621 9.193683 4.182002 14 6 0 -1.352212 8.341268 4.377544 15 6 0 -1.363544 7.116949 3.455199 16 6 0 -1.474793 7.893222 5.807164 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032605 7.768894 19 6 0 2.979997 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.115002 6.362589 10.059538 22 6 0 0.815599 5.789104 10.909364 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268902 5.361942 9.013077 25 6 0 1.328611 5.934774 8.171812 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182918 9.292702 1.975275 28 6 0 1.296060 9.724341 0.662982 29 6 0 0.330570 10.509343 0.053105 30 6 0 -0.787962 10.870524 0.796541 31 6 0 -0.899103 10.438700 2.107755 32 1 0 3.996886 11.854828 6.095013 33 1 0 0.828099 12.596877 3.501688 34 1 0 0.904309 7.985736 5.327962 35 1 0 -2.211721 8.974577 4.140780 36 1 0 -2.733752 7.069975 8.956136 37 1 0 -1.028811 6.769957 10.479508 38 1 0 0.624059 5.736972 11.975675 39 1 0 3.197542 4.971283 8.610952 40 1 0 1.519709 5.989023 7.105933 41 1 0 1.957297 8.680197 2.419937 42 1 0 0.453403 10.828067 -0.975823 43 1 0 -1.576001 11.482662 0.371974 44 1 0 -0.940584 11.085172 4.835910 45 1 0 -0.253853 10.109024 6.146632 46 1 0 -0.481171 6.499095 3.637257 47 1 0 -2.256682 6.513204 3.635055 48 1 0 -1.363563 7.424956 2.406756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912921 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439572 3.884181 5.596082 2.841712 0.000000 6 N 5.924568 5.184271 6.195333 3.083108 1.348469 7 N 7.625232 5.329506 5.637038 4.488318 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371710 9 N 9.343263 12.684799 13.144406 9.009737 10.158731 10 C 7.206046 5.845281 6.167926 4.057588 2.080651 11 C 6.591862 4.021900 5.238917 3.800800 1.344810 12 C 4.083777 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712787 3.807184 5.595714 2.955526 5.048973 16 C 1.735019 4.223829 7.158221 2.931730 4.260117 17 C 1.713265 6.331306 9.521313 4.976123 5.916622 18 C 2.540814 6.345495 8.773192 4.072118 5.333793 19 C 8.183773 11.568654 12.244535 7.975557 9.159454 20 C 3.979954 7.629232 9.471603 4.749110 6.043879 21 C 4.695787 8.720709 10.828848 6.073248 7.042233 22 C 6.069737 9.945719 11.625148 6.959526 7.950941 23 C 6.759703 10.211079 11.205364 6.762102 7.992371 24 C 6.292600 9.302071 9.900015 5.603853 7.127824 25 C 4.977785 7.982722 8.962352 4.465682 6.104498 26 C 5.259929 2.372855 3.623704 2.356658 3.012488 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672523 29 C 7.833790 3.615124 2.350454 4.944658 5.146149 30 C 6.920198 2.342378 3.607361 4.795110 4.708998 31 C 5.599938 1.353007 4.065834 3.683851 3.679089 32 H 7.991423 6.920454 6.814237 4.782425 3.122707 33 H 6.776769 3.415758 5.039106 4.288971 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230737 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241675 10.601075 6.039943 6.840448 37 H 4.419717 8.732436 11.359633 6.576999 7.296876 38 H 6.766779 10.808896 12.674565 7.981905 8.802147 39 H 7.118228 9.741416 9.737766 5.790553 7.452434 40 H 4.921529 7.361509 7.951010 3.613969 5.602374 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115132 43 H 7.361163 2.554501 4.507395 5.764526 5.439590 44 H 4.149061 2.310302 6.145747 3.358953 2.072498 45 H 3.492326 3.839079 6.765772 2.721349 2.042556 46 H 4.205333 4.649285 5.472425 2.619526 5.173622 47 H 3.462970 4.387731 6.570558 3.938630 5.954220 48 H 4.608685 3.469744 4.877630 3.355601 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424523 0.000000 9 N 9.170175 11.255058 7.627728 0.000000 10 C 1.320773 1.357193 5.728220 9.941738 0.000000 11 C 2.201628 1.321097 5.659479 11.329787 2.085211 12 C 2.430539 3.599551 3.369464 10.037003 3.469098 13 C 3.295087 4.407245 2.966601 10.004538 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733302 6.923209 3.169513 10.357365 6.774983 16 C 4.705465 6.423622 1.304161 8.888377 5.976502 17 C 6.020389 8.031616 2.305366 7.756217 7.336376 18 C 5.232958 7.358981 1.377499 6.858758 6.538021 19 C 8.236740 10.379945 6.482614 1.162374 9.093424 20 C 5.620832 7.858186 2.461103 5.390009 6.842564 21 C 6.536868 8.789932 3.730633 4.829831 7.715289 22 C 7.260578 9.511202 4.874981 3.508204 8.330796 23 C 7.182160 9.390761 5.085883 2.591265 8.158191 24 C 6.356255 8.521657 4.248213 3.509325 7.333387 25 C 5.523089 7.716462 2.867575 4.831462 6.634397 26 C 4.024353 4.365369 4.423074 11.339434 4.652810 27 C 4.398202 4.471398 5.180075 11.507107 4.775512 28 C 5.483752 5.048000 6.529367 12.820884 5.623658 29 C 6.175343 5.506992 7.203678 13.910735 6.298134 30 C 5.915799 5.416901 6.684520 13.782181 6.205077 31 C 4.909008 4.866029 5.359354 12.562639 5.432113 32 H 2.100039 2.150098 6.347616 9.643251 1.081838 33 H 3.230380 2.148553 6.153832 12.274437 3.145358 34 H 3.243619 5.022880 1.912372 8.158652 4.380862 35 H 5.082662 6.126278 3.320697 10.941709 6.139024 36 H 6.889743 8.921501 3.349247 7.712526 8.190132 37 H 6.907980 9.116598 4.071855 5.633648 8.111579 38 H 8.093515 10.325625 5.833751 3.490123 9.132615 39 H 6.614029 8.664772 4.888197 3.492589 7.469659 40 H 5.108703 7.194868 2.520190 5.646024 6.196247 41 H 4.188017 4.537485 4.923206 10.699309 4.577868 42 H 7.123009 6.232877 8.277093 14.912509 7.123529 43 H 6.712359 6.088916 7.445594 14.694868 6.974697 44 H 3.258276 3.957387 4.081760 10.967695 4.116032 45 H 2.516939 4.185358 2.759497 9.211207 3.746529 46 H 5.632354 6.953053 2.986135 9.629654 6.658038 47 H 6.632452 7.913460 3.468438 10.538473 7.736457 48 H 6.078370 6.931864 4.176265 11.318946 6.977378 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205954 4.782513 4.812234 3.912267 4.669647 18 C 6.666157 4.379558 4.264954 3.667700 4.343321 19 C 10.368310 8.960335 8.921266 8.914422 9.256570 20 C 7.381184 5.359486 5.277401 4.930074 5.474197 21 C 8.374845 6.405224 6.524113 6.142550 6.763520 22 C 9.253554 7.483996 7.589966 7.340138 7.878858 23 C 9.250483 7.671637 7.622063 7.537871 7.927690 24 C 8.360643 6.825193 6.589759 6.593711 6.867657 25 C 7.383495 5.626573 5.334339 5.232065 5.558028 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717934 3.581828 2.532475 3.619808 3.661768 28 C 4.380892 4.722032 3.806855 4.766992 4.654940 29 C 4.687501 5.081116 4.350621 5.121824 5.094370 30 C 4.356190 4.392498 3.848307 4.420305 4.635632 31 C 3.665468 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211921 6.626285 7.625636 33 H 1.081173 2.856943 3.581273 4.861181 5.902124 34 H 4.384344 2.658529 1.921932 2.474183 3.066788 35 H 4.903011 2.737000 2.167596 1.093569 2.154114 36 H 8.125006 5.740466 5.871531 4.948570 5.669214 37 H 8.621409 6.561170 6.817634 6.309325 7.040836 38 H 10.093716 8.347118 8.552903 8.271615 8.857393 39 H 8.606916 7.280563 6.930176 7.069570 7.210352 40 H 6.829346 5.135983 4.615287 4.607070 4.786776 41 H 4.007820 3.822480 2.724038 3.860045 3.813594 42 H 5.519766 6.129056 5.434472 6.172759 6.058685 43 H 5.004205 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731488 4.174654 46 H 6.063050 4.218965 2.781842 2.168027 1.092461 47 H 6.834318 4.707806 3.511238 2.170524 1.092955 48 H 5.862240 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719593 3.026080 2.501450 3.716056 1.402290 22 C 5.975421 4.403456 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798746 24 C 5.540805 4.942053 3.762361 2.451475 2.423657 25 C 4.157663 3.762237 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750406 10.284737 6.757690 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213552 7.959218 12.722956 9.089302 31 C 4.527306 6.851787 6.606906 11.482589 7.761154 32 H 6.761394 7.935451 7.048813 8.888705 7.142669 33 H 5.722141 7.618967 7.213460 11.283115 8.076528 34 H 2.428645 4.176597 3.161359 7.096288 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737997 2.728280 4.581731 2.162464 38 H 6.863318 5.066772 4.646563 2.673443 3.406810 39 H 6.183016 5.881499 4.632037 2.674446 3.407197 40 H 3.778865 4.033094 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774742 8.661646 13.617507 9.866470 44 H 3.378943 5.135209 5.003152 9.874856 6.123354 45 H 2.552589 3.919499 3.531091 8.120795 4.475398 46 H 2.763941 4.792918 4.183511 8.565964 5.078975 47 H 2.689583 4.480669 4.392885 9.428869 5.578469 48 H 3.434301 5.703892 5.399615 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031574 9.072286 9.025014 7.915824 6.705344 27 C 8.696290 9.603545 9.356627 8.133934 7.049396 28 C 10.079075 10.986596 10.715479 9.471063 8.410970 29 C 10.840794 11.847965 11.703194 10.513514 9.372096 30 C 10.323636 11.430723 11.448785 10.353761 9.123384 31 C 8.969969 10.100855 10.180206 9.137461 7.875332 32 H 7.924000 8.372071 8.095476 7.325203 6.817612 33 H 9.097317 10.060795 10.115156 9.208453 8.151331 34 H 5.105038 5.998759 5.843250 4.725091 3.531850 35 H 6.800765 8.070045 8.397788 7.540981 6.166326 36 H 2.928437 4.248956 5.272061 5.286509 4.290297 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247984 9.040590 8.662396 7.387652 6.404425 42 H 11.918170 12.914334 12.740726 11.530512 10.411030 43 H 11.054346 12.213638 12.314751 11.265662 10.002665 44 H 7.090181 8.247385 8.557012 7.778489 6.542484 45 H 5.419030 6.518363 6.813484 6.092257 4.902032 46 H 6.434159 7.420865 7.299969 6.144547 4.914871 47 H 6.773733 7.929616 8.085240 7.122460 5.811289 48 H 7.826404 8.928556 8.928057 7.816285 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623599 5.608489 6.429650 7.194224 7.206763 33 H 3.141578 3.656967 4.065550 4.061779 3.593016 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294930 8.307421 9.594867 10.024136 9.209195 37 H 8.336237 9.142099 10.511784 11.159786 10.518199 38 H 10.051655 10.628431 12.013648 12.845597 12.382254 39 H 8.137877 8.171021 9.453964 10.588975 10.571203 40 H 5.884043 6.111577 7.450788 8.461071 8.304386 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047947 45 H 3.459785 4.486749 5.711447 6.134564 5.430343 46 H 3.321327 3.651796 4.733611 5.439408 5.222373 47 H 4.004458 4.723487 5.636186 5.957631 5.403752 48 H 2.662977 3.187352 3.924476 4.233581 3.846563 31 32 33 34 35 31 C 0.000000 32 H 6.471039 0.000000 33 H 3.095803 4.161392 0.000000 34 H 4.431598 5.012213 4.960212 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849495 8.739699 8.543093 5.218980 5.204583 37 H 9.141267 8.386736 9.278528 5.635024 6.814624 38 H 11.036400 9.131611 10.904512 7.023359 8.939201 39 H 9.432218 7.372387 9.479902 5.012372 8.078919 40 H 7.115621 6.447172 7.558613 2.743494 5.623987 41 H 3.368800 5.267294 4.217304 3.169806 4.519809 42 H 3.389592 7.975415 4.828788 6.929638 6.059533 43 H 2.135646 7.996796 4.100765 6.553033 4.571491 44 H 2.804011 5.153282 2.682096 3.640364 2.560001 45 H 4.103359 4.595572 3.788899 2.553412 3.023848 46 H 4.246709 7.401178 6.238230 2.643509 3.062083 47 H 4.425516 8.584373 6.822370 3.876357 2.513193 48 H 3.063949 7.871558 5.722851 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305970 0.000000 38 H 4.708441 2.457144 0.000000 39 H 6.301105 4.958710 4.304702 0.000000 40 H 4.762735 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804689 10.087231 7.322768 5.421481 42 H 11.087157 12.242951 13.917245 11.564536 9.479881 43 H 9.721113 11.165628 13.133891 11.535404 9.225491 44 H 6.026071 7.104862 9.056909 8.291844 6.097276 45 H 4.824836 5.524830 7.339163 6.661936 4.586959 46 H 5.804352 6.869475 8.445803 6.372188 4.036757 47 H 5.371359 6.958458 8.858169 7.542257 5.155859 48 H 6.700583 8.106196 9.917870 8.081847 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982102 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394837 6.057778 4.762346 4.402298 47 H 4.891829 6.871885 5.983857 4.906838 4.821749 48 H 3.550199 5.130728 4.544276 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828241695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000037 -0.000003 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1634 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000166 0.000000065 2 9 0.000000217 0.000000823 0.000000476 3 9 -0.000000026 0.000000755 0.000000117 4 8 0.000000015 0.000000075 -0.000000170 5 7 0.000000121 0.000000094 0.000000509 6 7 0.000000491 -0.000000480 0.000000341 7 7 0.000000442 -0.000000114 0.000000756 8 7 -0.000000074 -0.000000196 -0.000000095 9 7 -0.000000397 -0.000001682 -0.000000863 10 6 0.000000467 -0.000000347 0.000000540 11 6 0.000000600 -0.000000063 0.000000650 12 6 0.000000349 0.000000079 0.000000333 13 6 0.000000125 0.000000442 0.000000165 14 6 -0.000000035 0.000000402 -0.000000055 15 6 -0.000000242 0.000000604 -0.000000191 16 6 -0.000000123 0.000000237 -0.000000167 17 6 0.000000009 -0.000000109 -0.000000314 18 6 -0.000000264 -0.000000312 0.000000044 19 6 -0.000000363 -0.000001500 -0.000000754 20 6 -0.000000251 -0.000000542 -0.000000357 21 6 -0.000000196 -0.000000760 -0.000000589 22 6 -0.000000232 -0.000001066 -0.000000525 23 6 -0.000000389 -0.000001108 -0.000000594 24 6 -0.000000370 -0.000000927 -0.000000743 25 6 -0.000000365 -0.000000634 -0.000000454 26 6 0.000000118 0.000000521 0.000000248 27 6 0.000000113 0.000000502 0.000000042 28 6 -0.000000035 0.000000798 0.000000221 29 6 0.000000179 0.000000995 0.000000390 30 6 0.000000262 0.000001008 0.000000418 31 6 0.000000081 0.000000880 0.000000322 32 1 0.000000465 -0.000000617 0.000000525 33 1 0.000000505 0.000000308 0.000000766 34 1 -0.000000090 -0.000000119 0.000000026 35 1 0.000000007 0.000000622 0.000000143 36 1 -0.000000027 -0.000000224 -0.000000266 37 1 -0.000000078 -0.000000730 -0.000000297 38 1 -0.000000199 -0.000001241 -0.000000514 39 1 -0.000000400 -0.000001006 -0.000000708 40 1 -0.000000315 -0.000000482 -0.000000520 41 1 -0.000000052 0.000000343 0.000000001 42 1 0.000000161 0.000001176 0.000000455 43 1 0.000000281 0.000001207 0.000000612 44 1 0.000000316 0.000000284 0.000000463 45 1 0.000000193 -0.000000029 0.000000383 46 1 -0.000000299 0.000000454 -0.000000352 47 1 -0.000000339 0.000000686 -0.000000310 48 1 -0.000000220 0.000000825 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000049 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= 1.41D-11 DEPred=-1.58D-11 R=-8.93D-01 Trust test=-8.93D-01 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.39043732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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=-1.629052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.975532 6.693350 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112730 11.201106 5.092210 6 7 0 2.117577 10.929013 5.949307 7 7 0 2.699228 12.613271 4.557545 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764184 4.213642 11.972959 10 6 0 3.042222 11.800588 5.588988 11 6 0 1.476784 12.202166 4.271323 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455190 16 6 0 -1.474795 7.893210 5.807157 17 6 0 -2.183721 7.277520 8.049443 18 6 0 -0.864190 7.032598 7.768890 19 6 0 2.979997 4.694084 11.262085 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362633 10.059541 22 6 0 0.815617 5.789152 10.909369 23 6 0 2.015264 5.284087 10.388636 24 6 0 2.268882 5.361903 9.013072 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509358 0.053112 30 6 0 -0.787958 10.870533 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996891 11.854820 6.094993 33 1 0 0.828065 12.596900 3.501723 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733753 7.069966 8.956131 37 1 0 -1.028777 6.770037 10.479513 38 1 0 0.624094 5.737056 11.975685 39 1 0 3.197508 4.971212 8.610945 40 1 0 1.519674 5.988948 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828087 -0.975815 43 1 0 -1.575996 11.482672 0.371982 44 1 0 -0.940588 11.085158 4.835918 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635041 48 1 0 -1.363555 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439571 3.884177 5.596077 2.841718 0.000000 6 N 5.924576 5.184267 6.195305 3.083099 1.348469 7 N 7.625230 5.329496 5.637039 4.488333 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371710 9 N 9.343262 12.684792 13.144406 9.009732 10.158719 10 C 7.206051 5.845273 6.167903 4.057590 2.080651 11 C 6.591855 4.021892 5.238930 3.800817 1.344810 12 C 4.083773 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159443 20 C 3.979953 7.629226 9.471604 4.749107 6.043870 21 C 4.695788 8.720688 10.828837 6.073232 7.042193 22 C 6.069738 9.945700 11.625137 6.959511 7.950904 23 C 6.759702 10.211072 11.205365 6.762098 7.992360 24 C 6.292598 9.302077 9.900029 5.603864 7.127843 25 C 4.977783 7.982730 8.962368 4.465696 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342558 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599937 1.353007 4.065834 3.683852 3.679085 32 H 7.991432 6.920445 6.814203 4.782422 3.122707 33 H 6.776756 3.415751 5.039142 4.288995 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732402 11.359610 6.576973 7.296812 38 H 6.766781 10.808870 12.674547 7.981884 8.802093 39 H 7.118225 9.741431 9.737791 5.790574 7.452475 40 H 4.921525 7.361531 7.951040 3.614003 5.602431 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149052 2.310303 6.145747 3.358953 2.072496 45 H 3.492325 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649287 5.472430 2.619522 5.173623 47 H 3.462975 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469746 4.877633 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424528 0.000000 9 N 9.170163 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941733 0.000000 11 C 2.201628 1.321097 5.659481 11.329780 2.085210 12 C 2.430540 3.599550 3.369459 10.036988 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357368 6.774980 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020393 8.031611 2.305366 7.756216 7.336379 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236730 10.379943 6.482613 1.162374 9.093421 20 C 5.620828 7.858184 2.461103 5.390008 6.842564 21 C 6.536832 8.789893 3.730628 4.829831 7.715253 22 C 7.260543 9.511165 4.874978 3.508204 8.330761 23 C 7.182151 9.390759 5.085882 2.591265 8.158189 24 C 6.356277 8.521693 4.248215 3.509325 7.333421 25 C 5.523118 7.716502 2.867578 4.831462 6.634435 26 C 4.024338 4.365369 4.423073 11.339429 4.652798 27 C 4.398180 4.471400 5.180076 11.507104 4.775496 28 C 5.483727 5.047998 6.529368 12.820882 5.623637 29 C 6.175322 5.506984 7.203679 13.910731 6.298113 30 C 5.915783 5.416890 6.684519 13.782175 6.205060 31 C 4.908996 4.866021 5.359353 12.562633 5.432100 32 H 2.100039 2.150098 6.347623 9.643248 1.081838 33 H 3.230380 2.148552 6.153834 12.274430 3.145358 34 H 3.243614 5.022892 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889749 8.921495 3.349247 7.712523 8.190135 37 H 6.907922 9.116529 4.071846 5.633649 8.111517 38 H 8.093463 10.325566 5.833746 3.490123 9.132560 39 H 6.614073 8.664837 4.888201 3.492588 7.469720 40 H 5.108765 7.194944 2.520197 5.646024 6.196321 41 H 4.187993 4.537493 4.923208 10.699308 4.577853 42 H 7.122987 6.232868 8.277094 14.912506 7.123506 43 H 6.712345 6.088902 7.445593 14.694862 6.974680 44 H 3.258280 3.957383 4.081752 10.967677 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746534 46 H 5.632344 6.953062 2.986137 9.629658 6.658035 47 H 6.632448 7.913464 3.468440 10.538481 7.736456 48 H 6.078358 6.931866 4.176265 11.318949 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782504 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343325 19 C 10.368303 8.960320 8.921260 8.914421 9.256574 20 C 7.381177 5.359473 5.277396 4.930074 5.474201 21 C 8.374804 6.405187 6.524093 6.142544 6.763529 22 C 9.253516 7.483961 7.589948 7.340133 7.878867 23 C 9.250476 7.671623 7.622057 7.537870 7.927694 24 C 8.360670 6.825200 6.589767 6.593713 6.867656 25 C 7.383526 5.626586 5.334350 5.232068 5.558026 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356188 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581286 4.861187 5.902137 34 H 4.384356 2.658528 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124995 5.740457 5.871529 4.948571 5.669219 37 H 8.621339 6.561114 6.817603 6.309314 7.040846 38 H 10.093658 8.347071 8.552878 8.271608 8.857404 39 H 8.606969 7.280586 6.930193 7.069575 7.210348 40 H 6.829412 5.136020 4.615315 4.607078 4.786766 41 H 4.007837 3.822479 2.724037 3.860047 3.813596 42 H 5.519768 6.129056 5.434472 6.172761 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722161 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761401 7.935459 7.048820 8.888704 7.142673 33 H 5.722140 7.618951 7.213452 11.283108 8.076519 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623496 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617501 9.866466 44 H 3.378937 5.135195 5.003139 9.874838 6.123338 45 H 2.552589 3.919489 3.531079 8.120777 4.475382 46 H 2.763942 4.792923 4.183515 8.565969 5.078980 47 H 2.689585 4.480676 4.392892 9.428877 5.578476 48 H 3.434301 5.703896 5.399618 10.234310 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915833 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049410 28 C 10.079061 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180201 9.137470 7.875342 32 H 7.923968 8.372040 8.095477 7.325241 6.817654 33 H 9.097274 10.060756 10.115149 9.208479 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248959 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213620 12.314745 11.265670 10.002675 44 H 7.090141 8.247348 8.556994 7.778493 6.542492 45 H 5.418988 6.518325 6.813466 6.092262 4.902043 46 H 6.434170 7.420876 7.299974 6.144545 4.914868 47 H 6.773752 7.929633 8.085247 7.122456 5.811282 48 H 7.826410 8.928562 8.928060 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608465 6.429621 7.194196 7.206741 33 H 3.141599 3.656999 4.065583 4.061803 3.593028 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336208 9.142073 10.511759 11.159758 10.518169 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137897 8.171044 9.453988 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461098 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222377 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739708 8.543074 5.218980 5.204584 37 H 9.141236 8.386678 9.278456 5.635001 6.814611 38 H 11.036375 9.131557 10.904453 7.023340 8.939192 39 H 9.432236 7.372454 9.479954 5.012389 8.078925 40 H 7.115645 6.447250 7.558676 2.743527 5.623995 41 H 3.368800 5.267271 4.217340 3.169807 4.519809 42 H 3.389592 7.975384 4.828810 6.929638 6.059533 43 H 2.135645 7.996775 4.100768 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023852 46 H 4.246712 7.401172 6.238249 2.643508 3.062083 47 H 4.425518 8.584370 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722866 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087213 7.322792 5.421513 42 H 11.087156 12.242924 13.917222 11.564559 9.479907 43 H 9.721110 11.165597 13.133865 11.535422 9.225514 44 H 6.026057 7.104802 9.056859 8.291864 6.097307 45 H 4.824826 5.524768 7.339112 6.661956 4.586995 46 H 5.804357 6.869488 8.445817 6.372182 4.036743 47 H 5.371368 6.958484 8.858193 7.542246 5.155838 48 H 6.700588 8.106203 9.917878 8.081844 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550200 5.130733 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830780292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000038 0.000003 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3495. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3495. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1361 251. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000053 0.000000239 -0.000000022 2 9 0.000000247 0.000000818 0.000000510 3 9 -0.000000027 0.000000742 0.000000122 4 8 -0.000000065 0.000000070 0.000000067 5 7 0.000000505 -0.000000208 0.000000435 6 7 0.000000257 -0.000000233 0.000000533 7 7 0.000000606 -0.000000282 0.000000739 8 7 -0.000000027 -0.000000032 -0.000000224 9 7 -0.000000460 -0.000001693 -0.000000896 10 6 0.000000454 -0.000000343 0.000000448 11 6 0.000000447 0.000000284 0.000000653 12 6 0.000000150 0.000000162 0.000000381 13 6 0.000000026 0.000000118 0.000000145 14 6 -0.000000024 0.000000461 -0.000000002 15 6 -0.000000246 0.000000606 -0.000000249 16 6 -0.000000138 0.000000180 -0.000000047 17 6 -0.000000205 -0.000000158 -0.000000071 18 6 -0.000000191 -0.000000214 -0.000000440 19 6 -0.000000410 -0.000001390 -0.000000805 20 6 -0.000000167 -0.000000600 -0.000000388 21 6 -0.000000182 -0.000000820 -0.000000242 22 6 -0.000000299 -0.000001073 -0.000000510 23 6 -0.000000254 -0.000001196 -0.000000671 24 6 -0.000000300 -0.000000939 -0.000000561 25 6 -0.000000252 -0.000000633 -0.000000558 26 6 0.000000053 0.000000568 0.000000212 27 6 -0.000000009 0.000000550 0.000000151 28 6 0.000000106 0.000000756 0.000000151 29 6 0.000000118 0.000001004 0.000000386 30 6 0.000000203 0.000001028 0.000000473 31 6 0.000000252 0.000000746 0.000000400 32 1 0.000000445 -0.000000639 0.000000534 33 1 0.000000496 0.000000289 0.000000726 34 1 -0.000000086 0.000000023 -0.000000247 35 1 0.000000032 0.000000592 0.000000147 36 1 -0.000000162 -0.000000223 -0.000000197 37 1 -0.000000132 -0.000000767 -0.000000293 38 1 -0.000000238 -0.000001259 -0.000000532 39 1 -0.000000418 -0.000000972 -0.000000752 40 1 -0.000000298 -0.000000472 -0.000000493 41 1 -0.000000047 0.000000340 -0.000000008 42 1 0.000000160 0.000001188 0.000000417 43 1 0.000000287 0.000001211 0.000000592 44 1 0.000000342 0.000000307 0.000000537 45 1 0.000000258 -0.000000082 0.000000279 46 1 -0.000000326 0.000000447 -0.000000355 47 1 -0.000000305 0.000000707 -0.000000309 48 1 -0.000000226 0.000000790 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001693 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 Search for a local minimum. Step number 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= -2.05D-11 DEPred=-1.63D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.73393831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 -0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 -0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 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0.00000 0.00099 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000014 0.000004 NO Predicted change in Energy=-5.309809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813151 2.800567 3 9 0 2.382594 9.366904 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112732 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949315 7 7 0 2.699238 12.613264 4.557537 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764182 4.213631 11.972956 10 6 0 3.042222 11.800592 5.588993 11 6 0 1.476795 12.202161 4.271311 12 6 0 -0.110675 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341264 4.377541 15 6 0 -1.363541 7.116946 3.455196 16 6 0 -1.474793 7.893218 5.807161 17 6 0 -2.183719 7.277525 8.049447 18 6 0 -0.864189 7.032602 7.768893 19 6 0 2.979996 4.694076 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114993 6.362609 10.059540 22 6 0 0.815607 5.789125 10.909367 23 6 0 2.015264 5.284082 10.388635 24 6 0 2.268893 5.361923 9.013074 25 6 0 1.328602 5.934754 8.171809 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296063 9.724347 0.662984 29 6 0 0.330573 10.509349 0.053108 30 6 0 -0.787960 10.870527 0.796543 31 6 0 -0.899101 10.438701 2.107756 32 1 0 3.996887 11.854827 6.095003 33 1 0 0.828083 12.596887 3.501702 34 1 0 0.904309 7.985732 5.327961 35 1 0 -2.211720 8.974573 4.140778 36 1 0 -2.733752 7.069972 8.956134 37 1 0 -1.028795 6.769993 10.479511 38 1 0 0.624075 5.737009 11.975680 39 1 0 3.197526 4.971248 8.610948 40 1 0 1.519693 5.988988 7.105927 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453407 10.828076 -0.975820 43 1 0 -1.575999 11.482666 0.371977 44 1 0 -0.940586 11.085166 4.835914 45 1 0 -0.253853 10.109018 6.146634 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635050 48 1 0 -1.363559 7.424954 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884179 5.596079 2.841715 0.000000 6 N 5.924571 5.184269 6.195321 3.083104 1.348469 7 N 7.625230 5.329501 5.637038 4.488325 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684797 13.144407 9.009736 10.158729 10 C 7.206047 5.845277 6.167915 4.057589 2.080651 11 C 6.591858 4.021896 5.238923 3.800808 1.344810 12 C 4.083774 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712789 3.807185 5.595716 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521314 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568652 12.244535 7.975556 9.159452 20 C 3.979954 7.629230 9.471604 4.749109 6.043876 21 C 4.695788 8.720700 10.828844 6.073241 7.042216 22 C 6.069737 9.945711 11.625143 6.959519 7.950926 23 C 6.759702 10.211076 11.205364 6.762101 7.992368 24 C 6.292599 9.302074 9.900022 5.603859 7.127835 25 C 4.977784 7.982726 8.962360 4.465689 6.104511 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991426 6.920449 6.814221 4.782424 3.122707 33 H 6.776762 3.415755 5.039122 4.288982 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840445 37 H 4.419718 8.732421 11.359623 6.576988 7.296848 38 H 6.766780 10.808885 12.674557 7.981896 8.802125 39 H 7.118227 9.741423 9.737778 5.790563 7.452455 40 H 4.921527 7.361519 7.951024 3.613985 5.602402 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839081 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472428 2.619524 5.173623 47 H 3.462973 4.387731 6.570560 3.938629 5.954220 48 H 4.608686 3.469745 4.877632 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170174 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941740 0.000000 11 C 2.201628 1.321097 5.659481 11.329787 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295084 4.407247 2.966600 10.004536 4.286285 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733299 6.923211 3.169514 10.357365 6.774982 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020391 8.031614 2.305366 7.756217 7.336377 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236739 10.379947 6.482613 1.162374 9.093426 20 C 5.620832 7.858187 2.461103 5.390009 6.842566 21 C 6.536853 8.789916 3.730631 4.829831 7.715275 22 C 7.260565 9.511187 4.874980 3.508204 8.330783 23 C 7.182159 9.390763 5.085883 2.591265 8.158193 24 C 6.356268 8.521676 4.248214 3.509325 7.333406 25 C 5.523105 7.716482 2.867576 4.831462 6.634417 26 C 4.024346 4.365369 4.423074 11.339433 4.652805 27 C 4.398192 4.471399 5.180075 11.507106 4.775505 28 C 5.483741 5.047999 6.529368 12.820884 5.623649 29 C 6.175334 5.506988 7.203679 13.910734 6.298124 30 C 5.915791 5.416896 6.684520 13.782179 6.205069 31 C 4.909002 4.866025 5.359353 12.562638 5.432107 32 H 2.100039 2.150098 6.347620 9.643254 1.081838 33 H 3.230380 2.148553 6.153833 12.274437 3.145358 34 H 3.243617 5.022885 1.912373 8.158650 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889746 8.921498 3.349247 7.712525 8.190134 37 H 6.907955 9.116568 4.071851 5.633648 8.111552 38 H 8.093493 10.325600 5.833749 3.490123 9.132593 39 H 6.614052 8.664805 4.888199 3.492589 7.469690 40 H 5.108734 7.194904 2.520193 5.646024 6.196283 41 H 4.188007 4.537489 4.923207 10.699309 4.577861 42 H 7.122999 6.232872 8.277093 14.912508 7.123518 43 H 6.712352 6.088909 7.445593 14.694866 6.974689 44 H 3.258277 3.957385 4.081757 10.967689 4.116032 45 H 2.516943 4.185358 2.759494 9.211201 3.746531 46 H 5.632350 6.953057 2.986136 9.629655 6.658037 47 H 6.632450 7.913462 3.468439 10.538475 7.736457 48 H 6.078365 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666155 4.379554 4.264953 3.667700 4.343322 19 C 10.368310 8.960330 8.921264 8.914422 9.256571 20 C 7.381182 5.359481 5.277400 4.930074 5.474198 21 C 8.374828 6.405208 6.524104 6.142547 6.763524 22 C 9.253539 7.483981 7.589959 7.340136 7.878862 23 C 9.250482 7.671632 7.622061 7.537871 7.927691 24 C 8.360658 6.825198 6.589764 6.593712 6.867656 25 C 7.383511 5.626580 5.334344 5.232066 5.558026 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861184 5.902130 34 H 4.384350 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125001 5.740462 5.871530 4.948571 5.669216 37 H 8.621379 6.561146 6.817620 6.309320 7.040841 38 H 10.093692 8.347098 8.552893 8.271612 8.857398 39 H 8.606943 7.280575 6.930184 7.069572 7.210349 40 H 6.829378 5.136001 4.615301 4.607073 4.786770 41 H 4.007828 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862243 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757689 27 C 4.868814 7.231236 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606905 11.482587 7.761153 32 H 6.761397 7.935454 7.048817 8.888708 7.142673 33 H 5.722140 7.618960 7.213457 11.283114 8.076525 34 H 2.428646 4.176598 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033091 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661645 13.617505 9.866468 44 H 3.378940 5.135203 5.003147 9.874850 6.123348 45 H 2.552589 3.919494 3.531086 8.120788 4.475392 46 H 2.763942 4.792920 4.183512 8.565965 5.078977 47 H 2.689584 4.480672 4.392888 9.428872 5.578471 48 H 3.434301 5.703893 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031567 9.072280 9.025012 7.915829 6.705350 27 C 8.696284 9.603539 9.356626 8.133940 7.049403 28 C 10.079069 10.986591 10.715479 9.471069 8.410977 29 C 10.840787 11.847959 11.703193 10.513519 9.372102 30 C 10.323629 11.430717 11.448784 10.353765 9.123390 31 C 8.969961 10.100848 10.180205 9.137466 7.875337 32 H 7.923987 8.372059 8.095480 7.325224 6.817634 33 H 9.097299 10.060779 10.115155 9.208467 8.151346 34 H 5.105031 5.998754 5.843249 4.725095 3.531856 35 H 6.800762 8.070043 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247978 9.040585 8.662396 7.387659 6.404433 42 H 11.918164 12.914328 12.740726 11.530517 10.411036 43 H 11.054338 12.213630 12.314749 11.265667 10.002670 44 H 7.090164 8.247370 8.557005 7.778492 6.542489 45 H 5.419012 6.518347 6.813477 6.092261 4.902038 46 H 6.434164 7.420869 7.299970 6.144545 4.914869 47 H 6.773741 7.929623 8.085242 7.122457 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608478 6.429637 7.194211 7.206753 33 H 3.141587 3.656981 4.065565 4.061789 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594867 10.024135 9.209194 37 H 8.336224 9.142088 10.511773 11.159774 10.518186 38 H 10.051645 10.628422 12.013639 12.845587 12.382243 39 H 8.137886 8.171032 9.453975 10.588986 10.571212 40 H 5.884056 6.111591 7.450801 8.461084 8.304397 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651799 4.733614 5.439411 5.222376 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012214 4.960220 0.000000 35 H 2.828394 7.117700 4.771790 3.478053 0.000000 36 H 7.849494 8.739703 8.543084 5.218980 5.204583 37 H 9.141253 8.386711 9.278497 5.635014 6.814618 38 H 11.036389 9.131588 10.904487 7.023351 8.939197 39 H 9.432227 7.372422 9.479928 5.012381 8.078922 40 H 7.115632 6.447210 7.558644 2.743510 5.623991 41 H 3.368800 5.267284 4.217320 3.169807 4.519809 42 H 3.389592 7.975400 4.828797 6.929638 6.059533 43 H 2.135646 7.996786 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682091 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023850 46 H 4.246710 7.401176 6.238238 2.643508 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063950 7.871553 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305980 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804679 10.087223 7.322779 5.421496 42 H 11.087156 12.242939 13.917235 11.564547 9.479893 43 H 9.721112 11.165615 13.133880 11.535413 9.225502 44 H 6.026064 7.104835 9.056887 8.291855 6.097292 45 H 4.824831 5.524803 7.339142 6.661947 4.586977 46 H 5.804354 6.869480 8.445808 6.372184 4.036749 47 H 5.371363 6.958469 8.858179 7.542250 5.155849 48 H 6.700585 8.106199 9.917874 8.081845 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394840 6.057780 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550200 5.130731 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828773845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000022 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2968 2788. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000066 0.000000201 -0.000000006 2 9 0.000000247 0.000000815 0.000000476 3 9 -0.000000016 0.000000749 0.000000107 4 8 -0.000000012 0.000000089 -0.000000096 5 7 0.000000251 0.000000057 0.000000493 6 7 0.000000398 -0.000000426 0.000000350 7 7 0.000000487 -0.000000122 0.000000738 8 7 -0.000000113 -0.000000152 -0.000000174 9 7 -0.000000379 -0.000001706 -0.000000840 10 6 0.000000474 -0.000000364 0.000000545 11 6 0.000000517 -0.000000024 0.000000653 12 6 0.000000293 0.000000118 0.000000350 13 6 0.000000080 0.000000374 0.000000127 14 6 -0.000000043 0.000000418 -0.000000013 15 6 -0.000000240 0.000000605 -0.000000196 16 6 -0.000000150 0.000000214 -0.000000112 17 6 -0.000000057 -0.000000127 -0.000000262 18 6 -0.000000180 -0.000000272 -0.000000088 19 6 -0.000000565 -0.000001353 -0.000000935 20 6 -0.000000214 -0.000000556 -0.000000382 21 6 -0.000000182 -0.000000783 -0.000000444 22 6 -0.000000115 -0.000001121 -0.000000561 23 6 -0.000000289 -0.000001169 -0.000000568 24 6 -0.000000384 -0.000000946 -0.000000554 25 6 -0.000000294 -0.000000662 -0.000000480 26 6 0.000000097 0.000000535 0.000000228 27 6 0.000000058 0.000000520 0.000000093 28 6 0.000000013 0.000000776 0.000000215 29 6 0.000000163 0.000001005 0.000000375 30 6 0.000000227 0.000001018 0.000000449 31 6 0.000000133 0.000000825 0.000000364 32 1 0.000000483 -0.000000621 0.000000535 33 1 0.000000513 0.000000301 0.000000772 34 1 -0.000000068 -0.000000105 -0.000000031 35 1 0.000000024 0.000000601 0.000000145 36 1 -0.000000083 -0.000000232 -0.000000210 37 1 -0.000000111 -0.000000724 -0.000000297 38 1 -0.000000222 -0.000001228 -0.000000541 39 1 -0.000000436 -0.000000986 -0.000000732 40 1 -0.000000321 -0.000000480 -0.000000519 41 1 -0.000000055 0.000000345 -0.000000007 42 1 0.000000162 0.000001182 0.000000437 43 1 0.000000282 0.000001210 0.000000603 44 1 0.000000330 0.000000282 0.000000494 45 1 0.000000225 -0.000000038 0.000000333 46 1 -0.000000315 0.000000454 -0.000000358 47 1 -0.000000326 0.000000691 -0.000000314 48 1 -0.000000221 0.000000815 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001706 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000036 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= 1.91D-11 DEPred=-5.31D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.82701409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.110762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.975530 6.693349 2 9 0 -1.999296 10.813149 2.800569 3 9 0 2.382602 9.366919 -0.039967 4 8 0 1.081471 8.427442 4.474811 5 7 0 1.112728 11.201105 5.092211 6 7 0 2.117578 10.929010 5.949304 7 7 0 2.699222 12.613275 4.557548 8 7 0 -0.488851 7.381083 6.490146 9 7 0 3.764183 4.213644 11.972959 10 6 0 3.042220 11.800589 5.588987 11 6 0 1.476778 12.202170 4.271327 12 6 0 -0.110676 10.433578 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352211 8.341256 4.377536 15 6 0 -1.363537 7.116940 3.455188 16 6 0 -1.474795 7.893207 5.807155 17 6 0 -2.183721 7.277519 8.049442 18 6 0 -0.864190 7.032597 7.768889 19 6 0 2.979997 4.694085 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114978 6.362646 10.059542 22 6 0 0.815623 5.789165 10.909371 23 6 0 2.015263 5.284087 10.388636 24 6 0 2.268876 5.361890 9.013070 25 6 0 1.328586 5.934719 8.171803 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296069 9.724358 0.662988 29 6 0 0.330579 10.509361 0.053113 30 6 0 -0.787956 10.870535 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996890 11.854820 6.094989 33 1 0 0.828056 12.596906 3.501731 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974565 4.140772 36 1 0 -2.733753 7.069965 8.956130 37 1 0 -1.028766 6.770061 10.479514 38 1 0 0.624105 5.737081 11.975688 39 1 0 3.197497 4.971188 8.610942 40 1 0 1.519663 5.988924 7.105917 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453414 10.828092 -0.975813 43 1 0 -1.575995 11.482674 0.371984 44 1 0 -0.940589 11.085155 4.835920 45 1 0 -0.253852 10.109005 6.146637 46 1 0 -0.481164 6.499087 3.637247 47 1 0 -2.256675 6.513194 3.635038 48 1 0 -1.363552 7.424951 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884176 5.596076 2.841719 0.000000 6 N 5.924576 5.184265 6.195299 3.083098 1.348469 7 N 7.625228 5.329493 5.637040 4.488336 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371710 9 N 9.343262 12.684790 13.144406 9.009732 10.158718 10 C 7.206050 5.845271 6.167898 4.057591 2.080651 11 C 6.591852 4.021890 5.238933 3.800822 1.344810 12 C 4.083771 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712791 3.807187 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521315 4.976122 5.916614 18 C 2.540814 6.345489 8.773194 4.072117 5.333786 19 C 8.183771 11.568645 12.244535 7.975553 9.159441 20 C 3.979953 7.629225 9.471605 4.749107 6.043869 21 C 4.695789 8.720683 10.828833 6.073227 7.042182 22 C 6.069738 9.945695 11.625134 6.959507 7.950894 23 C 6.759701 10.211070 11.205365 6.762098 7.992358 24 C 6.292597 9.302079 9.900034 5.603868 7.127851 25 C 4.977782 7.982733 8.962372 4.465701 6.104532 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342558 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146141 30 C 6.920197 2.342378 3.607361 4.795110 4.708990 31 C 5.599936 1.353007 4.065834 3.683852 3.679083 32 H 7.991433 6.920443 6.814195 4.782422 3.122707 33 H 6.776751 3.415748 5.039152 4.289001 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241669 10.601077 6.039942 6.840439 37 H 4.419719 8.732393 11.359603 6.576965 7.296793 38 H 6.766782 10.808862 12.674541 7.981878 8.802078 39 H 7.118225 9.741437 9.737799 5.790581 7.452490 40 H 4.921523 7.361538 7.951049 3.614014 5.602450 41 H 6.555861 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115124 43 H 7.361161 2.554501 4.507395 5.764526 5.439582 44 H 4.149048 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765770 2.721350 2.042557 46 H 4.205337 4.649288 5.472432 2.619522 5.173624 47 H 3.462977 4.387732 6.570563 3.938628 5.954221 48 H 4.608689 3.469748 4.877634 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424530 0.000000 9 N 9.170162 11.255056 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941734 0.000000 11 C 2.201628 1.321097 5.659482 11.329780 2.085210 12 C 2.430540 3.599550 3.369458 10.036985 3.469098 13 C 3.295078 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357368 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020393 8.031609 2.305366 7.756215 7.336379 18 C 5.232959 7.358980 1.377499 6.858757 6.538024 19 C 8.236729 10.379944 6.482612 1.162374 9.093421 20 C 5.620828 7.858184 2.461103 5.390008 6.842565 21 C 6.536821 8.789881 3.730627 4.829831 7.715243 22 C 7.260534 9.511155 4.874977 3.508204 8.330752 23 C 7.182151 9.390760 5.085882 2.591264 8.158190 24 C 6.356287 8.521705 4.248216 3.509324 7.333433 25 C 5.523129 7.716515 2.867580 4.831462 6.634449 26 C 4.024334 4.365369 4.423073 11.339428 4.652796 27 C 4.398175 4.471402 5.180076 11.507104 4.775492 28 C 5.483722 5.047998 6.529368 12.820882 5.623633 29 C 6.175317 5.506982 7.203679 13.910731 6.298108 30 C 5.915779 5.416888 6.684519 13.782174 6.205056 31 C 4.908993 4.866019 5.359352 12.562632 5.432097 32 H 2.100039 2.150098 6.347625 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274430 3.145358 34 H 3.243613 5.022895 1.912373 8.158646 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889749 8.921492 3.349247 7.712522 8.190135 37 H 6.907904 9.116509 4.071844 5.633649 8.111497 38 H 8.093448 10.325549 5.833745 3.490123 9.132544 39 H 6.614090 8.664859 4.888203 3.492588 7.469741 40 H 5.108787 7.194968 2.520200 5.646024 6.196346 41 H 4.187988 4.537496 4.923209 10.699308 4.577851 42 H 7.122982 6.232865 8.277094 14.912505 7.123500 43 H 6.712341 6.088899 7.445592 14.694861 6.974676 44 H 3.258280 3.957382 4.081750 10.967674 4.116033 45 H 2.516948 4.185358 2.759489 9.211185 3.746535 46 H 5.632343 6.953064 2.986136 9.629659 6.658036 47 H 6.632447 7.913466 3.468441 10.538482 7.736456 48 H 6.078356 6.931868 4.176265 11.318949 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519205 1.503191 2.479258 17 C 7.205941 4.782501 4.812230 3.912268 4.669653 18 C 6.666150 4.379546 4.264950 3.667700 4.343325 19 C 10.368303 8.960317 8.921258 8.914421 9.256574 20 C 7.381177 5.359470 5.277395 4.930074 5.474201 21 C 8.374793 6.405177 6.524088 6.142543 6.763531 22 C 9.253506 7.483952 7.589943 7.340132 7.878869 23 C 9.250476 7.671620 7.622055 7.537870 7.927695 24 C 8.360680 6.825204 6.589770 6.593714 6.867655 25 C 7.383537 5.626591 5.334354 5.232070 5.558024 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356187 4.392499 3.848308 4.420306 4.635637 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581290 4.861188 5.902141 34 H 4.384360 2.658528 1.921933 2.474185 3.066788 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621319 6.561098 6.817594 6.309311 7.040849 38 H 10.093642 8.347058 8.552871 8.271606 8.857407 39 H 8.606987 7.280595 6.930199 7.069577 7.210346 40 H 6.829434 5.136033 4.615324 4.607080 4.786762 41 H 4.007842 3.822478 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004196 5.073351 4.697584 5.095393 5.348917 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227634 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762360 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363233 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541016 30 C 5.868765 8.213549 7.959215 12.722950 9.089298 31 C 4.527306 6.851783 6.606902 11.482582 7.761149 32 H 6.761402 7.935460 7.048821 8.888705 7.142675 33 H 5.722139 7.618947 7.213450 11.283108 8.076518 34 H 2.428648 4.176598 3.161359 7.096283 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738008 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661642 13.617500 9.866465 44 H 3.378935 5.135191 5.003135 9.874835 6.123335 45 H 2.552588 3.919486 3.531076 8.120773 4.475378 46 H 2.763942 4.792924 4.183516 8.565969 5.078981 47 H 2.689585 4.480679 4.392894 9.428878 5.578478 48 H 3.434301 5.703897 5.399619 10.234309 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031552 9.072266 9.025008 7.915837 6.705360 27 C 8.696272 9.603528 9.356625 8.133950 7.049414 28 C 10.079057 10.986580 10.715478 9.471080 8.410988 29 C 10.840774 11.847947 11.703191 10.513529 9.372113 30 C 10.323614 11.430702 11.448780 10.353773 9.123399 31 C 8.969946 10.100833 10.180200 9.137473 7.875346 32 H 7.923958 8.372031 8.095479 7.325255 6.817668 33 H 9.097262 10.060746 10.115148 9.208489 8.151370 34 H 5.105019 5.998742 5.843245 4.725102 3.531867 35 H 6.800756 8.070038 8.397786 7.540985 6.166331 36 H 2.928447 4.248961 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247967 9.040575 8.662396 7.387670 6.404445 42 H 11.918151 12.914316 12.740724 11.530527 10.411047 43 H 11.054322 12.213616 12.314744 11.265674 10.002678 44 H 7.090130 8.247338 8.556991 7.778496 6.542496 45 H 5.418977 6.518315 6.813462 6.092265 4.902048 46 H 6.434173 7.420878 7.299974 6.144543 4.914866 47 H 6.773757 7.929638 8.085249 7.122454 5.811279 48 H 7.826412 8.928563 8.928060 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623580 5.608460 6.429614 7.194189 7.206736 33 H 3.141604 3.657008 4.065591 4.061809 3.593030 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336199 9.142066 10.511752 11.159750 10.518161 38 H 10.051624 10.628404 12.013621 12.845568 12.382222 39 H 8.137903 8.171051 9.453995 10.589004 10.571228 40 H 5.884080 6.111616 7.450825 8.461106 8.304418 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187355 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471020 0.000000 33 H 3.095814 4.161392 0.000000 34 H 4.431599 5.012214 4.960234 0.000000 35 H 2.828393 7.117700 4.771788 3.478054 0.000000 36 H 7.849492 8.739709 8.543068 5.218980 5.204584 37 H 9.141227 8.386659 9.278436 5.634994 6.814607 38 H 11.036368 9.131541 10.904437 7.023334 8.939190 39 H 9.432242 7.372478 9.479971 5.012396 8.078928 40 H 7.115653 6.447275 7.558697 2.743539 5.623998 41 H 3.368800 5.267267 4.217349 3.169807 4.519809 42 H 3.389592 7.975376 4.828815 6.929638 6.059533 43 H 2.135645 7.996770 4.100768 6.553034 4.571490 44 H 2.804012 5.153284 2.682081 3.640361 2.559998 45 H 4.103362 4.595579 3.788892 2.553410 3.023853 46 H 4.246713 7.401171 6.238254 2.643507 3.062083 47 H 4.425518 8.584370 6.822382 3.876358 2.513193 48 H 3.063953 7.871545 5.722871 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305997 0.000000 38 H 4.708452 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762718 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804659 10.087207 7.322800 5.421523 42 H 11.087156 12.242916 13.917216 11.564566 9.479915 43 H 9.721109 11.165588 13.133858 11.535428 9.225522 44 H 6.026052 7.104784 9.056845 8.291871 6.097318 45 H 4.824823 5.524750 7.339098 6.661964 4.587008 46 H 5.804358 6.869492 8.445820 6.372179 4.036738 47 H 5.371370 6.958491 8.858199 7.542241 5.155831 48 H 6.700590 8.106205 9.917880 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057783 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821752 48 H 3.550200 5.130734 4.544282 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831297239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000032 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3121 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000044 0.000000261 -0.000000073 2 9 0.000000269 0.000000810 0.000000495 3 9 -0.000000025 0.000000741 0.000000117 4 8 -0.000000055 0.000000091 0.000000055 5 7 0.000000539 -0.000000119 0.000000413 6 7 0.000000234 -0.000000259 0.000000509 7 7 0.000000554 -0.000000214 0.000000656 8 7 -0.000000073 -0.000000048 -0.000000153 9 7 -0.000000445 -0.000001700 -0.000000885 10 6 0.000000454 -0.000000400 0.000000526 11 6 0.000000432 0.000000202 0.000000664 12 6 0.000000165 0.000000152 0.000000382 13 6 0.000000026 0.000000160 0.000000136 14 6 -0.000000041 0.000000445 0.000000027 15 6 -0.000000245 0.000000613 -0.000000252 16 6 -0.000000178 0.000000197 -0.000000054 17 6 -0.000000124 -0.000000170 -0.000000078 18 6 -0.000000110 -0.000000250 -0.000000403 19 6 -0.000000325 -0.000001445 -0.000000725 20 6 -0.000000199 -0.000000581 -0.000000432 21 6 -0.000000179 -0.000000809 -0.000000294 22 6 -0.000000367 -0.000001042 -0.000000488 23 6 -0.000000289 -0.000001176 -0.000000709 24 6 -0.000000313 -0.000000923 -0.000000655 25 6 -0.000000291 -0.000000622 -0.000000530 26 6 0.000000068 0.000000556 0.000000205 27 6 -0.000000009 0.000000549 0.000000149 28 6 0.000000109 0.000000748 0.000000166 29 6 0.000000119 0.000001007 0.000000373 30 6 0.000000186 0.000001033 0.000000484 31 6 0.000000218 0.000000763 0.000000412 32 1 0.000000470 -0.000000628 0.000000541 33 1 0.000000526 0.000000280 0.000000750 34 1 -0.000000092 -0.000000000 -0.000000214 35 1 0.000000041 0.000000585 0.000000144 36 1 -0.000000170 -0.000000227 -0.000000188 37 1 -0.000000134 -0.000000772 -0.000000292 38 1 -0.000000239 -0.000001267 -0.000000522 39 1 -0.000000405 -0.000000972 -0.000000747 40 1 -0.000000292 -0.000000468 -0.000000486 41 1 -0.000000050 0.000000343 -0.000000012 42 1 0.000000160 0.000001188 0.000000414 43 1 0.000000290 0.000001209 0.000000590 44 1 0.000000344 0.000000299 0.000000543 45 1 0.000000258 -0.000000081 0.000000274 46 1 -0.000000325 0.000000444 -0.000000357 47 1 -0.000000307 0.000000704 -0.000000311 48 1 -0.000000226 0.000000788 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001700 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000031 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -2.32D-11 DEPred=-1.11D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.07231043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14030 D85 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11709 -0.00000 0.00000 -0.00000 -0.00000 -3.11709 D88 0.01521 -0.00000 0.00000 -0.00000 -0.00000 0.01521 D89 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00679 -0.00000 0.00000 -0.00000 -0.00000 0.00679 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D95 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D101 -3.12630 -0.00000 0.00000 -0.00000 -0.00000 -3.12630 D102 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000018 0.000004 NO Predicted change in Energy=-7.783237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366906 -0.039971 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112731 11.201110 5.092206 6 7 0 2.117572 10.929025 5.949313 7 7 0 2.699234 12.613268 4.557538 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764181 4.213630 11.972956 10 6 0 3.042220 11.800595 5.588991 11 6 0 1.476791 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352211 8.341263 4.377541 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979995 4.694075 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114990 6.362616 10.059540 22 6 0 0.815610 5.789131 10.909368 23 6 0 2.015263 5.284081 10.388635 24 6 0 2.268889 5.361914 9.013073 25 6 0 1.328599 5.934746 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292705 1.975276 28 6 0 1.296064 9.724348 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854830 6.095001 33 1 0 0.828077 12.596890 3.501705 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974572 4.140776 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028789 6.770006 10.479512 38 1 0 0.624081 5.737022 11.975682 39 1 0 3.197520 4.971234 8.610947 40 1 0 1.519687 5.988975 7.105926 41 1 0 1.957301 8.680200 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940587 11.085164 4.835915 45 1 0 -0.253852 10.109016 6.146634 46 1 0 -0.481166 6.499091 3.637254 47 1 0 -2.256677 6.513198 3.635048 48 1 0 -1.363556 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439569 3.884178 5.596079 2.841716 0.000000 6 N 5.924570 5.184268 6.195318 3.083104 1.348469 7 N 7.625229 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260562 7.404806 2.760862 4.371712 9 N 9.343262 12.684796 13.144407 9.009736 10.158730 10 C 7.206046 5.845276 6.167913 4.057590 2.080651 11 C 6.591856 4.021895 5.238924 3.800811 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331302 9.521314 4.976122 5.916618 18 C 2.540814 6.345492 8.773194 4.072118 5.333791 19 C 8.183772 11.568651 12.244536 7.975556 9.159453 20 C 3.979954 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828842 6.073239 7.042211 22 C 6.069737 9.945708 11.625142 6.959518 7.950923 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900025 5.603861 7.127841 25 C 4.977783 7.982728 8.962362 4.465692 6.104518 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991426 6.920448 6.814218 4.782425 3.122707 33 H 6.776759 3.415753 5.039126 4.288985 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840443 37 H 4.419718 8.732416 11.359619 6.576984 7.296839 38 H 6.766780 10.808881 12.674555 7.981893 8.802118 39 H 7.118226 9.741427 9.737782 5.790568 7.452465 40 H 4.921526 7.361523 7.951029 3.613992 5.602413 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149053 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839081 6.765771 2.721349 2.042557 46 H 4.205335 4.649287 5.472429 2.619524 5.173623 47 H 3.462975 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469746 4.877632 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170176 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966600 10.004536 4.286285 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020391 8.031612 2.305366 7.756216 7.336377 18 C 5.232960 7.358982 1.377499 6.858758 6.538024 19 C 8.236741 10.379951 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390008 6.842568 21 C 6.536849 8.789911 3.730630 4.829831 7.715271 22 C 7.260561 9.511184 4.874979 3.508204 8.330780 23 C 7.182161 9.390766 5.085883 2.591265 8.158197 24 C 6.356276 8.521685 4.248215 3.509325 7.333415 25 C 5.523113 7.716492 2.867577 4.831462 6.634427 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398190 4.471400 5.180076 11.507107 4.775504 28 C 5.483739 5.047999 6.529368 12.820885 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298122 30 C 5.915789 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243618 5.022888 1.912373 8.158650 4.380865 35 H 5.082662 6.126276 3.320697 10.941709 6.139024 36 H 6.889746 8.921496 3.349247 7.712525 8.190133 37 H 6.907946 9.116558 4.071850 5.633648 8.111543 38 H 8.093487 10.325593 5.833748 3.490123 9.132586 39 H 6.614064 8.664819 4.888199 3.492589 7.469705 40 H 5.108748 7.194920 2.520194 5.646024 6.196299 41 H 4.188005 4.537491 4.923208 10.699310 4.577861 42 H 7.122997 6.232871 8.277094 14.912509 7.123516 43 H 6.712350 6.088907 7.445593 14.694866 6.974687 44 H 3.258278 3.957385 4.081756 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986135 9.629654 6.658038 47 H 6.632450 7.913463 3.468438 10.538475 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205948 4.782507 4.812232 3.912268 4.669650 18 C 6.666155 4.379553 4.264953 3.667700 4.343322 19 C 10.368312 8.960330 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474198 21 C 8.374823 6.405204 6.524102 6.142547 6.763524 22 C 9.253535 7.483977 7.589956 7.340135 7.878862 23 C 9.250484 7.671632 7.622061 7.537871 7.927691 24 C 8.360665 6.825201 6.589766 6.593712 6.867654 25 C 7.383518 5.626584 5.334347 5.232067 5.558025 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124999 5.740460 5.871530 4.948571 5.669217 37 H 8.621369 6.561137 6.817616 6.309319 7.040842 38 H 10.093685 8.347092 8.552889 8.271611 8.857399 39 H 8.606955 7.280581 6.930188 7.069573 7.210347 40 H 6.829391 5.136009 4.615306 4.607075 4.786767 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222800 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606904 11.482587 7.761152 32 H 6.761398 7.935455 7.048818 8.888713 7.142675 33 H 5.722140 7.618957 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267911 9.752879 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661645 13.617505 9.866468 44 H 3.378938 5.135200 5.003144 9.874849 6.123346 45 H 2.552588 3.919492 3.531084 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480673 4.392888 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031565 9.072278 9.025012 7.915831 6.705352 27 C 8.696282 9.603538 9.356627 8.133943 7.049405 28 C 10.079067 10.986589 10.715480 9.471072 8.410980 29 C 10.840785 11.847958 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969959 10.100846 10.180205 9.137468 7.875339 32 H 7.923983 8.372057 8.095484 7.325235 6.817644 33 H 9.097294 10.060775 10.115156 9.208474 8.151352 34 H 5.105029 5.998752 5.843249 4.725098 3.531859 35 H 6.800761 8.070042 8.397788 7.540983 6.166328 36 H 2.928442 4.248958 5.272060 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247977 9.040584 8.662397 7.387662 6.404436 42 H 11.918162 12.914327 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002672 44 H 7.090158 8.247365 8.557004 7.778495 6.542491 45 H 5.419007 6.518343 6.813476 6.092263 4.902042 46 H 6.434164 7.420870 7.299969 6.144543 4.914867 47 H 6.773743 7.929624 8.085242 7.122454 5.811282 48 H 7.826407 8.928558 8.928057 7.816282 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608476 6.429634 7.194208 7.206750 33 H 3.141589 3.656985 4.065568 4.061792 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336220 9.142084 10.511770 11.159770 10.518182 38 H 10.051641 10.628419 12.013636 12.845584 12.382240 39 H 8.137890 8.171037 9.453980 10.588990 10.571216 40 H 5.884062 6.111596 7.450806 8.461088 8.304402 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439412 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012215 4.960222 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739704 8.543081 5.218980 5.204583 37 H 9.141249 8.386702 9.278487 5.635010 6.814617 38 H 11.036386 9.131582 10.904480 7.023348 8.939196 39 H 9.432230 7.372439 9.479938 5.012385 8.078923 40 H 7.115637 6.447227 7.558655 2.743517 5.623992 41 H 3.368800 5.267283 4.217325 3.169807 4.519809 42 H 3.389592 7.975397 4.828799 6.929638 6.059533 43 H 2.135646 7.996783 4.100765 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788896 2.553411 3.023850 46 H 4.246711 7.401176 6.238241 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722860 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305983 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804676 10.087221 7.322784 5.421502 42 H 11.087156 12.242935 13.917232 11.564551 9.479898 43 H 9.721111 11.165610 13.133877 11.535416 9.225506 44 H 6.026061 7.104826 9.056881 8.291860 6.097298 45 H 4.824829 5.524794 7.339135 6.661952 4.586984 46 H 5.804355 6.869482 8.445809 6.372181 4.036745 47 H 5.371364 6.958473 8.858181 7.542246 5.155844 48 H 6.700586 8.106200 9.917874 8.081843 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906836 4.821750 48 H 3.550199 5.130731 4.544280 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828764295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000029 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 90. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000175 0.000000056 2 9 0.000000230 0.000000820 0.000000482 3 9 -0.000000035 0.000000754 0.000000123 4 8 0.000000022 0.000000099 -0.000000147 5 7 0.000000154 0.000000073 0.000000453 6 7 0.000000464 -0.000000456 0.000000399 7 7 0.000000439 -0.000000160 0.000000760 8 7 0.000000002 -0.000000211 -0.000000102 9 7 -0.000000428 -0.000001672 -0.000000887 10 6 0.000000487 -0.000000322 0.000000513 11 6 0.000000613 -0.000000005 0.000000653 12 6 0.000000307 0.000000098 0.000000335 13 6 0.000000110 0.000000397 0.000000161 14 6 -0.000000025 0.000000405 -0.000000065 15 6 -0.000000241 0.000000600 -0.000000198 16 6 -0.000000250 0.000000258 -0.000000157 17 6 -0.000000014 -0.000000122 -0.000000299 18 6 -0.000000272 -0.000000278 -0.000000011 19 6 -0.000000294 -0.000001525 -0.000000690 20 6 -0.000000231 -0.000000545 -0.000000375 21 6 -0.000000194 -0.000000765 -0.000000546 22 6 -0.000000276 -0.000001049 -0.000000510 23 6 -0.000000396 -0.000001105 -0.000000641 24 6 -0.000000356 -0.000000930 -0.000000745 25 6 -0.000000364 -0.000000630 -0.000000468 26 6 0.000000097 0.000000525 0.000000246 27 6 0.000000102 0.000000507 0.000000054 28 6 -0.000000003 0.000000790 0.000000197 29 6 0.000000168 0.000000994 0.000000400 30 6 0.000000259 0.000001010 0.000000420 31 6 0.000000090 0.000000864 0.000000334 32 1 0.000000465 -0.000000626 0.000000530 33 1 0.000000502 0.000000298 0.000000767 34 1 -0.000000089 -0.000000124 0.000000009 35 1 0.000000007 0.000000614 0.000000147 36 1 -0.000000054 -0.000000221 -0.000000256 37 1 -0.000000085 -0.000000736 -0.000000293 38 1 -0.000000201 -0.000001245 -0.000000504 39 1 -0.000000395 -0.000001006 -0.000000716 40 1 -0.000000309 -0.000000484 -0.000000514 41 1 -0.000000054 0.000000340 0.000000005 42 1 0.000000160 0.000001178 0.000000449 43 1 0.000000283 0.000001207 0.000000609 44 1 0.000000314 0.000000290 0.000000486 45 1 0.000000218 -0.000000047 0.000000363 46 1 -0.000000303 0.000000453 -0.000000351 47 1 -0.000000334 0.000000691 -0.000000308 48 1 -0.000000221 0.000000824 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000042 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= -3.18D-12 DEPred=-7.78D-12 R= 4.09D-01 Trust test= 4.09D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.00288221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 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3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.048657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975531 6.693349 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382603 9.366921 -0.039966 4 8 0 1.081472 8.427442 4.474811 5 7 0 1.112726 11.201106 5.092211 6 7 0 2.117578 10.929011 5.949303 7 7 0 2.699218 12.613279 4.557548 8 7 0 -0.488850 7.381082 6.490146 9 7 0 3.764182 4.213641 11.972959 10 6 0 3.042218 11.800591 5.588986 11 6 0 1.476775 12.202173 4.271328 12 6 0 -0.110677 10.433578 5.114466 13 6 0 -0.055619 9.193673 4.182002 14 6 0 -1.352210 8.341255 4.377536 15 6 0 -1.363535 7.116939 3.455188 16 6 0 -1.474794 7.893207 5.807155 17 6 0 -2.183720 7.277520 8.049442 18 6 0 -0.864190 7.032597 7.768889 19 6 0 2.979996 4.694083 11.262085 20 6 0 0.123378 6.438856 8.679761 21 6 0 -0.114975 6.362652 10.059542 22 6 0 0.815625 5.789170 10.909372 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268873 5.361883 9.013069 25 6 0 1.328583 5.934712 8.171802 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292710 1.975278 28 6 0 1.296070 9.724359 0.662988 29 6 0 0.330580 10.509362 0.053114 30 6 0 -0.787956 10.870535 0.796549 31 6 0 -0.899099 10.438702 2.107760 32 1 0 3.996889 11.854823 6.094987 33 1 0 0.828051 12.596908 3.501733 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974564 4.140771 36 1 0 -2.733752 7.069967 8.956130 37 1 0 -1.028761 6.770071 10.479516 38 1 0 0.624109 5.737090 11.975689 39 1 0 3.197492 4.971177 8.610940 40 1 0 1.519658 5.988914 7.105916 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453415 10.828094 -0.975812 43 1 0 -1.575995 11.482674 0.371984 44 1 0 -0.940591 11.085153 4.835921 45 1 0 -0.253852 10.109003 6.146637 46 1 0 -0.481162 6.499086 3.637247 47 1 0 -2.256673 6.513192 3.635037 48 1 0 -1.363549 7.424950 2.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439567 3.884175 5.596075 2.841720 0.000000 6 N 5.924576 5.184264 6.195297 3.083098 1.348469 7 N 7.625226 5.329491 5.637040 4.488338 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371711 9 N 9.343262 12.684790 13.144407 9.009732 10.158720 10 C 7.206050 5.845269 6.167896 4.057591 2.080651 11 C 6.591850 4.021889 5.238934 3.800824 1.344810 12 C 4.083769 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712793 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931731 4.260118 17 C 1.713265 6.331299 9.521315 4.976122 5.916613 18 C 2.540814 6.345489 8.773195 4.072117 5.333786 19 C 8.183771 11.568645 12.244536 7.975553 9.159443 20 C 3.979953 7.629225 9.471605 4.749107 6.043869 21 C 4.695789 8.720681 10.828832 6.073225 7.042179 22 C 6.069738 9.945693 11.625133 6.959506 7.950892 23 C 6.759701 10.211070 11.205365 6.762098 7.992360 24 C 6.292597 9.302081 9.900036 5.603869 7.127856 25 C 4.977781 7.982734 8.962374 4.465703 6.104538 26 C 5.259927 2.372855 3.623704 2.356658 3.012483 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146140 30 C 6.920196 2.342378 3.607361 4.795110 4.708989 31 C 5.599935 1.353007 4.065834 3.683852 3.679082 32 H 7.991433 6.920441 6.814193 4.782423 3.122707 33 H 6.776748 3.415746 5.039155 4.289003 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241668 10.601077 6.039941 6.840437 37 H 4.419720 8.732389 11.359601 6.576962 7.296787 38 H 6.766782 10.808860 12.674540 7.981876 8.802074 39 H 7.118224 9.741439 9.737802 5.790585 7.452498 40 H 4.921523 7.361541 7.951052 3.614019 5.602459 41 H 6.555861 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439581 44 H 4.149045 2.310303 6.145748 3.358953 2.072496 45 H 3.492321 3.839084 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472433 2.619521 5.173624 47 H 3.462979 4.387733 6.570563 3.938627 5.954221 48 H 4.608690 3.469749 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424532 0.000000 9 N 9.170166 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728229 9.941739 0.000000 11 C 2.201628 1.321097 5.659484 11.329783 2.085210 12 C 2.430540 3.599550 3.369458 10.036986 3.469098 13 C 3.295077 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357367 6.774980 16 C 4.705471 6.423626 1.304161 8.888376 5.976509 17 C 6.020393 8.031608 2.305366 7.756216 7.336379 18 C 5.232961 7.358981 1.377499 6.858757 6.538025 19 C 8.236732 10.379948 6.482612 1.162374 9.093426 20 C 5.620830 7.858186 2.461103 5.390008 6.842567 21 C 6.536819 8.789879 3.730626 4.829831 7.715241 22 C 7.260532 9.511154 4.874976 3.508204 8.330751 23 C 7.182153 9.390764 5.085882 2.591265 8.158194 24 C 6.356294 8.521714 4.248216 3.509325 7.333442 25 C 5.523137 7.716523 2.867580 4.831462 6.634457 26 C 4.024333 4.365368 4.423073 11.339429 4.652795 27 C 4.398173 4.471402 5.180076 11.507104 4.775491 28 C 5.483720 5.047997 6.529369 12.820883 5.623631 29 C 6.175315 5.506981 7.203679 13.910731 6.298105 30 C 5.915777 5.416886 6.684519 13.782175 6.205053 31 C 4.908991 4.866018 5.359353 12.562633 5.432095 32 H 2.100039 2.150098 6.347628 9.643256 1.081838 33 H 3.230380 2.148552 6.153835 12.274433 3.145358 34 H 3.243614 5.022897 1.912374 8.158646 4.380868 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889749 8.921491 3.349247 7.712523 8.190135 37 H 6.907898 9.116502 4.071843 5.633650 8.111491 38 H 8.093444 10.325545 5.833744 3.490123 9.132540 39 H 6.614100 8.664871 4.888203 3.492588 7.469754 40 H 5.108799 7.194981 2.520201 5.646024 6.196359 41 H 4.187987 4.537497 4.923209 10.699308 4.577850 42 H 7.122979 6.232864 8.277094 14.912506 7.123498 43 H 6.712340 6.088896 7.445593 14.694861 6.974673 44 H 3.258280 3.957381 4.081749 10.967674 4.116033 45 H 2.516949 4.185358 2.759489 9.211185 3.746535 46 H 5.632343 6.953065 2.986136 9.629657 6.658036 47 H 6.632447 7.913466 3.468440 10.538481 7.736456 48 H 6.078356 6.931868 4.176265 11.318948 6.977369 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377466 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669654 18 C 6.666150 4.379545 4.264950 3.667700 4.343325 19 C 10.368306 8.960317 8.921259 8.914421 9.256573 20 C 7.381178 5.359470 5.277395 4.930074 5.474201 21 C 8.374789 6.405173 6.524086 6.142542 6.763531 22 C 9.253504 7.483949 7.589942 7.340131 7.878869 23 C 9.250478 7.671620 7.622055 7.537869 7.927694 24 C 8.360687 6.825207 6.589772 6.593714 6.867653 25 C 7.383543 5.626594 5.334355 5.232070 5.558022 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614606 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581291 4.861188 5.902142 34 H 4.384362 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621312 6.561091 6.817590 6.309310 7.040850 38 H 10.093637 8.347053 8.552869 8.271605 8.857407 39 H 8.606997 7.280600 6.930202 7.069578 7.210343 40 H 6.829444 5.136040 4.615328 4.607081 4.786759 41 H 4.007844 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129055 5.434472 6.172761 6.058691 43 H 5.004195 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812209 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063066 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707805 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975417 4.403460 3.772337 2.451147 2.423316 23 C 6.322814 5.203562 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157665 3.762230 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123174 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541016 30 C 5.868765 8.213548 7.959215 12.722951 9.089298 31 C 4.527306 6.851782 6.606902 11.482583 7.761149 32 H 6.761403 7.935460 7.048823 8.888711 7.142678 33 H 5.722139 7.618944 7.213449 11.283110 8.076518 34 H 2.428648 4.176598 3.161359 7.096283 3.773226 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214994 6.603724 2.939026 37 H 4.826110 2.738009 2.728278 4.581732 2.162463 38 H 6.863312 5.066779 4.646563 2.673443 3.406810 39 H 6.183020 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033083 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752878 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774737 8.661642 13.617501 9.866465 44 H 3.378933 5.135188 5.003133 9.874835 6.123333 45 H 2.552588 3.919484 3.531075 8.120772 4.475377 46 H 2.763942 4.792925 4.183516 8.565968 5.078980 47 H 2.689585 4.480680 4.392894 9.428877 5.578477 48 H 3.434301 5.703897 5.399619 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031550 9.072265 9.025009 7.915839 6.705361 27 C 8.696270 9.603527 9.356625 8.133952 7.049416 28 C 10.079055 10.986579 10.715478 9.471082 8.410990 29 C 10.840772 11.847946 11.703191 10.513530 9.372115 30 C 10.323612 11.430701 11.448780 10.353775 9.123401 31 C 8.969944 10.100832 10.180200 9.137474 7.875348 32 H 7.923956 8.372030 8.095484 7.325266 6.817678 33 H 9.097259 10.060743 10.115150 9.208495 8.151376 34 H 5.105017 5.998741 5.843245 4.725104 3.531869 35 H 6.800755 8.070037 8.397786 7.540985 6.166331 36 H 2.928448 4.248962 5.272057 5.286497 4.290284 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247966 9.040574 8.662396 7.387672 6.404448 42 H 11.918149 12.914315 12.740724 11.530528 10.411049 43 H 11.054320 12.213614 12.314744 11.265675 10.002680 44 H 7.090125 8.247335 8.556990 7.778498 6.542498 45 H 5.418973 6.518311 6.813462 6.092267 4.902050 46 H 6.434173 7.420878 7.299973 6.144541 4.914863 47 H 6.773758 7.929639 8.085248 7.122451 5.811276 48 H 7.826412 8.928563 8.928059 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623579 5.608459 6.429612 7.194186 7.206733 33 H 3.141605 3.657010 4.065594 4.061810 3.593030 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209191 37 H 8.336196 9.142063 10.511749 11.159747 10.518157 38 H 10.051622 10.628402 12.013619 12.845565 12.382220 39 H 8.137906 8.171055 9.453998 10.589007 10.571231 40 H 5.884084 6.111620 7.450829 8.461110 8.304422 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651803 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233587 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471018 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012216 4.960236 0.000000 35 H 2.828393 7.117701 4.771786 3.478054 0.000000 36 H 7.849491 8.739709 8.543065 5.218980 5.204584 37 H 9.141223 8.386653 9.278428 5.634991 6.814606 38 H 11.036365 9.131537 10.904432 7.023332 8.939189 39 H 9.432245 7.372493 9.479980 5.012399 8.078928 40 H 7.115657 6.447290 7.558706 2.743544 5.623999 41 H 3.368800 5.267265 4.217352 3.169807 4.519809 42 H 3.389592 7.975373 4.828816 6.929638 6.059532 43 H 2.135645 7.996767 4.100766 6.553034 4.571489 44 H 2.804013 5.153285 2.682080 3.640361 2.559997 45 H 4.103362 4.595580 3.788892 2.553409 3.023854 46 H 4.246714 7.401171 6.238255 2.643506 3.062083 47 H 4.425519 8.584370 6.822382 3.876358 2.513193 48 H 3.063953 7.871544 5.722872 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.306000 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301090 4.958710 4.304702 0.000000 40 H 4.762717 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804657 10.087205 7.322803 5.421528 42 H 11.087156 12.242913 13.917214 11.564569 9.479919 43 H 9.721108 11.165585 13.133856 11.535431 9.225525 44 H 6.026049 7.104777 9.056840 8.291875 6.097323 45 H 4.824821 5.524743 7.339093 6.661969 4.587013 46 H 5.804359 6.869493 8.445820 6.372175 4.036734 47 H 5.371372 6.958494 8.858201 7.542237 5.155826 48 H 6.700590 8.106206 9.917880 8.081840 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982105 4.526422 0.000000 45 H 4.562780 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394846 6.057784 4.762342 4.402296 47 H 4.891832 6.871891 5.983861 4.906834 4.821752 48 H 3.550199 5.130735 4.544283 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830952977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000031 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3283 3021. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1614 1397. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000030 0.000000273 -0.000000104 2 9 0.000000281 0.000000808 0.000000486 3 9 -0.000000006 0.000000736 0.000000100 4 8 -0.000000080 0.000000091 0.000000079 5 7 0.000000560 -0.000000147 0.000000465 6 7 0.000000220 -0.000000216 0.000000459 7 7 0.000000620 -0.000000180 0.000000657 8 7 -0.000000193 0.000000024 -0.000000262 9 7 -0.000000463 -0.000001688 -0.000000901 10 6 0.000000429 -0.000000444 0.000000557 11 6 0.000000378 0.000000172 0.000000660 12 6 0.000000170 0.000000155 0.000000394 13 6 0.000000009 0.000000171 0.000000104 14 6 -0.000000069 0.000000451 0.000000064 15 6 -0.000000237 0.000000611 -0.000000249 16 6 -0.000000039 0.000000139 0.000000003 17 6 -0.000000194 -0.000000165 -0.000000042 18 6 -0.000000035 -0.000000237 -0.000000505 19 6 -0.000000383 -0.000001410 -0.000000776 20 6 -0.000000170 -0.000000601 -0.000000398 21 6 -0.000000167 -0.000000825 -0.000000259 22 6 -0.000000289 -0.000001079 -0.000000501 23 6 -0.000000294 -0.000001171 -0.000000706 24 6 -0.000000322 -0.000000927 -0.000000584 25 6 -0.000000256 -0.000000637 -0.000000534 26 6 0.000000068 0.000000564 0.000000187 27 6 -0.000000058 0.000000561 0.000000193 28 6 0.000000124 0.000000731 0.000000185 29 6 0.000000112 0.000001020 0.000000351 30 6 0.000000161 0.000001037 0.000000508 31 6 0.000000266 0.000000724 0.000000444 32 1 0.000000476 -0.000000621 0.000000539 33 1 0.000000517 0.000000290 0.000000732 34 1 -0.000000070 0.000000001 -0.000000229 35 1 0.000000052 0.000000570 0.000000146 36 1 -0.000000193 -0.000000237 -0.000000142 37 1 -0.000000151 -0.000000767 -0.000000288 38 1 -0.000000240 -0.000001268 -0.000000535 39 1 -0.000000417 -0.000000962 -0.000000741 40 1 -0.000000297 -0.000000463 -0.000000480 41 1 -0.000000051 0.000000346 -0.000000019 42 1 0.000000163 0.000001190 0.000000402 43 1 0.000000287 0.000001213 0.000000584 44 1 0.000000354 0.000000297 0.000000548 45 1 0.000000268 -0.000000063 0.000000247 46 1 -0.000000340 0.000000449 -0.000000364 47 1 -0.000000302 0.000000703 -0.000000316 48 1 -0.000000227 0.000000782 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000040 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 2.86D-11 DEPred=-1.05D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.83796428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.044424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975541 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366906 -0.039970 4 8 0 1.081472 8.427450 4.474814 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117571 10.929026 5.949314 7 7 0 2.699234 12.613268 4.557538 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764180 4.213629 11.972956 10 6 0 3.042219 11.800596 5.588993 11 6 0 1.476791 12.202163 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377541 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183718 7.277527 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979995 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114990 6.362616 10.059540 22 6 0 0.815611 5.789132 10.909368 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268889 5.361913 9.013073 25 6 0 1.328598 5.934745 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292705 1.975276 28 6 0 1.296065 9.724348 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996885 11.854831 6.095003 33 1 0 0.828078 12.596889 3.501704 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069975 8.956135 37 1 0 -1.028788 6.770008 10.479512 38 1 0 0.624082 5.737023 11.975682 39 1 0 3.197519 4.971232 8.610946 40 1 0 1.519686 5.988973 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828077 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481165 6.499091 3.637254 47 1 0 -2.256677 6.513198 3.635049 48 1 0 -1.363556 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841715 0.000000 6 N 5.924569 5.184268 6.195319 3.083105 1.348469 7 N 7.625228 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684797 13.144407 9.009736 10.158731 10 C 7.206045 5.845276 6.167915 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800810 1.344810 12 C 4.083771 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521313 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568652 12.244536 7.975557 9.159454 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828841 6.073238 7.042211 22 C 6.069737 9.945708 11.625142 6.959517 7.950922 23 C 6.759702 10.211076 11.205365 6.762101 7.992370 24 C 6.292599 9.302076 9.900025 5.603862 7.127842 25 C 4.977783 7.982728 8.962362 4.465692 6.104519 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991425 6.920448 6.814220 4.782425 3.122707 33 H 6.776759 3.415753 5.039125 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732416 11.359619 6.576983 7.296838 38 H 6.766780 10.808881 12.674554 7.981893 8.802117 39 H 7.118226 9.741427 9.737783 5.790568 7.452467 40 H 4.921526 7.361524 7.951029 3.613993 5.602415 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149052 2.310302 6.145748 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570560 3.938629 5.954220 48 H 4.608688 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170177 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295084 4.407248 2.966601 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045156 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774983 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020390 8.031611 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236742 10.379951 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390009 6.842568 21 C 6.536848 8.789910 3.730630 4.829831 7.715269 22 C 7.260561 9.511183 4.874979 3.508204 8.330779 23 C 7.182161 9.390767 5.085883 2.591265 8.158197 24 C 6.356277 8.521686 4.248215 3.509325 7.333417 25 C 5.523114 7.716492 2.867577 4.831462 6.634428 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180075 11.507107 4.775505 28 C 5.483740 5.047999 6.529368 12.820885 5.623648 29 C 6.175332 5.506987 7.203679 13.910734 6.298123 30 C 5.915790 5.416894 6.684520 13.782180 6.205068 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643260 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243619 5.022888 1.912373 8.158651 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921495 3.349247 7.712525 8.190132 37 H 6.907945 9.116557 4.071850 5.633648 8.111541 38 H 8.093486 10.325592 5.833748 3.490123 9.132585 39 H 6.614067 8.664821 4.888200 3.492589 7.469707 40 H 5.108750 7.194921 2.520195 5.646024 6.196301 41 H 4.188006 4.537491 4.923208 10.699310 4.577862 42 H 7.122998 6.232871 8.277093 14.912509 7.123517 43 H 6.712351 6.088907 7.445593 14.694867 6.974687 44 H 3.258277 3.957385 4.081756 10.967689 4.116032 45 H 2.516942 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986134 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538474 7.736457 48 H 6.078365 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264953 3.667700 4.343322 19 C 10.368313 8.960330 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474197 21 C 8.374823 6.405203 6.524101 6.142546 6.763524 22 C 9.253535 7.483977 7.589956 7.340135 7.878862 23 C 9.250484 7.671632 7.622061 7.537870 7.927690 24 C 8.360666 6.825202 6.589766 6.593712 6.867654 25 C 7.383519 5.626585 5.334347 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534666 2.995184 27 C 3.717941 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621368 6.561137 6.817615 6.309319 7.040842 38 H 10.093684 8.347091 8.552889 8.271611 8.857398 39 H 8.606956 7.280583 6.930189 7.069573 7.210346 40 H 6.829392 5.136010 4.615307 4.607075 4.786767 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284736 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482588 7.761152 32 H 6.761398 7.935453 7.048818 8.888713 7.142675 33 H 5.722140 7.618957 7.213456 11.283117 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674446 3.407197 40 H 3.778867 4.033090 2.685432 4.591614 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661644 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874849 6.123346 45 H 2.552588 3.919491 3.531084 8.120788 4.475390 46 H 2.763942 4.792921 4.183512 8.565963 5.078976 47 H 2.689584 4.480674 4.392888 9.428870 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705352 27 C 8.696282 9.603537 9.356627 8.133943 7.049405 28 C 10.079066 10.986589 10.715479 9.471072 8.410980 29 C 10.840785 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969959 10.100846 10.180205 9.137468 7.875340 32 H 7.923982 8.372056 8.095484 7.325236 6.817645 33 H 9.097294 10.060775 10.115157 9.208474 8.151353 34 H 5.105029 5.998752 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166328 36 H 2.928442 4.248958 5.272060 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040584 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002672 44 H 7.090158 8.247365 8.557005 7.778496 6.542492 45 H 5.419007 6.518342 6.813477 6.092264 4.902042 46 H 6.434164 7.420869 7.299968 6.144542 4.914866 47 H 6.773743 7.929624 8.085241 7.122453 5.811281 48 H 7.826407 8.928558 8.928057 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608478 6.429636 7.194209 7.206751 33 H 3.141588 3.656984 4.065567 4.061791 3.593021 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336219 9.142083 10.511769 11.159769 10.518181 38 H 10.051641 10.628419 12.013636 12.845584 12.382240 39 H 8.137891 8.171037 9.453980 10.588990 10.571216 40 H 5.884062 6.111596 7.450807 8.461089 8.304402 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439412 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233583 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012216 4.960222 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739702 8.543081 5.218980 5.204583 37 H 9.141248 8.386700 9.278486 5.635010 6.814617 38 H 11.036386 9.131580 10.904480 7.023348 8.939196 39 H 9.432231 7.372441 9.479939 5.012385 8.078923 40 H 7.115637 6.447229 7.558656 2.743518 5.623992 41 H 3.368800 5.267284 4.217323 3.169806 4.519809 42 H 3.389592 7.975398 4.828798 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595574 3.788897 2.553411 3.023851 46 H 4.246711 7.401177 6.238240 2.643507 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063951 7.871553 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305983 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804675 10.087220 7.322784 5.421502 42 H 11.087156 12.242935 13.917232 11.564551 9.479898 43 H 9.721110 11.165610 13.133877 11.535417 9.225506 44 H 6.026060 7.104826 9.056880 8.291861 6.097299 45 H 4.824828 5.524793 7.339134 6.661954 4.586985 46 H 5.804355 6.869482 8.445809 6.372180 4.036744 47 H 5.371365 6.958473 8.858181 7.542245 5.155843 48 H 6.700587 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828770626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000031 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3115 1481. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000109 0.000000198 -0.000000000 2 9 0.000000245 0.000000816 0.000000467 3 9 -0.000000018 0.000000750 0.000000107 4 8 -0.000000000 0.000000096 -0.000000131 5 7 0.000000206 0.000000097 0.000000497 6 7 0.000000430 -0.000000432 0.000000334 7 7 0.000000461 -0.000000087 0.000000701 8 7 -0.000000149 -0.000000153 -0.000000143 9 7 -0.000000407 -0.000001682 -0.000000869 10 6 0.000000462 -0.000000401 0.000000594 11 6 0.000000543 -0.000000082 0.000000656 12 6 0.000000332 0.000000095 0.000000346 13 6 0.000000102 0.000000424 0.000000139 14 6 -0.000000062 0.000000404 -0.000000010 15 6 -0.000000237 0.000000608 -0.000000199 16 6 -0.000000105 0.000000214 -0.000000117 17 6 -0.000000026 -0.000000120 -0.000000270 18 6 -0.000000165 -0.000000295 -0.000000069 19 6 -0.000000411 -0.000001459 -0.000000796 20 6 -0.000000243 -0.000000545 -0.000000383 21 6 -0.000000189 -0.000000777 -0.000000506 22 6 -0.000000177 -0.000001099 -0.000000534 23 6 -0.000000369 -0.000001120 -0.000000610 24 6 -0.000000379 -0.000000927 -0.000000662 25 6 -0.000000316 -0.000000651 -0.000000463 26 6 0.000000112 0.000000525 0.000000229 27 6 0.000000069 0.000000514 0.000000081 28 6 0.000000001 0.000000776 0.000000225 29 6 0.000000165 0.000001006 0.000000372 30 6 0.000000230 0.000001017 0.000000445 31 6 0.000000108 0.000000847 0.000000357 32 1 0.000000484 -0.000000611 0.000000533 33 1 0.000000519 0.000000300 0.000000767 34 1 -0.000000076 -0.000000122 0.000000004 35 1 0.000000023 0.000000603 0.000000143 36 1 -0.000000069 -0.000000234 -0.000000218 37 1 -0.000000109 -0.000000733 -0.000000296 38 1 -0.000000216 -0.000001248 -0.000000528 39 1 -0.000000412 -0.000000984 -0.000000714 40 1 -0.000000315 -0.000000468 -0.000000516 41 1 -0.000000054 0.000000345 -0.000000005 42 1 0.000000162 0.000001178 0.000000440 43 1 0.000000282 0.000001208 0.000000604 44 1 0.000000323 0.000000282 0.000000485 45 1 0.000000213 -0.000000028 0.000000346 46 1 -0.000000310 0.000000454 -0.000000358 47 1 -0.000000332 0.000000687 -0.000000314 48 1 -0.000000221 0.000000816 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000029 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -6.46D-11 DEPred=-1.04D-11 R= 6.18D+00 Trust test= 6.18D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.30039167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.061316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382600 9.366915 -0.039968 4 8 0 1.081472 8.427445 4.474813 5 7 0 1.112728 11.201108 5.092209 6 7 0 2.117575 10.929016 5.949308 7 7 0 2.699224 12.613274 4.557545 8 7 0 -0.488850 7.381084 6.490148 9 7 0 3.764182 4.213637 11.972958 10 6 0 3.042219 11.800592 5.588989 11 6 0 1.476781 12.202168 4.271322 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341258 4.377538 15 6 0 -1.363537 7.116941 3.455190 16 6 0 -1.474794 7.893210 5.807157 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694080 11.262084 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114981 6.362638 10.059541 22 6 0 0.815620 5.789155 10.909370 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268879 5.361895 9.013070 25 6 0 1.328589 5.934726 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296068 9.724355 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996888 11.854826 6.094994 33 1 0 0.828062 12.596900 3.501722 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974567 4.140773 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028772 6.770046 10.479514 38 1 0 0.624098 5.737064 11.975686 39 1 0 3.197503 4.971199 8.610943 40 1 0 1.519669 5.988938 7.105919 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453412 10.828087 -0.975815 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940589 11.085157 4.835919 45 1 0 -0.253852 10.109008 6.146636 46 1 0 -0.481163 6.499088 3.637250 47 1 0 -2.256674 6.513194 3.635041 48 1 0 -1.363552 7.424951 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439567 3.884176 5.596077 2.841718 0.000000 6 N 5.924573 5.184266 6.195306 3.083100 1.348469 7 N 7.625227 5.329494 5.637040 4.488333 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371712 9 N 9.343262 12.684792 13.144407 9.009733 10.158723 10 C 7.206048 5.845272 6.167903 4.057591 2.080651 11 C 6.591852 4.021891 5.238930 3.800818 1.344810 12 C 4.083770 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712792 3.807187 5.595718 2.955523 5.048973 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244536 7.975554 9.159446 20 C 3.979953 7.629226 9.471604 4.749108 6.043871 21 C 4.695788 8.720687 10.828836 6.073230 7.042191 22 C 6.069738 9.945699 11.625136 6.959510 7.950903 23 C 6.759701 10.211072 11.205365 6.762099 7.992363 24 C 6.292598 9.302079 9.900031 5.603866 7.127850 25 C 4.977782 7.982732 8.962369 4.465698 6.104530 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833789 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599935 1.353007 4.065834 3.683852 3.679084 32 H 7.991430 6.920444 6.814204 4.782424 3.122707 33 H 6.776752 3.415749 5.039143 4.288995 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840439 37 H 4.419719 8.732400 11.359608 6.576970 7.296806 38 H 6.766781 10.808868 12.674545 7.981882 8.802090 39 H 7.118225 9.741434 9.737794 5.790578 7.452485 40 H 4.921524 7.361534 7.951043 3.614008 5.602441 41 H 6.555860 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149048 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839083 6.765770 2.721349 2.042557 46 H 4.205337 4.649288 5.472431 2.619522 5.173624 47 H 3.462978 4.387733 6.570562 3.938628 5.954221 48 H 4.608690 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170169 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329785 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407250 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722378 15 C 5.733296 6.923214 3.169513 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031609 2.305366 7.756216 7.336377 18 C 5.232960 7.358981 1.377499 6.858758 6.538024 19 C 8.236735 10.379948 6.482612 1.162374 9.093426 20 C 5.620831 7.858186 2.461103 5.390008 6.842567 21 C 6.536830 8.789890 3.730628 4.829831 7.715251 22 C 7.260543 9.511165 4.874977 3.508204 8.330761 23 C 7.182156 9.390764 5.085882 2.591265 8.158194 24 C 6.356286 8.521702 4.248215 3.509325 7.333431 25 C 5.523127 7.716510 2.867579 4.831462 6.634445 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398180 4.471401 5.180076 11.507105 4.775497 28 C 5.483728 5.047998 6.529368 12.820883 5.623638 29 C 6.175322 5.506983 7.203679 13.910732 6.298112 30 C 5.915782 5.416889 6.684519 13.782176 6.205059 31 C 4.908995 4.866020 5.359353 12.562634 5.432099 32 H 2.100039 2.150098 6.347626 9.643256 1.081838 33 H 3.230380 2.148552 6.153835 12.274434 3.145358 34 H 3.243616 5.022893 1.912373 8.158647 4.380867 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921492 3.349247 7.712523 8.190133 37 H 6.907916 9.116523 4.071846 5.633649 8.111510 38 H 8.093459 10.325563 5.833746 3.490123 9.132557 39 H 6.614086 8.664850 4.888202 3.492588 7.469734 40 H 5.108779 7.194957 2.520198 5.646024 6.196335 41 H 4.187994 4.537495 4.923208 10.699308 4.577855 42 H 7.122987 6.232867 8.277094 14.912507 7.123505 43 H 6.712344 6.088901 7.445593 14.694863 6.974679 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632345 6.953062 2.986135 9.629656 6.658037 47 H 6.632448 7.913465 3.468439 10.538478 7.736457 48 H 6.078359 6.931867 4.176264 11.318947 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479257 17 C 7.205942 4.782501 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343324 19 C 10.368307 8.960322 8.921260 8.914421 9.256572 20 C 7.381179 5.359473 5.277396 4.930074 5.474200 21 C 8.374802 6.405184 6.524092 6.142544 6.763529 22 C 9.253515 7.483960 7.589947 7.340133 7.878866 23 C 9.250479 7.671624 7.622057 7.537870 7.927692 24 C 8.360678 6.825204 6.589769 6.593713 6.867653 25 C 7.383533 5.626590 5.334352 5.232069 5.558023 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384358 2.658529 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124992 5.740454 5.871528 4.948571 5.669220 37 H 8.621334 6.561109 6.817600 6.309313 7.040847 38 H 10.093655 8.347068 8.552877 8.271607 8.857404 39 H 8.606980 7.280593 6.930197 7.069576 7.210345 40 H 6.829423 5.136028 4.615320 4.607078 4.786762 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722162 1.091281 2.188260 2.812210 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284733 6.757686 27 C 4.868815 7.231235 6.547115 10.517682 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761401 7.935457 7.048821 8.888711 7.142676 33 H 5.722139 7.618949 7.213452 11.283112 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135192 5.003137 9.874840 6.123338 45 H 2.552588 3.919487 3.531078 8.120778 4.475382 46 H 2.763942 4.792924 4.183514 8.565966 5.078978 47 H 2.689585 4.480678 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031555 9.072269 9.025010 7.915836 6.705358 27 C 8.696274 9.603531 9.356625 8.133948 7.049412 28 C 10.079059 10.986582 10.715478 9.471078 8.410986 29 C 10.840777 11.847950 11.703191 10.513527 9.372110 30 C 10.323617 11.430706 11.448782 10.353772 9.123397 31 C 8.969949 10.100837 10.180202 9.137471 7.875344 32 H 7.923965 8.372039 8.095483 7.325253 6.817664 33 H 9.097272 10.060755 10.115152 9.208486 8.151366 34 H 5.105021 5.998745 5.843246 4.725101 3.531865 35 H 6.800758 8.070039 8.397786 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662396 7.387668 6.404443 42 H 11.918154 12.914319 12.740725 11.530525 10.411045 43 H 11.054326 12.213619 12.314746 11.265672 10.002677 44 H 7.090137 8.247346 8.556995 7.778497 6.542495 45 H 5.418985 6.518323 6.813467 6.092266 4.902047 46 H 6.434169 7.420875 7.299971 6.144541 4.914864 47 H 6.773752 7.929633 8.085245 7.122452 5.811278 48 H 7.826410 8.928561 8.928058 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429621 7.194195 7.206741 33 H 3.141598 3.656999 4.065583 4.061802 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336205 9.142071 10.511756 11.159756 10.518167 38 H 10.051629 10.628408 12.013626 12.845572 12.382227 39 H 8.137900 8.171047 9.453991 10.589000 10.571225 40 H 5.884075 6.111610 7.450820 8.461101 8.304414 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711446 6.134564 5.430345 46 H 3.321330 3.651801 4.733617 5.439415 5.222379 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012216 4.960230 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849492 8.739706 8.543071 5.218979 5.204583 37 H 9.141233 8.386671 9.278450 5.634998 6.814610 38 H 11.036373 9.131553 10.904450 7.023338 8.939192 39 H 9.432239 7.372471 9.479963 5.012393 8.078926 40 H 7.115649 6.447265 7.558686 2.743533 5.623996 41 H 3.368800 5.267273 4.217341 3.169807 4.519809 42 H 3.389592 7.975383 4.828809 6.929638 6.059532 43 H 2.135645 7.996774 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023853 46 H 4.246713 7.401173 6.238249 2.643506 3.062083 47 H 4.425518 8.584371 6.822379 3.876357 2.513193 48 H 3.063952 7.871547 5.722866 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305993 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804664 10.087211 7.322796 5.421517 42 H 11.087156 12.242921 13.917220 11.564562 9.479910 43 H 9.721109 11.165594 13.133864 11.535425 9.225517 44 H 6.026053 7.104796 9.056855 8.291869 6.097313 45 H 4.824824 5.524762 7.339109 6.661962 4.587002 46 H 5.804358 6.869488 8.445816 6.372177 4.036738 47 H 5.371369 6.958486 8.858193 7.542240 5.155833 48 H 6.700589 8.106203 9.917878 8.081841 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891831 6.871889 5.983860 4.906835 4.821751 48 H 3.550199 5.130733 4.544282 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830479477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3101. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2452 1405. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000000 0.000000241 -0.000000051 2 9 0.000000261 0.000000813 0.000000486 3 9 -0.000000016 0.000000741 0.000000108 4 8 -0.000000058 0.000000084 0.000000015 5 7 0.000000463 -0.000000101 0.000000454 6 7 0.000000284 -0.000000261 0.000000459 7 7 0.000000571 -0.000000181 0.000000666 8 7 -0.000000133 -0.000000007 -0.000000234 9 7 -0.000000421 -0.000001705 -0.000000867 10 6 0.000000438 -0.000000428 0.000000557 11 6 0.000000434 0.000000136 0.000000666 12 6 0.000000215 0.000000134 0.000000383 13 6 0.000000039 0.000000223 0.000000137 14 6 -0.000000057 0.000000443 0.000000032 15 6 -0.000000241 0.000000605 -0.000000244 16 6 -0.000000060 0.000000167 -0.000000052 17 6 -0.000000168 -0.000000142 -0.000000100 18 6 -0.000000130 -0.000000265 -0.000000375 19 6 -0.000000538 -0.000001333 -0.000000918 20 6 -0.000000197 -0.000000582 -0.000000397 21 6 -0.000000172 -0.000000825 -0.000000273 22 6 -0.000000174 -0.000001127 -0.000000547 23 6 -0.000000254 -0.000001194 -0.000000622 24 6 -0.000000341 -0.000000931 -0.000000499 25 6 -0.000000220 -0.000000658 -0.000000522 26 6 0.000000082 0.000000553 0.000000204 27 6 -0.000000013 0.000000547 0.000000153 28 6 0.000000087 0.000000748 0.000000189 29 6 0.000000125 0.000001012 0.000000364 30 6 0.000000193 0.000001028 0.000000479 31 6 0.000000223 0.000000765 0.000000414 32 1 0.000000467 -0.000000619 0.000000535 33 1 0.000000515 0.000000291 0.000000733 34 1 -0.000000083 -0.000000014 -0.000000181 35 1 0.000000039 0.000000585 0.000000146 36 1 -0.000000150 -0.000000233 -0.000000173 37 1 -0.000000148 -0.000000760 -0.000000296 38 1 -0.000000250 -0.000001262 -0.000000553 39 1 -0.000000430 -0.000000952 -0.000000744 40 1 -0.000000305 -0.000000455 -0.000000501 41 1 -0.000000050 0.000000345 -0.000000013 42 1 0.000000162 0.000001185 0.000000416 43 1 0.000000285 0.000001211 0.000000592 44 1 0.000000344 0.000000296 0.000000524 45 1 0.000000246 -0.000000057 0.000000284 46 1 -0.000000328 0.000000450 -0.000000359 47 1 -0.000000311 0.000000699 -0.000000313 48 1 -0.000000225 0.000000790 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001705 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000033 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= 8.41D-11 DEPred=-4.06D-12 R=-2.07D+01 Trust test=-2.07D+01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.21605091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D11 -3.13508 -0.00000 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0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-8.469424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975544 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382594 9.366902 -0.039972 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112732 11.201112 5.092205 6 7 0 2.117570 10.929029 5.949316 7 7 0 2.699238 12.613265 4.557535 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764180 4.213627 11.972954 10 6 0 3.042221 11.800596 5.588994 11 6 0 1.476796 12.202160 4.271308 12 6 0 -0.110676 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363540 7.116946 3.455197 16 6 0 -1.474793 7.893219 5.807162 17 6 0 -2.183718 7.277529 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979995 4.694072 11.262082 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114994 6.362605 10.059540 22 6 0 0.815606 5.789120 10.909366 23 6 0 2.015263 5.284079 10.388634 24 6 0 2.268894 5.361924 9.013074 25 6 0 1.328603 5.934756 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724345 0.662983 29 6 0 0.330573 10.509347 0.053107 30 6 0 -0.787961 10.870526 0.796543 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996885 11.854832 6.095006 33 1 0 0.828085 12.596884 3.501697 34 1 0 0.904310 7.985733 5.327961 35 1 0 -2.211719 8.974573 4.140778 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028797 6.769988 10.479511 38 1 0 0.624073 5.737001 11.975679 39 1 0 3.197528 4.971251 8.610948 40 1 0 1.519695 5.988993 7.105928 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453406 10.828073 -0.975821 43 1 0 -1.576000 11.482664 0.371976 44 1 0 -0.940587 11.085167 4.835913 45 1 0 -0.253852 10.109020 6.146633 46 1 0 -0.481167 6.499093 3.637256 47 1 0 -2.256678 6.513200 3.635052 48 1 0 -1.363557 7.424953 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439569 3.884178 5.596080 2.841714 0.000000 6 N 5.924568 5.184269 6.195325 3.083106 1.348469 7 N 7.625229 5.329501 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144406 9.009736 10.158732 10 C 7.206045 5.845278 6.167919 4.057590 2.080651 11 C 6.591857 4.021896 5.238921 3.800806 1.344810 12 C 4.083773 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712790 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260118 17 C 1.713265 6.331303 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333792 19 C 8.183772 11.568652 12.244535 7.975557 9.159455 20 C 3.979954 7.629231 9.471604 4.749109 6.043878 21 C 4.695788 8.720702 10.828844 6.073242 7.042220 22 C 6.069737 9.945713 11.625144 6.959520 7.950931 23 C 6.759702 10.211077 11.205364 6.762101 7.992371 24 C 6.292599 9.302074 9.900021 5.603858 7.127836 25 C 4.977784 7.982725 8.962358 4.465688 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587693 4.076046 1.342557 4.032127 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991424 6.920450 6.814226 4.782425 3.122707 33 H 6.776762 3.415754 5.039117 4.288978 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285095 6.224170 3.355001 4.112744 36 H 2.448122 7.241672 10.601076 6.039942 6.840444 37 H 4.419718 8.732424 11.359624 6.576990 7.296854 38 H 6.766780 10.808888 12.674558 7.981898 8.802130 39 H 7.118227 9.741422 9.737776 5.790562 7.452455 40 H 4.921527 7.361518 7.951022 3.613983 5.602400 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115129 43 H 7.361161 2.554501 4.507395 5.764526 5.439587 44 H 4.149054 2.310302 6.145748 3.358953 2.072497 45 H 3.492323 3.839081 6.765772 2.721349 2.042556 46 H 4.205335 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877630 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424526 0.000000 9 N 9.170178 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941744 0.000000 11 C 2.201628 1.321097 5.659481 11.329791 2.085211 12 C 2.430539 3.599551 3.369463 10.037001 3.469098 13 C 3.295085 4.407247 2.966601 10.004536 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733300 6.923210 3.169513 10.357363 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236743 10.379951 6.482613 1.162374 9.093430 20 C 5.620834 7.858188 2.461103 5.390008 6.842568 21 C 6.536857 8.789920 3.730631 4.829831 7.715279 22 C 7.260569 9.511192 4.874980 3.508203 8.330788 23 C 7.182163 9.390767 5.085883 2.591264 8.158197 24 C 6.356270 8.521677 4.248214 3.509325 7.333407 25 C 5.523106 7.716482 2.867576 4.831462 6.634417 26 C 4.024348 4.365368 4.423074 11.339434 4.652806 27 C 4.398196 4.471399 5.180075 11.507107 4.775507 28 C 5.483744 5.047999 6.529368 12.820884 5.623652 29 C 6.175336 5.506988 7.203679 13.910734 6.298127 30 C 5.915793 5.416896 6.684520 13.782180 6.205071 31 C 4.909004 4.866025 5.359354 12.562638 5.432108 32 H 2.100039 2.150098 6.347621 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274440 3.145358 34 H 3.243620 5.022885 1.912373 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921497 3.349247 7.712525 8.190132 37 H 6.907960 9.116575 4.071852 5.633648 8.111558 38 H 8.093499 10.325607 5.833749 3.490123 9.132599 39 H 6.614053 8.664803 4.888198 3.492589 7.469690 40 H 5.108733 7.194901 2.520192 5.646024 6.196281 41 H 4.188011 4.537488 4.923207 10.699309 4.577864 42 H 7.123002 6.232873 8.277093 14.912508 7.123521 43 H 6.712354 6.088910 7.445594 14.694867 6.974691 44 H 3.258277 3.957386 4.081758 10.967692 4.116032 45 H 2.516941 4.185358 2.759496 9.211203 3.746530 46 H 5.632352 6.953056 2.986134 9.629652 6.658038 47 H 6.632451 7.913461 3.468437 10.538472 7.736457 48 H 6.078367 6.931865 4.176264 11.318944 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782508 4.812233 3.912267 4.669649 18 C 6.666156 4.379555 4.264953 3.667700 4.343321 19 C 10.368313 8.960332 8.921265 8.914421 9.256569 20 C 7.381184 5.359483 5.277400 4.930074 5.474197 21 C 8.374833 6.405212 6.524106 6.142548 6.763522 22 C 9.253544 7.483985 7.589960 7.340136 7.878860 23 C 9.250485 7.671635 7.622061 7.537870 7.927689 24 C 8.360658 6.825199 6.589763 6.593711 6.867654 25 C 7.383510 5.626581 5.334344 5.232066 5.558025 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856943 3.581277 4.861182 5.902128 34 H 4.384349 2.658529 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125001 5.740461 5.871530 4.948571 5.669216 37 H 8.621385 6.561151 6.817623 6.309321 7.040839 38 H 10.093698 8.347102 8.552895 8.271612 8.857396 39 H 8.606941 7.280575 6.930183 7.069571 7.210347 40 H 6.829375 5.135999 4.615299 4.607072 4.786769 41 H 4.007826 3.822480 2.724038 3.860046 3.813595 42 H 5.519765 6.129056 5.434472 6.172760 6.058686 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761397 7.935453 7.048817 8.888713 7.142675 33 H 5.722140 7.618960 7.213458 11.283117 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673442 3.406810 39 H 6.183016 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033091 2.685433 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866469 44 H 3.378940 5.135202 5.003147 9.874852 6.123349 45 H 2.552589 3.919494 3.531087 8.120791 4.475393 46 H 2.763942 4.792920 4.183511 8.565962 5.078975 47 H 2.689584 4.480672 4.392887 9.428868 5.578469 48 H 3.434301 5.703893 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031568 9.072281 9.025013 7.915829 6.705349 27 C 8.696285 9.603540 9.356627 8.133940 7.049402 28 C 10.079070 10.986592 10.715479 9.471069 8.410976 29 C 10.840788 11.847961 11.703193 10.513519 9.372101 30 C 10.323630 11.430718 11.448785 10.353765 9.123389 31 C 8.969963 10.100850 10.180206 9.137465 7.875337 32 H 7.923991 8.372065 8.095484 7.325226 6.817634 33 H 9.097304 10.060784 10.115158 9.208467 8.151345 34 H 5.105033 5.998755 5.843249 4.725095 3.531856 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662396 7.387658 6.404432 42 H 11.918165 12.914329 12.740726 11.530516 10.411035 43 H 11.054339 12.213632 12.314749 11.265666 10.002669 44 H 7.090167 8.247373 8.557008 7.778493 6.542489 45 H 5.419016 6.518351 6.813480 6.092262 4.902038 46 H 6.434161 7.420867 7.299967 6.144542 4.914867 47 H 6.773738 7.929620 8.085239 7.122455 5.811283 48 H 7.826405 8.928556 8.928056 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608482 6.429641 7.194214 7.206755 33 H 3.141584 3.656976 4.065560 4.061785 3.593018 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209193 37 H 8.336227 9.142090 10.511775 11.159776 10.518189 38 H 10.051647 10.628424 12.013641 12.845589 12.382245 39 H 8.137885 8.171030 9.453974 10.588984 10.571211 40 H 5.884054 6.111588 7.450799 8.461082 8.304395 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723488 5.636187 5.957633 5.403754 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471034 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012216 4.960218 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849494 8.739701 8.543085 5.218980 5.204583 37 H 9.141256 8.386716 9.278504 5.635016 6.814620 38 H 11.036391 9.131595 10.904494 7.023352 8.939198 39 H 9.432226 7.372423 9.479925 5.012380 8.078921 40 H 7.115630 6.447209 7.558640 2.743508 5.623990 41 H 3.368800 5.267288 4.217315 3.169807 4.519809 42 H 3.389592 7.975404 4.828793 6.929638 6.059532 43 H 2.135646 7.996788 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682093 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553411 3.023850 46 H 4.246711 7.401177 6.238235 2.643507 3.062083 47 H 4.425517 8.584373 6.822372 3.876356 2.513193 48 H 3.063950 7.871555 5.722855 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305978 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762731 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804681 10.087224 7.322777 5.421494 42 H 11.087156 12.242941 13.917237 11.564545 9.479891 43 H 9.721111 11.165617 13.133883 11.535411 9.225500 44 H 6.026063 7.104840 9.056892 8.291854 6.097290 45 H 4.824830 5.524808 7.339146 6.661947 4.586975 46 H 5.804354 6.869478 8.445805 6.372182 4.036748 47 H 5.371363 6.958467 8.858175 7.542248 5.155848 48 H 6.700585 8.106198 9.917872 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762345 4.402297 47 H 4.891829 6.871887 5.983858 4.906837 4.821750 48 H 3.550199 5.130730 4.544279 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828647170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2998 885. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000126 0.000000190 0.000000024 2 9 0.000000231 0.000000821 0.000000472 3 9 -0.000000008 0.000000748 0.000000101 4 8 -0.000000015 0.000000076 -0.000000113 5 7 0.000000186 0.000000022 0.000000544 6 7 0.000000450 -0.000000403 0.000000324 7 7 0.000000532 -0.000000113 0.000000763 8 7 -0.000000181 -0.000000110 -0.000000226 9 7 -0.000000450 -0.000001656 -0.000000907 10 6 0.000000442 -0.000000380 0.000000549 11 6 0.000000534 -0.000000041 0.000000647 12 6 0.000000320 0.000000094 0.000000352 13 6 0.000000093 0.000000406 0.000000131 14 6 -0.000000058 0.000000423 -0.000000013 15 6 -0.000000237 0.000000601 -0.000000197 16 6 0.000000010 0.000000167 -0.000000074 17 6 -0.000000093 -0.000000112 -0.000000252 18 6 -0.000000185 -0.000000276 -0.000000123 19 6 -0.000000284 -0.000001537 -0.000000683 20 6 -0.000000221 -0.000000563 -0.000000339 21 6 -0.000000217 -0.000000769 -0.000000492 22 6 -0.000000249 -0.000001066 -0.000000521 23 6 -0.000000377 -0.000001116 -0.000000603 24 6 -0.000000371 -0.000000918 -0.000000741 25 6 -0.000000308 -0.000000645 -0.000000514 26 6 0.000000105 0.000000535 0.000000226 27 6 0.000000051 0.000000519 0.000000099 28 6 -0.000000002 0.000000776 0.000000231 29 6 0.000000161 0.000001010 0.000000368 30 6 0.000000232 0.000001015 0.000000446 31 6 0.000000152 0.000000824 0.000000361 32 1 0.000000467 -0.000000615 0.000000525 33 1 0.000000493 0.000000314 0.000000741 34 1 -0.000000066 -0.000000101 -0.000000025 35 1 0.000000019 0.000000603 0.000000145 36 1 -0.000000064 -0.000000233 -0.000000213 37 1 -0.000000097 -0.000000734 -0.000000301 38 1 -0.000000212 -0.000001246 -0.000000508 39 1 -0.000000397 -0.000000997 -0.000000719 40 1 -0.000000323 -0.000000472 -0.000000503 41 1 -0.000000051 0.000000345 -0.000000007 42 1 0.000000163 0.000001179 0.000000438 43 1 0.000000278 0.000001211 0.000000604 44 1 0.000000328 0.000000286 0.000000479 45 1 0.000000215 -0.000000020 0.000000342 46 1 -0.000000318 0.000000458 -0.000000358 47 1 -0.000000330 0.000000688 -0.000000315 48 1 -0.000000221 0.000000813 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000509 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 0.000000029 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= -4.64D-11 DEPred=-8.47D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.71022813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.234046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975535 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929016 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213638 11.972957 10 6 0 3.042220 11.800591 5.588990 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362633 10.059541 22 6 0 0.815618 5.789150 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268882 5.361901 9.013071 25 6 0 1.328591 5.934731 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796546 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996888 11.854824 6.094996 33 1 0 0.828066 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028776 6.770037 10.479513 38 1 0 0.624094 5.737055 11.975685 39 1 0 3.197507 4.971209 8.610943 40 1 0 1.519674 5.988947 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453412 10.828086 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940589 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513195 3.635042 48 1 0 -1.363553 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884177 5.596077 2.841717 0.000000 6 N 5.924573 5.184267 6.195308 3.083100 1.348469 7 N 7.625228 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684793 13.144405 9.009733 10.158722 10 C 7.206048 5.845274 6.167905 4.057590 2.080651 11 C 6.591853 4.021893 5.238929 3.800816 1.344810 12 C 4.083771 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568648 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042194 22 C 6.069738 9.945701 11.625137 6.959511 7.950906 23 C 6.759702 10.211073 11.205364 6.762098 7.992362 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991429 6.920445 6.814206 4.782423 3.122707 33 H 6.776755 3.415751 5.039139 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039942 6.840440 37 H 4.419719 8.732403 11.359610 6.576973 7.296813 38 H 6.766781 10.808871 12.674547 7.981884 8.802095 39 H 7.118225 9.741432 9.737790 5.790574 7.452478 40 H 4.921525 7.361531 7.951039 3.614004 5.602433 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149050 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472430 2.619523 5.173623 47 H 3.462977 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424528 0.000000 9 N 9.170167 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329783 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045154 5.722378 15 C 5.733296 6.923213 3.169514 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020391 8.031610 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236733 10.379945 6.482612 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536832 8.789894 3.730628 4.829831 7.715254 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182154 9.390761 5.085882 2.591265 8.158191 24 C 6.356280 8.521695 4.248215 3.509325 7.333424 25 C 5.523121 7.716503 2.867578 4.831462 6.634438 26 C 4.024339 4.365369 4.423073 11.339430 4.652800 27 C 4.398182 4.471400 5.180076 11.507104 4.775498 28 C 5.483730 5.047998 6.529368 12.820882 5.623640 29 C 6.175324 5.506984 7.203679 13.910731 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908997 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243616 5.022891 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921493 3.349247 7.712524 8.190133 37 H 6.907922 9.116530 4.071846 5.633649 8.111516 38 H 8.093464 10.325567 5.833746 3.490123 9.132561 39 H 6.614077 8.664839 4.888201 3.492588 7.469723 40 H 5.108769 7.194945 2.520197 5.646024 6.196323 41 H 4.187996 4.537493 4.923208 10.699307 4.577855 42 H 7.122989 6.232868 8.277094 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986135 9.629656 6.658036 47 H 6.632448 7.913464 3.468439 10.538479 7.736456 48 H 6.078360 6.931866 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368306 8.960322 8.921260 8.914421 9.256572 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374805 6.405188 6.524093 6.142544 6.763528 22 C 9.253518 7.483963 7.589949 7.340133 7.878866 23 C 9.250478 7.671625 7.622057 7.537870 7.927693 24 C 8.360672 6.825202 6.589768 6.593713 6.867654 25 C 7.383527 5.626587 5.334350 5.232068 5.558024 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081116 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124993 5.740456 5.871528 4.948571 5.669219 37 H 8.621341 6.561115 6.817603 6.309315 7.040846 38 H 10.093660 8.347072 8.552879 8.271608 8.857403 39 H 8.606971 7.280588 6.930194 7.069575 7.210346 40 H 6.829413 5.136022 4.615316 4.607077 4.786764 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935456 7.048819 8.888707 7.142674 33 H 5.722139 7.618951 7.213452 11.283110 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874840 6.123339 45 H 2.552588 3.919488 3.531079 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565966 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049410 28 C 10.079061 10.986583 10.715478 9.471075 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372108 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100839 10.180202 9.137470 7.875343 32 H 7.923967 8.372041 8.095479 7.325245 6.817656 33 H 9.097275 10.060758 10.115151 9.208481 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070040 8.397787 7.540983 6.166330 36 H 2.928444 4.248960 5.272058 5.286501 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040578 8.662396 7.387665 6.404440 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265671 10.002675 44 H 7.090142 8.247349 8.556996 7.778495 6.542494 45 H 5.418990 6.518326 6.813468 6.092264 4.902044 46 H 6.434169 7.420874 7.299971 6.144542 4.914866 47 H 6.773751 7.929632 8.085245 7.122454 5.811280 48 H 7.826409 8.928561 8.928059 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141597 3.656996 4.065580 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294927 8.307421 9.594866 10.024135 9.209192 37 H 8.336208 9.142073 10.511759 11.159759 10.518170 38 H 10.051632 10.628410 12.013627 12.845574 12.382230 39 H 8.137897 8.171044 9.453987 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461098 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651801 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012215 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739705 8.543073 5.218980 5.204583 37 H 9.141236 8.386677 9.278458 5.635001 6.814612 38 H 11.036375 9.131557 10.904455 7.023340 8.939193 39 H 9.432236 7.372459 9.479955 5.012390 8.078925 40 H 7.115645 6.447253 7.558677 2.743528 5.623995 41 H 3.368800 5.267274 4.217337 3.169807 4.519809 42 H 3.389592 7.975386 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876357 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087212 7.322792 5.421513 42 H 11.087156 12.242924 13.917223 11.564558 9.479907 43 H 9.721110 11.165598 13.133866 11.535422 9.225514 44 H 6.026055 7.104803 9.056860 8.291865 6.097309 45 H 4.824825 5.524769 7.339114 6.661958 4.586996 46 H 5.804357 6.869487 8.445815 6.372179 4.036740 47 H 5.371368 6.958483 8.858191 7.542243 5.155836 48 H 6.700589 8.106203 9.917877 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830648812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000028 0.000000268 -0.000000102 2 9 0.000000272 0.000000811 0.000000483 3 9 0.000000001 0.000000736 0.000000095 4 8 -0.000000090 0.000000069 0.000000064 5 7 0.000000560 -0.000000123 0.000000498 6 7 0.000000208 -0.000000225 0.000000398 7 7 0.000000626 -0.000000137 0.000000642 8 7 -0.000000252 0.000000029 -0.000000250 9 7 -0.000000477 -0.000001673 -0.000000917 10 6 0.000000433 -0.000000473 0.000000595 11 6 0.000000327 0.000000104 0.000000672 12 6 0.000000214 0.000000164 0.000000396 13 6 0.000000020 0.000000200 0.000000109 14 6 -0.000000077 0.000000454 0.000000067 15 6 -0.000000240 0.000000613 -0.000000242 16 6 0.000000060 0.000000123 -0.000000009 17 6 -0.000000175 -0.000000156 -0.000000058 18 6 -0.000000019 -0.000000260 -0.000000460 19 6 -0.000000311 -0.000001467 -0.000000711 20 6 -0.000000193 -0.000000593 -0.000000396 21 6 -0.000000180 -0.000000816 -0.000000300 22 6 -0.000000291 -0.000001078 -0.000000505 23 6 -0.000000334 -0.000001146 -0.000000715 24 6 -0.000000335 -0.000000916 -0.000000623 25 6 -0.000000265 -0.000000635 -0.000000530 26 6 0.000000082 0.000000562 0.000000186 27 6 -0.000000053 0.000000558 0.000000187 28 6 0.000000100 0.000000736 0.000000204 29 6 0.000000122 0.000001022 0.000000343 30 6 0.000000164 0.000001036 0.000000506 31 6 0.000000263 0.000000728 0.000000438 32 1 0.000000485 -0.000000613 0.000000539 33 1 0.000000526 0.000000296 0.000000735 34 1 -0.000000065 0.000000005 -0.000000222 35 1 0.000000051 0.000000577 0.000000143 36 1 -0.000000175 -0.000000241 -0.000000145 37 1 -0.000000146 -0.000000764 -0.000000289 38 1 -0.000000237 -0.000001270 -0.000000525 39 1 -0.000000406 -0.000000968 -0.000000735 40 1 -0.000000301 -0.000000461 -0.000000482 41 1 -0.000000050 0.000000349 -0.000000023 42 1 0.000000164 0.000001189 0.000000406 43 1 0.000000285 0.000001213 0.000000586 44 1 0.000000356 0.000000289 0.000000532 45 1 0.000000248 -0.000000049 0.000000258 46 1 -0.000000336 0.000000450 -0.000000364 47 1 -0.000000306 0.000000699 -0.000000317 48 1 -0.000000226 0.000000783 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000510 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 0.000000036 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 1.05D-11 DEPred=-6.23D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.25491294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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 0.000018 0.000004 NO Predicted change in Energy=-7.948044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975543 6.693357 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366901 -0.039972 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112733 11.201111 5.092205 6 7 0 2.117570 10.929028 5.949318 7 7 0 2.699242 12.613262 4.557536 8 7 0 -0.488849 7.381093 6.490152 9 7 0 3.764182 4.213629 11.972955 10 6 0 3.042222 11.800593 5.588995 11 6 0 1.476799 12.202159 4.271308 12 6 0 -0.110675 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363542 7.116947 3.455197 16 6 0 -1.474793 7.893220 5.807162 17 6 0 -2.183719 7.277528 8.049448 18 6 0 -0.864189 7.032604 7.768893 19 6 0 2.979996 4.694074 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114996 6.362602 10.059539 22 6 0 0.815604 5.789117 10.909366 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268896 5.361929 9.013075 25 6 0 1.328605 5.934761 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296062 9.724344 0.662983 29 6 0 0.330572 10.509347 0.053106 30 6 0 -0.787961 10.870526 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996886 11.854829 6.095009 33 1 0 0.828089 12.596882 3.501695 34 1 0 0.904309 7.985734 5.327961 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733752 7.069975 8.956136 37 1 0 -1.028801 6.769981 10.479510 38 1 0 0.624070 5.736995 11.975678 39 1 0 3.197532 4.971259 8.610949 40 1 0 1.519699 5.989000 7.105929 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453405 10.828072 -0.975821 43 1 0 -1.576000 11.482664 0.371976 44 1 0 -0.940586 11.085169 4.835912 45 1 0 -0.253853 10.109021 6.146633 46 1 0 -0.481168 6.499093 3.637256 47 1 0 -2.256679 6.513201 3.635052 48 1 0 -1.363559 7.424954 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439570 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184270 6.195327 3.083106 1.348469 7 N 7.625230 5.329503 5.637039 4.488322 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158731 10 C 7.206045 5.845279 6.167920 4.057589 2.080651 11 C 6.591859 4.021898 5.238920 3.800804 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159454 20 C 3.979954 7.629231 9.471603 4.749109 6.043877 21 C 4.695788 8.720703 10.828845 6.073243 7.042222 22 C 6.069737 9.945714 11.625145 6.959522 7.950932 23 C 6.759702 10.211077 11.205364 6.762101 7.992370 24 C 6.292599 9.302073 9.900020 5.603857 7.127832 25 C 4.977784 7.982724 8.962357 4.465687 6.104508 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814229 4.782425 3.122707 33 H 6.776764 3.415756 5.039114 4.288976 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241673 10.601076 6.039942 6.840445 37 H 4.419718 8.732427 11.359626 6.576992 7.296858 38 H 6.766780 10.808889 12.674560 7.981899 8.802133 39 H 7.118227 9.741421 9.737773 5.790560 7.452449 40 H 4.921528 7.361516 7.951019 3.613980 5.602393 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472427 2.619525 5.173623 47 H 3.462973 4.387731 6.570559 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170176 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430539 3.599551 3.369463 10.037001 3.469098 13 C 3.295085 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733300 6.923210 3.169513 10.357364 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538021 19 C 8.236741 10.379947 6.482613 1.162374 9.093427 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536858 8.789922 3.730632 4.829831 7.715280 22 C 7.260570 9.511193 4.874980 3.508204 8.330787 23 C 7.182160 9.390763 5.085883 2.591265 8.158193 24 C 6.356265 8.521670 4.248214 3.509325 7.333400 25 C 5.523100 7.716476 2.867576 4.831462 6.634411 26 C 4.024349 4.365369 4.423074 11.339434 4.652807 27 C 4.398197 4.471399 5.180075 11.507107 4.775509 28 C 5.483746 5.047999 6.529367 12.820884 5.623654 29 C 6.175338 5.506990 7.203678 13.910734 6.298129 30 C 5.915795 5.416898 6.684520 13.782180 6.205073 31 C 4.909005 4.866027 5.359354 12.562639 5.432109 32 H 2.100039 2.150098 6.347619 9.643254 1.081838 33 H 3.230380 2.148552 6.153833 12.274438 3.145358 34 H 3.243619 5.022883 1.912372 8.158651 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889743 8.921498 3.349247 7.712526 8.190132 37 H 6.907963 9.116579 4.071852 5.633648 8.111561 38 H 8.093501 10.325610 5.833750 3.490123 9.132601 39 H 6.614046 8.664794 4.888198 3.492589 7.469681 40 H 5.108725 7.194892 2.520192 5.646024 6.196271 41 H 4.188012 4.537487 4.923207 10.699309 4.577865 42 H 7.123004 6.232875 8.277093 14.912508 7.123524 43 H 6.712355 6.088912 7.445594 14.694867 6.974693 44 H 3.258276 3.957386 4.081758 10.967692 4.116032 45 H 2.516941 4.185358 2.759496 9.211204 3.746530 46 H 5.632352 6.953055 2.986135 9.629653 6.658038 47 H 6.632451 7.913461 3.468438 10.538473 7.736457 48 H 6.078367 6.931865 4.176264 11.318946 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205951 4.782510 4.812233 3.912267 4.669649 18 C 6.666155 4.379556 4.264954 3.667700 4.343321 19 C 10.368311 8.960333 8.921265 8.914422 9.256570 20 C 7.381183 5.359483 5.277400 4.930074 5.474197 21 C 8.374835 6.405214 6.524107 6.142548 6.763522 22 C 9.253545 7.483987 7.589961 7.340136 7.878860 23 C 9.250483 7.671635 7.622062 7.537871 7.927690 24 C 8.360653 6.825197 6.589762 6.593711 6.867656 25 C 7.383506 5.626579 5.334343 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717937 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211920 6.626285 7.625635 33 H 1.081173 2.856943 3.581276 4.861182 5.902127 34 H 4.384347 2.658529 1.921932 2.474183 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125002 5.740463 5.871530 4.948571 5.669216 37 H 8.621390 6.561155 6.817625 6.309322 7.040839 38 H 10.093701 8.347105 8.552897 8.271613 8.857396 39 H 8.606934 7.280572 6.930181 7.069571 7.210349 40 H 6.829367 5.135995 4.615296 4.607072 4.786771 41 H 4.007824 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004203 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063053 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482588 7.761153 32 H 6.761396 7.935452 7.048815 8.888708 7.142671 33 H 5.722140 7.618962 7.213458 11.283115 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939029 37 H 4.826118 2.737999 2.728280 4.581731 2.162463 38 H 6.863317 5.066774 4.646563 2.673443 3.406810 39 H 6.183016 5.881497 4.632037 2.674446 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514261 8.774741 8.661645 13.617506 9.866469 44 H 3.378941 5.135204 5.003149 9.874853 6.123350 45 H 2.552589 3.919495 3.531088 8.120792 4.475394 46 H 2.763942 4.792920 4.183511 8.565964 5.078975 47 H 2.689584 4.480671 4.392887 9.428870 5.578470 48 H 3.434301 5.703893 5.399616 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031570 9.072282 9.025013 7.915827 6.705348 27 C 8.696286 9.603541 9.356626 8.133938 7.049400 28 C 10.079071 10.986593 10.715479 9.471067 8.410974 29 C 10.840790 11.847962 11.703193 10.513517 9.372100 30 C 10.323632 11.430719 11.448785 10.353764 9.123388 31 C 8.969964 10.100851 10.180206 9.137464 7.875335 32 H 7.923991 8.372064 8.095479 7.325218 6.817627 33 H 9.097306 10.060786 10.115156 9.208463 8.151340 34 H 5.105034 5.998756 5.843249 4.725094 3.531854 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928439 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247980 9.040587 8.662396 7.387657 6.404430 42 H 11.918166 12.914330 12.740726 11.530515 10.411034 43 H 11.054341 12.213633 12.314750 11.265665 10.002668 44 H 7.090170 8.247376 8.557008 7.778492 6.542487 45 H 5.419019 6.518354 6.813481 6.092260 4.902037 46 H 6.434161 7.420867 7.299968 6.144544 4.914869 47 H 6.773738 7.929619 8.085240 7.122457 5.811285 48 H 7.826405 8.928557 8.928057 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608484 6.429644 7.194217 7.206758 33 H 3.141583 3.656974 4.065558 4.061784 3.593018 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336229 9.142092 10.511777 11.159778 10.518191 38 H 10.051648 10.628425 12.013642 12.845590 12.382247 39 H 8.137883 8.171028 9.453971 10.588982 10.571209 40 H 5.884052 6.111586 7.450796 8.461079 8.304393 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321328 3.651798 4.733613 5.439410 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012214 4.960217 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849494 8.739700 8.543087 5.218980 5.204583 37 H 9.141258 8.386719 9.278509 5.635018 6.814621 38 H 11.036393 9.131596 10.904497 7.023354 8.939199 39 H 9.432224 7.372412 9.479919 5.012378 8.078921 40 H 7.115628 6.447198 7.558633 2.743504 5.623989 41 H 3.368800 5.267290 4.217313 3.169806 4.519809 42 H 3.389592 7.975407 4.828792 6.929638 6.059533 43 H 2.135646 7.996791 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682093 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246710 7.401177 6.238234 2.643508 3.062083 47 H 4.425517 8.584372 6.822372 3.876357 2.513193 48 H 3.063950 7.871555 5.722854 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305976 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301102 4.958710 4.304702 0.000000 40 H 4.762731 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804683 10.087226 7.322775 5.421491 42 H 11.087156 12.242943 13.917238 11.564543 9.479888 43 H 9.721112 11.165619 13.133884 11.535410 9.225498 44 H 6.026066 7.104845 9.056896 8.291852 6.097287 45 H 4.824832 5.524813 7.339150 6.661944 4.586971 46 H 5.804354 6.869478 8.445805 6.372184 4.036751 47 H 5.371362 6.958465 8.858174 7.542251 5.155851 48 H 6.700585 8.106198 9.917872 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762345 4.402297 47 H 4.891830 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130730 4.544278 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828668208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000027 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2607 2515. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 0.000000180 0.000000046 2 9 0.000000224 0.000000822 0.000000479 3 9 -0.000000024 0.000000752 0.000000115 4 8 -0.000000001 0.000000076 -0.000000132 5 7 0.000000180 0.000000047 0.000000505 6 7 0.000000453 -0.000000435 0.000000361 7 7 0.000000474 -0.000000133 0.000000750 8 7 -0.000000092 -0.000000167 -0.000000132 9 7 -0.000000411 -0.000001680 -0.000000872 10 6 0.000000463 -0.000000354 0.000000534 11 6 0.000000570 -0.000000019 0.000000651 12 6 0.000000322 0.000000093 0.000000342 13 6 0.000000108 0.000000396 0.000000157 14 6 -0.000000039 0.000000415 -0.000000041 15 6 -0.000000242 0.000000604 -0.000000199 16 6 -0.000000099 0.000000218 -0.000000135 17 6 -0.000000033 -0.000000117 -0.000000276 18 6 -0.000000237 -0.000000288 -0.000000045 19 6 -0.000000371 -0.000001484 -0.000000763 20 6 -0.000000237 -0.000000551 -0.000000360 21 6 -0.000000194 -0.000000772 -0.000000527 22 6 -0.000000228 -0.000001075 -0.000000527 23 6 -0.000000373 -0.000001118 -0.000000606 24 6 -0.000000364 -0.000000927 -0.000000706 25 6 -0.000000337 -0.000000639 -0.000000472 26 6 0.000000107 0.000000529 0.000000240 27 6 0.000000088 0.000000510 0.000000065 28 6 -0.000000011 0.000000789 0.000000213 29 6 0.000000167 0.000000999 0.000000386 30 6 0.000000249 0.000001012 0.000000430 31 6 0.000000113 0.000000855 0.000000337 32 1 0.000000465 -0.000000619 0.000000527 33 1 0.000000503 0.000000306 0.000000758 34 1 -0.000000083 -0.000000101 -0.000000014 35 1 0.000000012 0.000000615 0.000000144 36 1 -0.000000051 -0.000000226 -0.000000247 37 1 -0.000000091 -0.000000735 -0.000000297 38 1 -0.000000207 -0.000001245 -0.000000518 39 1 -0.000000403 -0.000000997 -0.000000714 40 1 -0.000000314 -0.000000477 -0.000000515 41 1 -0.000000051 0.000000343 -0.000000001 42 1 0.000000161 0.000001178 0.000000448 43 1 0.000000282 0.000001208 0.000000608 44 1 0.000000321 0.000000288 0.000000474 45 1 0.000000205 -0.000000033 0.000000363 46 1 -0.000000305 0.000000454 -0.000000353 47 1 -0.000000334 0.000000689 -0.000000310 48 1 -0.000000221 0.000000819 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001680 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.23D-11 DEPred=-7.95D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.13311983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 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0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.819467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975534 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427445 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929015 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213639 11.972958 10 6 0 3.042221 11.800590 5.588989 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268882 5.361902 9.013071 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732748 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724354 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854822 6.094995 33 1 0 0.828067 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069968 8.956132 37 1 0 -1.028777 6.770035 10.479513 38 1 0 0.624094 5.737054 11.975685 39 1 0 3.197508 4.971211 8.610944 40 1 0 1.519674 5.988949 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513196 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884177 5.596077 2.841717 0.000000 6 N 5.924574 5.184267 6.195308 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684792 13.144406 9.009733 10.158721 10 C 7.206049 5.845274 6.167904 4.057590 2.080651 11 C 6.591854 4.021893 5.238929 3.800816 1.344810 12 C 4.083772 3.010825 5.824291 2.419701 1.444407 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345490 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042194 22 C 6.069738 9.945701 11.625137 6.959511 7.950906 23 C 6.759702 10.211072 11.205365 6.762098 7.992362 24 C 6.292598 9.302077 9.900029 5.603864 7.127844 25 C 4.977783 7.982730 8.962367 4.465696 6.104524 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991430 6.920445 6.814205 4.782423 3.122707 33 H 6.776755 3.415751 5.039139 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840440 37 H 4.419719 8.732403 11.359610 6.576974 7.296813 38 H 6.766781 10.808871 12.674547 7.981885 8.802095 39 H 7.118225 9.741431 9.737791 5.790574 7.452476 40 H 4.921525 7.361530 7.951039 3.614003 5.602431 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954220 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170166 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941735 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369459 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286283 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031610 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379945 6.482613 1.162374 9.093423 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789894 3.730628 4.829831 7.715254 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182153 9.390761 5.085882 2.591265 8.158190 24 C 6.356279 8.521694 4.248215 3.509325 7.333422 25 C 5.523120 7.716502 2.867578 4.831462 6.634436 26 C 4.024339 4.365369 4.423073 11.339430 4.652799 27 C 4.398182 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623639 29 C 6.175323 5.506984 7.203679 13.910732 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347623 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907923 9.116531 4.071846 5.633649 8.111518 38 H 8.093464 10.325568 5.833746 3.490123 9.132562 39 H 6.614075 8.664838 4.888201 3.492588 7.469721 40 H 5.108767 7.194944 2.520197 5.646024 6.196322 41 H 4.187995 4.537493 4.923208 10.699308 4.577855 42 H 7.122989 6.232868 8.277094 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759492 9.211190 3.746533 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538479 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368305 8.960322 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405188 6.524094 6.142544 6.763528 22 C 9.253518 7.483963 7.589949 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360671 6.825201 6.589767 6.593713 6.867655 25 C 7.383527 5.626587 5.334350 5.232068 5.558025 26 C 3.298780 2.514298 1.523581 2.534667 2.995184 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740456 5.871528 4.948571 5.669219 37 H 8.621341 6.561115 6.817603 6.309315 7.040846 38 H 10.093660 8.347073 8.552879 8.271608 8.857403 39 H 8.606970 7.280587 6.930193 7.069575 7.210347 40 H 6.829412 5.136021 4.615315 4.607077 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935457 7.048819 8.888706 7.142674 33 H 5.722139 7.618951 7.213452 11.283110 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003139 9.874840 6.123339 45 H 2.552588 3.919489 3.531080 8.120778 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428876 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049410 28 C 10.079061 10.986584 10.715478 9.471075 8.410984 29 C 10.840779 11.847951 11.703191 10.513525 9.372108 30 C 10.323619 11.430708 11.448782 10.353770 9.123395 31 C 8.969951 10.100839 10.180202 9.137470 7.875342 32 H 7.923968 8.372041 8.095479 7.325243 6.817655 33 H 9.097276 10.060758 10.115150 9.208480 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070040 8.397787 7.540983 6.166330 36 H 2.928444 4.248959 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265671 10.002675 44 H 7.090142 8.247350 8.556996 7.778494 6.542493 45 H 5.418990 6.518327 6.813468 6.092263 4.902044 46 H 6.434169 7.420875 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085246 7.122454 5.811281 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608467 6.429623 7.194198 7.206743 33 H 3.141597 3.656997 4.065581 4.061801 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336208 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137897 8.171044 9.453987 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960228 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739706 8.543074 5.218980 5.204583 37 H 9.141237 8.386678 9.278458 5.635001 6.814612 38 H 11.036376 9.131558 10.904455 7.023340 8.939193 39 H 9.432236 7.372456 9.479954 5.012390 8.078925 40 H 7.115645 6.447250 7.558676 2.743527 5.623995 41 H 3.368800 5.267273 4.217337 3.169807 4.519809 42 H 3.389592 7.975386 4.828808 6.929638 6.059533 43 H 2.135645 7.996777 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322792 5.421513 42 H 11.087156 12.242924 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133866 11.535422 9.225514 44 H 6.026056 7.104803 9.056861 8.291865 6.097308 45 H 4.824826 5.524770 7.339114 6.661958 4.586996 46 H 5.804357 6.869487 8.445815 6.372180 4.036741 47 H 5.371368 6.958483 8.858191 7.542244 5.155837 48 H 6.700588 8.106203 9.917877 8.081843 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830563295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000027 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3126 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1614 1397. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000025 0.000000245 -0.000000058 2 9 0.000000263 0.000000813 0.000000494 3 9 -0.000000020 0.000000741 0.000000113 4 8 -0.000000062 0.000000080 0.000000032 5 7 0.000000493 -0.000000110 0.000000419 6 7 0.000000271 -0.000000262 0.000000504 7 7 0.000000548 -0.000000220 0.000000667 8 7 -0.000000100 -0.000000024 -0.000000217 9 7 -0.000000407 -0.000001717 -0.000000852 10 6 0.000000450 -0.000000403 0.000000530 11 6 0.000000438 0.000000191 0.000000662 12 6 0.000000189 0.000000142 0.000000385 13 6 0.000000024 0.000000183 0.000000142 14 6 -0.000000041 0.000000456 0.000000026 15 6 -0.000000246 0.000000606 -0.000000246 16 6 -0.000000109 0.000000179 -0.000000061 17 6 -0.000000161 -0.000000151 -0.000000105 18 6 -0.000000140 -0.000000251 -0.000000377 19 6 -0.000000607 -0.000001282 -0.000000981 20 6 -0.000000190 -0.000000580 -0.000000414 21 6 -0.000000157 -0.000000835 -0.000000244 22 6 -0.000000152 -0.000001139 -0.000000556 23 6 -0.000000225 -0.000001212 -0.000000621 24 6 -0.000000338 -0.000000939 -0.000000444 25 6 -0.000000212 -0.000000662 -0.000000514 26 6 0.000000072 0.000000559 0.000000210 27 6 -0.000000006 0.000000546 0.000000149 28 6 0.000000096 0.000000749 0.000000177 29 6 0.000000124 0.000001010 0.000000370 30 6 0.000000195 0.000001029 0.000000478 31 6 0.000000222 0.000000761 0.000000412 32 1 0.000000468 -0.000000624 0.000000542 33 1 0.000000520 0.000000281 0.000000743 34 1 -0.000000081 -0.000000003 -0.000000202 35 1 0.000000040 0.000000587 0.000000146 36 1 -0.000000162 -0.000000232 -0.000000172 37 1 -0.000000157 -0.000000764 -0.000000293 38 1 -0.000000255 -0.000001262 -0.000000563 39 1 -0.000000440 -0.000000945 -0.000000748 40 1 -0.000000300 -0.000000454 -0.000000505 41 1 -0.000000051 0.000000345 -0.000000012 42 1 0.000000161 0.000001186 0.000000415 43 1 0.000000287 0.000001210 0.000000593 44 1 0.000000343 0.000000300 0.000000527 45 1 0.000000251 -0.000000066 0.000000281 46 1 -0.000000326 0.000000447 -0.000000357 47 1 -0.000000308 0.000000702 -0.000000311 48 1 -0.000000225 0.000000790 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001717 RMS 0.000000509 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 0.000000040 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= 4.77D-11 DEPred=-7.82D-12 R=-6.11D+00 Trust test=-6.11D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.10949218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -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 0.000022 0.000004 NO Predicted change in Energy=-1.152016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975545 6.693358 2 9 0 -1.999296 10.813152 2.800566 3 9 0 2.382591 9.366898 -0.039973 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112734 11.201112 5.092204 6 7 0 2.117570 10.929030 5.949318 7 7 0 2.699244 12.613261 4.557533 8 7 0 -0.488849 7.381095 6.490154 9 7 0 3.764181 4.213626 11.972954 10 6 0 3.042223 11.800594 5.588994 11 6 0 1.476801 12.202157 4.271305 12 6 0 -0.110675 10.433592 5.114460 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352211 8.341267 4.377543 15 6 0 -1.363542 7.116948 3.455199 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183719 7.277529 8.049449 18 6 0 -0.864189 7.032605 7.768895 19 6 0 2.979996 4.694072 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.115000 6.362594 10.059539 22 6 0 0.815601 5.789108 10.909365 23 6 0 2.015264 5.284079 10.388634 24 6 0 2.268899 5.361935 9.013076 25 6 0 1.328608 5.934768 8.171812 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182919 9.292702 1.975275 28 6 0 1.296061 9.724342 0.662982 29 6 0 0.330571 10.509345 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107755 32 1 0 3.996886 11.854831 6.095008 33 1 0 0.828093 12.596880 3.501691 34 1 0 0.904309 7.985735 5.327962 35 1 0 -2.211720 8.974576 4.140779 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028807 6.769967 10.479510 38 1 0 0.624063 5.736981 11.975677 39 1 0 3.197537 4.971272 8.610951 40 1 0 1.519704 5.989013 7.105931 41 1 0 1.957298 8.680197 2.419937 42 1 0 0.453404 10.828069 -0.975822 43 1 0 -1.576000 11.482663 0.371975 44 1 0 -0.940585 11.085170 4.835912 45 1 0 -0.253852 10.109023 6.146633 46 1 0 -0.481169 6.499094 3.637257 47 1 0 -2.256680 6.513202 3.635054 48 1 0 -1.363560 7.424955 2.406756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439571 3.884179 5.596081 2.841713 0.000000 6 N 5.924569 5.184270 6.195329 3.083107 1.348469 7 N 7.625231 5.329503 5.637038 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343263 12.684799 13.144406 9.009736 10.158733 10 C 7.206046 5.845279 6.167922 4.057589 2.080651 11 C 6.591860 4.021898 5.238919 3.800803 1.344810 12 C 4.083775 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712788 3.807185 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260118 17 C 1.713265 6.331305 9.521313 4.976123 5.916621 18 C 2.540814 6.345494 8.773193 4.072119 5.333793 19 C 8.183772 11.568653 12.244535 7.975557 9.159455 20 C 3.979954 7.629232 9.471604 4.749110 6.043879 21 C 4.695788 8.720707 10.828847 6.073246 7.042230 22 C 6.069737 9.945717 11.625147 6.959524 7.950939 23 C 6.759702 10.211078 11.205364 6.762101 7.992372 24 C 6.292600 9.302072 9.900017 5.603855 7.127829 25 C 4.977785 7.982723 8.962355 4.465684 6.104504 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920452 6.814232 4.782426 3.122707 33 H 6.776766 3.415756 5.039110 4.288974 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601075 6.039943 6.840447 37 H 4.419717 8.732432 11.359630 6.576996 7.296869 38 H 6.766780 10.808894 12.674563 7.981903 8.802143 39 H 7.118228 9.741418 9.737769 5.790556 7.452442 40 H 4.921528 7.361512 7.951014 3.613973 5.602383 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115131 43 H 7.361162 2.554501 4.507395 5.764526 5.439589 44 H 4.149058 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649286 5.472426 2.619525 5.173622 47 H 3.462972 4.387731 6.570558 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424525 0.000000 9 N 9.170178 11.255062 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941743 0.000000 11 C 2.201628 1.321097 5.659480 11.329790 2.085211 12 C 2.430539 3.599551 3.369464 10.037003 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890383 2.475974 10.045155 5.722378 15 C 5.733301 6.923209 3.169513 10.357363 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020390 8.031615 2.305366 7.756217 7.336377 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236743 10.379949 6.482613 1.162374 9.093429 20 C 5.620834 7.858188 2.461103 5.390008 6.842567 21 C 6.536866 8.789930 3.730632 4.829830 7.715288 22 C 7.260577 9.511201 4.874981 3.508203 8.330795 23 C 7.182163 9.390765 5.085883 2.591264 8.158196 24 C 6.356261 8.521665 4.248213 3.509325 7.333396 25 C 5.523096 7.716471 2.867575 4.831462 6.634406 26 C 4.024351 4.365368 4.423074 11.339434 4.652808 27 C 4.398199 4.471398 5.180075 11.507107 4.775510 28 C 5.483748 5.047999 6.529368 12.820884 5.623655 29 C 6.175340 5.506990 7.203678 13.910734 6.298130 30 C 5.915796 5.416898 6.684520 13.782180 6.205074 31 C 4.909006 4.866026 5.359354 12.562639 5.432110 32 H 2.100039 2.150098 6.347619 9.643257 1.081838 33 H 3.230380 2.148552 6.153833 12.274439 3.145358 34 H 3.243620 5.022882 1.912372 8.158651 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921500 3.349247 7.712526 8.190133 37 H 6.907976 9.116592 4.071854 5.633648 8.111574 38 H 8.093512 10.325621 5.833751 3.490122 9.132613 39 H 6.614038 8.664784 4.888197 3.492589 7.469671 40 H 5.108714 7.194880 2.520190 5.646024 6.196260 41 H 4.188014 4.537486 4.923207 10.699309 4.577866 42 H 7.123006 6.232875 8.277093 14.912508 7.123525 43 H 6.712356 6.088913 7.445594 14.694868 6.974694 44 H 3.258276 3.957386 4.081759 10.967694 4.116032 45 H 2.516940 4.185358 2.759497 9.211206 3.746530 46 H 5.632353 6.953054 2.986135 9.629652 6.658038 47 H 6.632452 7.913461 3.468437 10.538472 7.736457 48 H 6.078368 6.931864 4.176264 11.318945 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205953 4.782511 4.812234 3.912267 4.669648 18 C 6.666157 4.379557 4.264954 3.667700 4.343321 19 C 10.368312 8.960334 8.921265 8.914422 9.256569 20 C 7.381185 5.359485 5.277401 4.930074 5.474196 21 C 8.374842 6.405220 6.524111 6.142549 6.763521 22 C 9.253552 7.483992 7.589964 7.340137 7.878859 23 C 9.250485 7.671637 7.622062 7.537871 7.927689 24 C 8.360649 6.825195 6.589761 6.593710 6.867656 25 C 7.383501 5.626576 5.334340 5.232065 5.558027 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380893 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356188 4.392498 3.848307 4.420305 4.635633 31 C 3.665466 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581274 4.861181 5.902125 34 H 4.384346 2.658530 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125004 5.740464 5.871531 4.948570 5.669215 37 H 8.621402 6.561164 6.817630 6.309324 7.040837 38 H 10.093712 8.347113 8.552901 8.271614 8.857394 39 H 8.606926 7.280567 6.930178 7.069570 7.210350 40 H 6.829356 5.135988 4.615291 4.607070 4.786773 41 H 4.007823 3.822480 2.724038 3.860045 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058685 43 H 5.004202 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063052 4.218965 2.781842 2.168026 1.092461 47 H 6.834318 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719593 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750406 10.284736 6.757690 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213551 7.959218 12.722955 9.089302 31 C 4.527306 6.851786 6.606906 11.482589 7.761154 32 H 6.761396 7.935453 7.048816 8.888710 7.142673 33 H 5.722140 7.618964 7.213460 11.283117 8.076528 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737998 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673442 3.406810 39 H 6.183016 5.881498 4.632037 2.674445 3.407197 40 H 3.778865 4.033093 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661646 13.617506 9.866470 44 H 3.378941 5.135206 5.003150 9.874854 6.123352 45 H 2.552589 3.919497 3.531090 8.120793 4.475396 46 H 2.763942 4.792919 4.183511 8.565962 5.078975 47 H 2.689583 4.480670 4.392886 9.428868 5.578468 48 H 3.434301 5.703892 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400911 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031573 9.072285 9.025013 7.915826 6.705345 27 C 8.696289 9.603544 9.356627 8.133936 7.049398 28 C 10.079073 10.986595 10.715479 9.471065 8.410972 29 C 10.840792 11.847964 11.703193 10.513515 9.372098 30 C 10.323635 11.430722 11.448785 10.353762 9.123386 31 C 8.969967 10.100853 10.180206 9.137463 7.875334 32 H 7.923999 8.372072 8.095482 7.325213 6.817621 33 H 9.097313 10.060792 10.115158 9.208459 8.151336 34 H 5.105036 5.998758 5.843250 4.725092 3.531852 35 H 6.800765 8.070045 8.397788 7.540981 6.166326 36 H 2.928438 4.248956 5.272061 5.286508 4.290296 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247983 9.040589 8.662396 7.387654 6.404428 42 H 11.918169 12.914333 12.740726 11.530513 10.411032 43 H 11.054344 12.213636 12.314750 11.265664 10.002667 44 H 7.090176 8.247381 8.557010 7.778490 6.542485 45 H 5.419026 6.518359 6.813483 6.092258 4.902034 46 H 6.434160 7.420865 7.299967 6.144545 4.914869 47 H 6.773735 7.929616 8.085239 7.122457 5.811286 48 H 7.826404 8.928555 8.928056 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608485 6.429646 7.194219 7.206759 33 H 3.141580 3.656971 4.065554 4.061782 3.593016 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336234 9.142096 10.511782 11.159783 10.518196 38 H 10.051652 10.628429 12.013646 12.845594 12.382251 39 H 8.137879 8.171024 9.453967 10.588978 10.571205 40 H 5.884047 6.111580 7.450791 8.461075 8.304389 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486749 5.711447 6.134564 5.430344 46 H 3.321327 3.651797 4.733612 5.439409 5.222374 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187352 3.924476 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095803 4.161392 0.000000 34 H 4.431598 5.012215 4.960215 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849495 8.739701 8.543090 5.218980 5.204583 37 H 9.141263 8.386732 9.278521 5.635022 6.814623 38 H 11.036397 9.131609 10.904507 7.023357 8.939200 39 H 9.432220 7.372402 9.479910 5.012374 8.078919 40 H 7.115624 6.447186 7.558623 2.743498 5.623988 41 H 3.368800 5.267292 4.217309 3.169806 4.519809 42 H 3.389592 7.975409 4.828789 6.929638 6.059532 43 H 2.135646 7.996792 4.100764 6.553033 4.571490 44 H 2.804011 5.153283 2.682094 3.640364 2.560000 45 H 4.103360 4.595573 3.788899 2.553412 3.023849 46 H 4.246710 7.401178 6.238232 2.643507 3.062083 47 H 4.425516 8.584373 6.822370 3.876357 2.513193 48 H 3.063949 7.871556 5.722852 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305973 0.000000 38 H 4.708442 2.457144 0.000000 39 H 6.301104 4.958709 4.304702 0.000000 40 H 4.762734 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804687 10.087229 7.322771 5.421485 42 H 11.087156 12.242948 13.917242 11.564539 9.479884 43 H 9.721112 11.165625 13.133888 11.535406 9.225494 44 H 6.026067 7.104855 9.056903 8.291847 6.097280 45 H 4.824834 5.524823 7.339158 6.661940 4.586964 46 H 5.804353 6.869476 8.445803 6.372185 4.036753 47 H 5.371360 6.958460 8.858170 7.542253 5.155855 48 H 6.700584 8.106197 9.917870 8.081844 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057779 4.762345 4.402297 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828314292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000033 -0.000002 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2122 320. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000132 0.000000183 0.000000035 2 9 0.000000231 0.000000820 0.000000470 3 9 -0.000000008 0.000000750 0.000000101 4 8 -0.000000003 0.000000076 -0.000000134 5 7 0.000000155 0.000000044 0.000000536 6 7 0.000000465 -0.000000430 0.000000321 7 7 0.000000517 -0.000000106 0.000000769 8 7 -0.000000161 -0.000000122 -0.000000206 9 7 -0.000000449 -0.000001654 -0.000000908 10 6 0.000000447 -0.000000367 0.000000543 11 6 0.000000553 -0.000000058 0.000000655 12 6 0.000000327 0.000000086 0.000000349 13 6 0.000000093 0.000000429 0.000000135 14 6 -0.000000050 0.000000421 -0.000000024 15 6 -0.000000238 0.000000597 -0.000000194 16 6 -0.000000011 0.000000172 -0.000000089 17 6 -0.000000069 -0.000000109 -0.000000273 18 6 -0.000000203 -0.000000290 -0.000000078 19 6 -0.000000240 -0.000001569 -0.000000641 20 6 -0.000000229 -0.000000558 -0.000000344 21 6 -0.000000222 -0.000000760 -0.000000529 22 6 -0.000000280 -0.000001047 -0.000000511 23 6 -0.000000394 -0.000001106 -0.000000607 24 6 -0.000000370 -0.000000916 -0.000000788 25 6 -0.000000330 -0.000000638 -0.000000509 26 6 0.000000110 0.000000531 0.000000230 27 6 0.000000063 0.000000515 0.000000090 28 6 -0.000000013 0.000000780 0.000000236 29 6 0.000000166 0.000001008 0.000000370 30 6 0.000000240 0.000001012 0.000000439 31 6 0.000000137 0.000000835 0.000000358 32 1 0.000000469 -0.000000616 0.000000525 33 1 0.000000491 0.000000315 0.000000745 34 1 -0.000000071 -0.000000108 -0.000000004 35 1 0.000000015 0.000000606 0.000000146 36 1 -0.000000055 -0.000000231 -0.000000220 37 1 -0.000000088 -0.000000731 -0.000000300 38 1 -0.000000206 -0.000001243 -0.000000500 39 1 -0.000000391 -0.000001006 -0.000000718 40 1 -0.000000323 -0.000000478 -0.000000503 41 1 -0.000000052 0.000000346 -0.000000005 42 1 0.000000163 0.000001180 0.000000441 43 1 0.000000277 0.000001211 0.000000606 44 1 0.000000327 0.000000284 0.000000472 45 1 0.000000212 -0.000000021 0.000000349 46 1 -0.000000316 0.000000459 -0.000000357 47 1 -0.000000332 0.000000687 -0.000000314 48 1 -0.000000220 0.000000816 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001654 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000039 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=-1.15D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.06511480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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0.00000 0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-1.152780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975533 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117576 10.929014 5.949308 7 7 0 2.699228 12.613270 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764183 4.213640 11.972958 10 6 0 3.042221 11.800589 5.588989 11 6 0 1.476785 12.202166 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183721 7.277521 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694082 11.262084 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015264 5.284086 10.388635 24 6 0 2.268883 5.361903 9.013071 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996890 11.854821 6.094994 33 1 0 0.828066 12.596898 3.501721 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733753 7.069968 8.956131 37 1 0 -1.028777 6.770034 10.479513 38 1 0 0.624093 5.737053 11.975685 39 1 0 3.197509 4.971213 8.610944 40 1 0 1.519675 5.988950 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635042 48 1 0 -1.363555 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924575 5.184267 6.195307 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144405 9.009732 10.158720 10 C 7.206050 5.845274 6.167904 4.057590 2.080651 11 C 6.591855 4.021893 5.238929 3.800817 1.344810 12 C 4.083773 3.010826 5.824291 2.419701 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345491 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975553 9.159444 20 C 3.979953 7.629227 9.471604 4.749107 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042194 22 C 6.069738 9.945701 11.625137 6.959511 7.950906 23 C 6.759702 10.211072 11.205364 6.762098 7.992361 24 C 6.292598 9.302077 9.900028 5.603863 7.127843 25 C 4.977783 7.982730 8.962367 4.465695 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991431 6.920445 6.814204 4.782423 3.122707 33 H 6.776756 3.415751 5.039140 4.288994 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732404 11.359610 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802095 39 H 7.118225 9.741431 9.737790 5.790573 7.452474 40 H 4.921525 7.361530 7.951038 3.614002 5.602430 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170165 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941734 0.000000 11 C 2.201628 1.321097 5.659481 11.329781 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295080 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031611 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236731 10.379944 6.482612 1.162374 9.093422 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789894 3.730628 4.829831 7.715254 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182152 9.390760 5.085882 2.591265 8.158189 24 C 6.356277 8.521692 4.248215 3.509325 7.333421 25 C 5.523118 7.716501 2.867578 4.831462 6.634435 26 C 4.024338 4.365369 4.423073 11.339429 4.652799 27 C 4.398181 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623638 29 C 6.175323 5.506984 7.203679 13.910731 6.298114 30 C 5.915784 5.416891 6.684519 13.782175 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347623 9.643249 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907924 9.116531 4.071847 5.633649 8.111518 38 H 8.093464 10.325568 5.833746 3.490123 9.132562 39 H 6.614073 8.664836 4.888201 3.492588 7.469719 40 H 5.108765 7.194942 2.520197 5.646024 6.196320 41 H 4.187994 4.537493 4.923208 10.699307 4.577854 42 H 7.122988 6.232868 8.277094 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746534 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538480 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368304 8.960321 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277396 4.930074 5.474200 21 C 8.374805 6.405188 6.524094 6.142544 6.763528 22 C 9.253518 7.483962 7.589949 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927694 24 C 8.360670 6.825200 6.589767 6.593713 6.867655 25 C 7.383526 5.626586 5.334349 5.232068 5.558025 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581285 4.861186 5.902137 34 H 4.384356 2.658529 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621342 6.561116 6.817604 6.309315 7.040846 38 H 10.093660 8.347072 8.552879 8.271608 8.857404 39 H 8.606968 7.280586 6.930193 7.069575 7.210347 40 H 6.829411 5.136020 4.615314 4.607077 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942049 3.762361 2.451474 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761400 7.935458 7.048819 8.888705 7.142673 33 H 5.722140 7.618951 7.213452 11.283109 8.076520 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003139 9.874839 6.123339 45 H 2.552589 3.919489 3.531079 8.120777 4.475383 46 H 2.763942 4.792923 4.183515 8.565968 5.078979 47 H 2.689585 4.480677 4.392892 9.428876 5.578476 48 H 3.434301 5.703896 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025009 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986583 10.715478 9.471075 8.410983 29 C 10.840779 11.847951 11.703191 10.513524 9.372108 30 C 10.323619 11.430707 11.448781 10.353769 9.123395 31 C 8.969951 10.100839 10.180201 9.137469 7.875342 32 H 7.923969 8.372041 8.095478 7.325241 6.817654 33 H 9.097275 10.060758 10.115150 9.208479 8.151359 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662395 7.387665 6.404440 42 H 11.918156 12.914320 12.740724 11.530522 10.411042 43 H 11.054328 12.213621 12.314745 11.265670 10.002675 44 H 7.090142 8.247349 8.556995 7.778493 6.542492 45 H 5.418990 6.518326 6.813467 6.092262 4.902043 46 H 6.434169 7.420875 7.299973 6.144544 4.914867 47 H 6.773751 7.929633 8.085247 7.122455 5.811282 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608467 6.429622 7.194197 7.206742 33 H 3.141598 3.656997 4.065581 4.061802 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171043 9.453986 10.588996 10.571221 40 H 5.884070 6.111605 7.450815 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222377 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739707 8.543074 5.218980 5.204583 37 H 9.141237 8.386679 9.278458 5.635001 6.814612 38 H 11.036376 9.131559 10.904455 7.023340 8.939193 39 H 9.432236 7.372454 9.479952 5.012389 8.078925 40 H 7.115644 6.447248 7.558675 2.743527 5.623995 41 H 3.368800 5.267272 4.217338 3.169807 4.519809 42 H 3.389592 7.975385 4.828809 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401172 6.238248 2.643507 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722866 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322791 5.421512 42 H 11.087156 12.242925 13.917223 11.564557 9.479906 43 H 9.721110 11.165598 13.133866 11.535421 9.225513 44 H 6.026056 7.104804 9.056861 8.291863 6.097307 45 H 4.824826 5.524770 7.339114 6.661956 4.586994 46 H 5.804357 6.869488 8.445816 6.372181 4.036742 47 H 5.371368 6.958483 8.858192 7.542245 5.155838 48 H 6.700588 8.106203 9.917878 8.081843 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830739782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000034 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000009 0.000000284 -0.000000131 2 9 0.000000282 0.000000809 0.000000483 3 9 0.000000005 0.000000734 0.000000092 4 8 -0.000000105 0.000000066 0.000000106 5 7 0.000000622 -0.000000156 0.000000502 6 7 0.000000169 -0.000000189 0.000000403 7 7 0.000000653 -0.000000141 0.000000630 8 7 -0.000000289 0.000000055 -0.000000288 9 7 -0.000000492 -0.000001669 -0.000000929 10 6 0.000000429 -0.000000489 0.000000601 11 6 0.000000291 0.000000130 0.000000673 12 6 0.000000190 0.000000177 0.000000404 13 6 0.000000001 0.000000163 0.000000096 14 6 -0.000000086 0.000000462 0.000000090 15 6 -0.000000238 0.000000618 -0.000000246 16 6 0.000000089 0.000000104 0.000000024 17 6 -0.000000212 -0.000000168 -0.000000016 18 6 0.000000028 -0.000000237 -0.000000544 19 6 -0.000000308 -0.000001458 -0.000000709 20 6 -0.000000180 -0.000000601 -0.000000405 21 6 -0.000000175 -0.000000826 -0.000000247 22 6 -0.000000288 -0.000001084 -0.000000503 23 6 -0.000000327 -0.000001150 -0.000000740 24 6 -0.000000331 -0.000000917 -0.000000589 25 6 -0.000000247 -0.000000638 -0.000000541 26 6 0.000000076 0.000000569 0.000000177 27 6 -0.000000079 0.000000566 0.000000209 28 6 0.000000121 0.000000728 0.000000199 29 6 0.000000114 0.000001026 0.000000337 30 6 0.000000147 0.000001040 0.000000523 31 6 0.000000288 0.000000706 0.000000453 32 1 0.000000486 -0.000000613 0.000000540 33 1 0.000000528 0.000000296 0.000000731 34 1 -0.000000056 0.000000022 -0.000000260 35 1 0.000000059 0.000000569 0.000000143 36 1 -0.000000200 -0.000000244 -0.000000126 37 1 -0.000000157 -0.000000768 -0.000000288 38 1 -0.000000242 -0.000001273 -0.000000528 39 1 -0.000000409 -0.000000962 -0.000000739 40 1 -0.000000299 -0.000000458 -0.000000478 41 1 -0.000000049 0.000000349 -0.000000027 42 1 0.000000165 0.000001191 0.000000399 43 1 0.000000286 0.000001214 0.000000581 44 1 0.000000361 0.000000291 0.000000545 45 1 0.000000258 -0.000000052 0.000000238 46 1 -0.000000342 0.000000450 -0.000000366 47 1 -0.000000300 0.000000700 -0.000000319 48 1 -0.000000227 0.000000776 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000048 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 2.41D-11 DEPred=-1.15D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.78355206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-1.324550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975543 6.693358 2 9 0 -1.999297 10.813153 2.800566 3 9 0 2.382590 9.366897 -0.039973 4 8 0 1.081470 8.427452 4.474815 5 7 0 1.112734 11.201111 5.092204 6 7 0 2.117569 10.929029 5.949320 7 7 0 2.699246 12.613258 4.557534 8 7 0 -0.488849 7.381095 6.490153 9 7 0 3.764182 4.213629 11.972955 10 6 0 3.042224 11.800592 5.588996 11 6 0 1.476804 12.202156 4.271305 12 6 0 -0.110675 10.433592 5.114459 13 6 0 -0.055621 9.193682 4.182002 14 6 0 -1.352212 8.341267 4.377544 15 6 0 -1.363544 7.116948 3.455199 16 6 0 -1.474793 7.893222 5.807163 17 6 0 -2.183719 7.277527 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979997 4.694074 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.115001 6.362592 10.059538 22 6 0 0.815600 5.789107 10.909365 23 6 0 2.015264 5.284081 10.388634 24 6 0 2.268901 5.361939 9.013076 25 6 0 1.328610 5.934771 8.171812 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182919 9.292702 1.975275 28 6 0 1.296060 9.724342 0.662982 29 6 0 0.330570 10.509344 0.053105 30 6 0 -0.787962 10.870525 0.796541 31 6 0 -0.899102 10.438701 2.107755 32 1 0 3.996887 11.854828 6.095011 33 1 0 0.828096 12.596878 3.501690 34 1 0 0.904309 7.985735 5.327962 35 1 0 -2.211720 8.974577 4.140780 36 1 0 -2.733752 7.069974 8.956136 37 1 0 -1.028809 6.769962 10.479509 38 1 0 0.624062 5.736977 11.975676 39 1 0 3.197540 4.971278 8.610952 40 1 0 1.519707 5.989018 7.105932 41 1 0 1.957298 8.680197 2.419937 42 1 0 0.453403 10.828069 -0.975823 43 1 0 -1.576001 11.482663 0.371975 44 1 0 -0.940584 11.085171 4.835911 45 1 0 -0.253853 10.109023 6.146632 46 1 0 -0.481171 6.499094 3.637257 47 1 0 -2.256681 6.513203 3.635054 48 1 0 -1.363562 7.424956 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912921 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439572 3.884180 5.596081 2.841713 0.000000 6 N 5.924568 5.184271 6.195331 3.083107 1.348469 7 N 7.625232 5.329505 5.637038 4.488319 2.190217 8 N 2.553774 5.260563 7.404804 2.760861 4.371711 9 N 9.343263 12.684799 13.144406 9.009736 10.158731 10 C 7.206046 5.845280 6.167924 4.057589 2.080651 11 C 6.591861 4.021899 5.238918 3.800802 1.344810 12 C 4.083776 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712787 3.807184 5.595714 2.955526 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331306 9.521313 4.976123 5.916622 18 C 2.540814 6.345494 8.773193 4.072118 5.333793 19 C 8.183773 11.568654 12.244535 7.975557 9.159454 20 C 3.979954 7.629232 9.471603 4.749110 6.043878 21 C 4.695787 8.720708 10.828848 6.073247 7.042230 22 C 6.069737 9.945717 11.625147 6.959525 7.950939 23 C 6.759703 10.211078 11.205364 6.762101 7.992370 24 C 6.292600 9.302071 9.900016 5.603854 7.127825 25 C 4.977785 7.982722 8.962353 4.465683 6.104500 26 C 5.259929 2.372855 3.623704 2.356658 3.012488 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672523 29 C 7.833790 3.615124 2.350454 4.944658 5.146148 30 C 6.920198 2.342378 3.607361 4.795110 4.708997 31 C 5.599938 1.353007 4.065834 3.683851 3.679089 32 H 7.991424 6.920453 6.814234 4.782425 3.122707 33 H 6.776768 3.415758 5.039108 4.288972 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241675 10.601075 6.039943 6.840447 37 H 4.419717 8.732434 11.359631 6.576998 7.296872 38 H 6.766780 10.808895 12.674564 7.981904 8.802144 39 H 7.118228 9.741417 9.737767 5.790554 7.452437 40 H 4.921529 7.361510 7.951012 3.613971 5.602378 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115132 43 H 7.361163 2.554501 4.507395 5.764526 5.439590 44 H 4.149060 2.310302 6.145747 3.358953 2.072497 45 H 3.492326 3.839079 6.765772 2.721349 2.042556 46 H 4.205333 4.649286 5.472425 2.619526 5.173622 47 H 3.462971 4.387731 6.570558 3.938630 5.954220 48 H 4.608685 3.469744 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424523 0.000000 9 N 9.170175 11.255058 7.627728 0.000000 10 C 1.320773 1.357193 5.728220 9.941739 0.000000 11 C 2.201628 1.321097 5.659479 11.329787 2.085211 12 C 2.430539 3.599551 3.369464 10.037003 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733301 6.923209 3.169513 10.357365 6.774983 16 C 4.705465 6.423622 1.304161 8.888377 5.976502 17 C 6.020389 8.031615 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538021 19 C 8.236740 10.379945 6.482614 1.162374 9.093425 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536866 8.789930 3.730633 4.829831 7.715287 22 C 7.260576 9.511200 4.874981 3.508204 8.330794 23 C 7.182160 9.390762 5.085883 2.591265 8.158192 24 C 6.356257 8.521660 4.248213 3.509325 7.333390 25 C 5.523092 7.716465 2.867575 4.831462 6.634400 26 C 4.024352 4.365369 4.423074 11.339434 4.652809 27 C 4.398200 4.471398 5.180075 11.507107 4.775511 28 C 5.483750 5.048000 6.529367 12.820884 5.623657 29 C 6.175342 5.506991 7.203678 13.910735 6.298132 30 C 5.915797 5.416900 6.684520 13.782180 6.205076 31 C 4.909007 4.866028 5.359354 12.562639 5.432112 32 H 2.100039 2.150098 6.347617 9.643251 1.081838 33 H 3.230380 2.148552 6.153832 12.274437 3.145358 34 H 3.243619 5.022881 1.912372 8.158651 4.380862 35 H 5.082662 6.126278 3.320696 10.941709 6.139024 36 H 6.889744 8.921501 3.349247 7.712526 8.190133 37 H 6.907977 9.116594 4.071854 5.633648 8.111575 38 H 8.093512 10.325622 5.833751 3.490123 9.132612 39 H 6.614032 8.664777 4.888197 3.492589 7.469663 40 H 5.108708 7.194873 2.520190 5.646024 6.196252 41 H 4.188015 4.537486 4.923206 10.699309 4.577867 42 H 7.123008 6.232876 8.277093 14.912509 7.123527 43 H 6.712358 6.088915 7.445594 14.694868 6.974696 44 H 3.258276 3.957387 4.081760 10.967694 4.116032 45 H 2.516940 4.185358 2.759497 9.211206 3.746529 46 H 5.632353 6.953054 2.986135 9.629654 6.658038 47 H 6.632451 7.913461 3.468438 10.538474 7.736457 48 H 6.078369 6.931864 4.176265 11.318947 6.977378 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205954 4.782512 4.812234 3.912267 4.669647 18 C 6.666156 4.379558 4.264954 3.667700 4.343321 19 C 10.368310 8.960334 8.921266 8.914422 9.256570 20 C 7.381184 5.359485 5.277401 4.930074 5.474197 21 C 8.374843 6.405222 6.524111 6.142549 6.763521 22 C 9.253552 7.483993 7.589965 7.340137 7.878859 23 C 9.250483 7.671637 7.622062 7.537871 7.927691 24 C 8.360645 6.825193 6.589760 6.593711 6.867657 25 C 7.383497 5.626574 5.334340 5.232065 5.558028 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717935 3.581828 2.532475 3.619808 3.661769 28 C 4.380893 4.722032 3.806855 4.766992 4.654940 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635632 31 C 3.665467 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626285 7.625636 33 H 1.081173 2.856943 3.581274 4.861182 5.902125 34 H 4.384345 2.658529 1.921932 2.474183 3.066788 35 H 4.903011 2.737000 2.167596 1.093569 2.154114 36 H 8.125006 5.740465 5.871531 4.948570 5.669214 37 H 8.621405 6.561167 6.817632 6.309324 7.040836 38 H 10.093713 8.347115 8.552902 8.271614 8.857394 39 H 8.606920 7.280565 6.930177 7.069570 7.210352 40 H 6.829351 5.135985 4.615289 4.607070 4.786775 41 H 4.007821 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172759 6.058685 43 H 5.004204 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731488 4.174655 46 H 6.063051 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719593 3.026080 2.501450 3.716056 1.402290 22 C 5.975421 4.403456 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798746 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750406 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213552 7.959218 12.722956 9.089302 31 C 4.527306 6.851786 6.606906 11.482589 7.761154 32 H 6.761395 7.935452 7.048814 8.888705 7.142670 33 H 5.722141 7.618966 7.213460 11.283115 8.076527 34 H 2.428646 4.176597 3.161359 7.096288 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737998 2.728280 4.581731 2.162464 38 H 6.863318 5.066773 4.646563 2.673443 3.406810 39 H 6.183016 5.881498 4.632037 2.674446 3.407197 40 H 3.778865 4.033094 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774742 8.661646 13.617507 9.866470 44 H 3.378943 5.135208 5.003151 9.874855 6.123353 45 H 2.552589 3.919498 3.531090 8.120794 4.475397 46 H 2.763942 4.792919 4.183511 8.565964 5.078975 47 H 2.689583 4.480669 4.392886 9.428870 5.578469 48 H 3.434301 5.703892 5.399615 10.234307 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031573 9.072285 9.025013 7.915825 6.705345 27 C 8.696289 9.603544 9.356626 8.133935 7.049397 28 C 10.079074 10.986595 10.715479 9.471064 8.410971 29 C 10.840793 11.847965 11.703193 10.513515 9.372097 30 C 10.323635 11.430722 11.448785 10.353761 9.123385 31 C 8.969968 10.100854 10.180206 9.137462 7.875333 32 H 7.923998 8.372070 8.095477 7.325206 6.817615 33 H 9.097315 10.060793 10.115156 9.208455 8.151333 34 H 5.105037 5.998758 5.843250 4.725091 3.531851 35 H 6.800765 8.070045 8.397788 7.540981 6.166326 36 H 2.928438 4.248956 5.272061 5.286508 4.290296 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247983 9.040590 8.662396 7.387653 6.404426 42 H 11.918169 12.914333 12.740726 11.530512 10.411031 43 H 11.054344 12.213636 12.314750 11.265663 10.002666 44 H 7.090178 8.247383 8.557011 7.778489 6.542484 45 H 5.419028 6.518361 6.813483 6.092257 4.902033 46 H 6.434160 7.420866 7.299969 6.144547 4.914871 47 H 6.773734 7.929617 8.085240 7.122459 5.811288 48 H 7.826405 8.928556 8.928057 7.816284 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623598 5.608487 6.429648 7.194222 7.206761 33 H 3.141580 3.656969 4.065553 4.061781 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294930 8.307421 9.594867 10.024136 9.209195 37 H 8.336235 9.142097 10.511783 11.159784 10.518197 38 H 10.051653 10.628430 12.013647 12.845595 12.382252 39 H 8.137878 8.171023 9.453966 10.588977 10.571204 40 H 5.884045 6.111578 7.450790 8.461073 8.304387 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321327 3.651797 4.733612 5.439409 5.222374 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187353 3.924476 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471038 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012213 4.960214 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849495 8.739700 8.543092 5.218980 5.204583 37 H 9.141265 8.386733 9.278524 5.635023 6.814623 38 H 11.036398 9.131608 10.904509 7.023358 8.939200 39 H 9.432219 7.372393 9.479905 5.012373 8.078919 40 H 7.115622 6.447178 7.558618 2.743496 5.623988 41 H 3.368800 5.267293 4.217307 3.169806 4.519809 42 H 3.389592 7.975412 4.828789 6.929638 6.059533 43 H 2.135646 7.996794 4.100765 6.553033 4.571491 44 H 2.804011 5.153283 2.682095 3.640364 2.560001 45 H 4.103360 4.595572 3.788899 2.553412 3.023848 46 H 4.246709 7.401178 6.238231 2.643509 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063949 7.871557 5.722852 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305971 0.000000 38 H 4.708441 2.457144 0.000000 39 H 6.301104 4.958710 4.304702 0.000000 40 H 4.762734 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804688 10.087230 7.322769 5.421483 42 H 11.087157 12.242949 13.917243 11.564538 9.479882 43 H 9.721113 11.165626 13.133890 11.535405 9.225493 44 H 6.026069 7.104858 9.056906 8.291845 6.097278 45 H 4.824835 5.524826 7.339160 6.661938 4.586961 46 H 5.804352 6.869475 8.445804 6.372188 4.036756 47 H 5.371359 6.958459 8.858170 7.542256 5.155858 48 H 6.700584 8.106197 9.917871 8.081846 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057778 4.762345 4.402298 47 H 4.891829 6.871885 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828328241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000034 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2789 395. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000131 0.000000172 0.000000055 2 9 0.000000222 0.000000821 0.000000476 3 9 -0.000000025 0.000000754 0.000000115 4 8 0.000000010 0.000000076 -0.000000158 5 7 0.000000147 0.000000086 0.000000507 6 7 0.000000470 -0.000000465 0.000000339 7 7 0.000000453 -0.000000111 0.000000747 8 7 -0.000000079 -0.000000188 -0.000000095 9 7 -0.000000397 -0.000001684 -0.000000862 10 6 0.000000469 -0.000000356 0.000000548 11 6 0.000000579 -0.000000062 0.000000654 12 6 0.000000344 0.000000088 0.000000336 13 6 0.000000121 0.000000432 0.000000161 14 6 -0.000000037 0.000000405 -0.000000050 15 6 -0.000000242 0.000000604 -0.000000194 16 6 -0.000000123 0.000000232 -0.000000160 17 6 0.000000005 -0.000000112 -0.000000303 18 6 -0.000000248 -0.000000310 0.000000019 19 6 -0.000000367 -0.000001494 -0.000000758 20 6 -0.000000248 -0.000000544 -0.000000360 21 6 -0.000000196 -0.000000761 -0.000000579 22 6 -0.000000237 -0.000001066 -0.000000524 23 6 -0.000000382 -0.000001112 -0.000000598 24 6 -0.000000368 -0.000000926 -0.000000739 25 6 -0.000000364 -0.000000633 -0.000000457 26 6 0.000000115 0.000000522 0.000000243 27 6 0.000000103 0.000000505 0.000000051 28 6 -0.000000027 0.000000794 0.000000220 29 6 0.000000175 0.000000997 0.000000387 30 6 0.000000256 0.000001010 0.000000423 31 6 0.000000090 0.000000871 0.000000330 32 1 0.000000468 -0.000000617 0.000000526 33 1 0.000000507 0.000000308 0.000000766 34 1 -0.000000088 -0.000000115 0.000000014 35 1 0.000000009 0.000000620 0.000000143 36 1 -0.000000035 -0.000000225 -0.000000260 37 1 -0.000000081 -0.000000732 -0.000000297 38 1 -0.000000201 -0.000001243 -0.000000514 39 1 -0.000000400 -0.000001004 -0.000000710 40 1 -0.000000314 -0.000000481 -0.000000517 41 1 -0.000000052 0.000000343 -0.000000000 42 1 0.000000161 0.000001177 0.000000452 43 1 0.000000281 0.000001208 0.000000610 44 1 0.000000318 0.000000284 0.000000467 45 1 0.000000197 -0.000000031 0.000000375 46 1 -0.000000301 0.000000454 -0.000000352 47 1 -0.000000338 0.000000687 -0.000000310 48 1 -0.000000220 0.000000823 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001684 RMS 0.000000511 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 0.000000045 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= -3.59D-11 DEPred=-1.32D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.68349095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.363847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.975532 6.693350 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112730 11.201106 5.092209 6 7 0 2.117577 10.929013 5.949307 7 7 0 2.699228 12.613270 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764184 4.213642 11.972959 10 6 0 3.042222 11.800588 5.588989 11 6 0 1.476785 12.202166 4.271322 12 6 0 -0.110675 10.433581 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455190 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183721 7.277520 8.049443 18 6 0 -0.864190 7.032598 7.768890 19 6 0 2.979997 4.694083 11.262085 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789151 10.909369 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268883 5.361904 9.013072 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724354 0.662986 29 6 0 0.330577 10.509358 0.053112 30 6 0 -0.787958 10.870533 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996891 11.854820 6.094993 33 1 0 0.828066 12.596899 3.501722 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974569 4.140774 36 1 0 -2.733753 7.069966 8.956131 37 1 0 -1.028777 6.770035 10.479513 38 1 0 0.624093 5.737054 11.975685 39 1 0 3.197509 4.971213 8.610945 40 1 0 1.519675 5.988949 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453411 10.828087 -0.975815 43 1 0 -1.575997 11.482672 0.371982 44 1 0 -0.940587 11.085158 4.835918 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635041 48 1 0 -1.363555 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924575 5.184267 6.195306 3.083099 1.348469 7 N 7.625230 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371710 9 N 9.343262 12.684792 13.144406 9.009732 10.158719 10 C 7.206051 5.845273 6.167903 4.057590 2.080651 11 C 6.591855 4.021893 5.238929 3.800817 1.344810 12 C 4.083773 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975554 9.159443 20 C 3.979953 7.629227 9.471604 4.749108 6.043870 21 C 4.695788 8.720689 10.828837 6.073232 7.042194 22 C 6.069738 9.945700 11.625137 6.959511 7.950905 23 C 6.759702 10.211072 11.205365 6.762098 7.992360 24 C 6.292598 9.302077 9.900029 5.603863 7.127843 25 C 4.977783 7.982730 8.962367 4.465696 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342558 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599937 1.353007 4.065834 3.683852 3.679085 32 H 7.991432 6.920445 6.814203 4.782423 3.122707 33 H 6.776756 3.415751 5.039142 4.288995 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732403 11.359610 6.576974 7.296813 38 H 6.766781 10.808870 12.674547 7.981885 8.802094 39 H 7.118226 9.741431 9.737791 5.790574 7.452474 40 H 4.921525 7.361530 7.951039 3.614002 5.602430 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149052 2.310303 6.145747 3.358953 2.072496 45 H 3.492325 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649287 5.472430 2.619522 5.173623 47 H 3.462975 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469746 4.877633 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170164 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941733 0.000000 11 C 2.201628 1.321097 5.659481 11.329780 2.085210 12 C 2.430540 3.599550 3.369459 10.036988 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357368 6.774980 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020393 8.031611 2.305366 7.756216 7.336379 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236730 10.379943 6.482613 1.162374 9.093421 20 C 5.620829 7.858184 2.461103 5.390008 6.842564 21 C 6.536833 8.789894 3.730628 4.829831 7.715254 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182152 9.390760 5.085882 2.591265 8.158189 24 C 6.356277 8.521692 4.248215 3.509325 7.333420 25 C 5.523118 7.716501 2.867578 4.831462 6.634435 26 C 4.024338 4.365369 4.423073 11.339429 4.652799 27 C 4.398180 4.471400 5.180076 11.507104 4.775496 28 C 5.483728 5.047998 6.529368 12.820882 5.623638 29 C 6.175322 5.506984 7.203679 13.910731 6.298113 30 C 5.915783 5.416891 6.684519 13.782176 6.205060 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347623 9.643248 1.081838 33 H 3.230380 2.148552 6.153834 12.274430 3.145358 34 H 3.243614 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889749 8.921495 3.349247 7.712523 8.190135 37 H 6.907923 9.116531 4.071846 5.633649 8.111518 38 H 8.093464 10.325567 5.833746 3.490123 9.132561 39 H 6.614072 8.664836 4.888201 3.492588 7.469719 40 H 5.108765 7.194943 2.520197 5.646024 6.196320 41 H 4.187994 4.537493 4.923208 10.699308 4.577853 42 H 7.122988 6.232868 8.277094 14.912506 7.123506 43 H 6.712345 6.088903 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746534 46 H 5.632345 6.953061 2.986137 9.629658 6.658036 47 H 6.632448 7.913464 3.468440 10.538481 7.736456 48 H 6.078359 6.931866 4.176265 11.318949 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205945 4.782504 4.812231 3.912268 4.669652 18 C 6.666151 4.379549 4.264951 3.667700 4.343324 19 C 10.368304 8.960320 8.921260 8.914421 9.256574 20 C 7.381178 5.359473 5.277396 4.930074 5.474201 21 C 8.374805 6.405188 6.524093 6.142544 6.763529 22 C 9.253517 7.483962 7.589948 7.340133 7.878867 23 C 9.250476 7.671623 7.622057 7.537870 7.927694 24 C 8.360670 6.825200 6.589767 6.593713 6.867656 25 C 7.383526 5.626586 5.334349 5.232068 5.558026 26 C 3.298780 2.514297 1.523581 2.534667 2.995184 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356188 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384356 2.658528 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124995 5.740457 5.871529 4.948571 5.669219 37 H 8.621341 6.561115 6.817603 6.309314 7.040846 38 H 10.093659 8.347072 8.552879 8.271608 8.857404 39 H 8.606968 7.280586 6.930193 7.069575 7.210348 40 H 6.829411 5.136020 4.615315 4.607078 4.786766 41 H 4.007837 3.822479 2.724037 3.860047 3.813596 42 H 5.519768 6.129056 5.434472 6.172761 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761401 7.935459 7.048820 8.888704 7.142673 33 H 5.722140 7.618951 7.213452 11.283108 8.076519 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623496 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003139 9.874839 6.123339 45 H 2.552589 3.919489 3.531079 8.120777 4.475382 46 H 2.763942 4.792923 4.183515 8.565969 5.078980 47 H 2.689585 4.480676 4.392892 9.428877 5.578476 48 H 3.434301 5.703895 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025009 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410984 29 C 10.840779 11.847951 11.703191 10.513525 9.372108 30 C 10.323619 11.430707 11.448781 10.353770 9.123395 31 C 8.969951 10.100838 10.180201 9.137469 7.875342 32 H 7.923968 8.372041 8.095477 7.325241 6.817653 33 H 9.097275 10.060757 10.115149 9.208479 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248959 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213621 12.314745 11.265670 10.002675 44 H 7.090141 8.247349 8.556995 7.778493 6.542492 45 H 5.418989 6.518326 6.813466 6.092262 4.902043 46 H 6.434170 7.420876 7.299974 6.144545 4.914868 47 H 6.773752 7.929633 8.085247 7.122456 5.811282 48 H 7.826410 8.928562 8.928060 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429622 7.194196 7.206742 33 H 3.141598 3.656999 4.065583 4.061803 3.593028 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336208 9.142074 10.511759 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171044 9.453987 10.588997 10.571222 40 H 5.884070 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439414 5.222377 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739708 8.543074 5.218980 5.204583 37 H 9.141236 8.386679 9.278457 5.635001 6.814611 38 H 11.036375 9.131558 10.904454 7.023340 8.939192 39 H 9.432236 7.372453 9.479953 5.012389 8.078925 40 H 7.115645 6.447248 7.558675 2.743527 5.623995 41 H 3.368800 5.267272 4.217339 3.169807 4.519809 42 H 3.389592 7.975384 4.828810 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023852 46 H 4.246712 7.401172 6.238248 2.643508 3.062083 47 H 4.425518 8.584370 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722866 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322792 5.421513 42 H 11.087156 12.242924 13.917223 11.564558 9.479907 43 H 9.721110 11.165597 13.133866 11.535422 9.225514 44 H 6.026057 7.104803 9.056860 8.291863 6.097307 45 H 4.824827 5.524769 7.339113 6.661956 4.586994 46 H 5.804357 6.869488 8.445816 6.372182 4.036743 47 H 5.371367 6.958483 8.858192 7.542246 5.155839 48 H 6.700588 8.106203 9.917878 8.081844 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550200 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830698520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000035 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2951 2773. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000046 0.000000236 -0.000000018 2 9 0.000000245 0.000000819 0.000000508 3 9 -0.000000028 0.000000743 0.000000122 4 8 -0.000000061 0.000000073 0.000000056 5 7 0.000000491 -0.000000193 0.000000438 6 7 0.000000267 -0.000000243 0.000000526 7 7 0.000000597 -0.000000273 0.000000737 8 7 -0.000000028 -0.000000040 -0.000000219 9 7 -0.000000458 -0.000001692 -0.000000896 10 6 0.000000453 -0.000000346 0.000000455 11 6 0.000000454 0.000000269 0.000000653 12 6 0.000000158 0.000000158 0.000000379 13 6 0.000000031 0.000000131 0.000000146 14 6 -0.000000025 0.000000458 -0.000000005 15 6 -0.000000246 0.000000606 -0.000000247 16 6 -0.000000139 0.000000185 -0.000000051 17 6 -0.000000196 -0.000000157 -0.000000081 18 6 -0.000000195 -0.000000216 -0.000000421 19 6 -0.000000405 -0.000001396 -0.000000800 20 6 -0.000000171 -0.000000597 -0.000000387 21 6 -0.000000182 -0.000000818 -0.000000254 22 6 -0.000000296 -0.000001074 -0.000000511 23 6 -0.000000261 -0.000001192 -0.000000669 24 6 -0.000000303 -0.000000939 -0.000000568 25 6 -0.000000256 -0.000000634 -0.000000554 26 6 0.000000056 0.000000566 0.000000214 27 6 -0.000000004 0.000000548 0.000000146 28 6 0.000000101 0.000000758 0.000000153 29 6 0.000000120 0.000001004 0.000000387 30 6 0.000000205 0.000001027 0.000000470 31 6 0.000000245 0.000000752 0.000000396 32 1 0.000000447 -0.000000637 0.000000533 33 1 0.000000497 0.000000289 0.000000728 34 1 -0.000000087 0.000000015 -0.000000234 35 1 0.000000030 0.000000593 0.000000147 36 1 -0.000000157 -0.000000223 -0.000000200 37 1 -0.000000131 -0.000000766 -0.000000293 38 1 -0.000000237 -0.000001258 -0.000000532 39 1 -0.000000417 -0.000000973 -0.000000750 40 1 -0.000000298 -0.000000472 -0.000000495 41 1 -0.000000047 0.000000340 -0.000000007 42 1 0.000000160 0.000001188 0.000000419 43 1 0.000000287 0.000001211 0.000000593 44 1 0.000000341 0.000000306 0.000000534 45 1 0.000000256 -0.000000080 0.000000284 46 1 -0.000000325 0.000000447 -0.000000355 47 1 -0.000000306 0.000000706 -0.000000309 48 1 -0.000000226 0.000000791 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001692 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000030 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= 5.41D-11 DEPred=-1.36D-11 R=-3.97D+00 Trust test=-3.97D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.44314977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 -0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 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3.14110 D30 0.92238 -0.00000 0.00000 -0.00000 -0.00000 0.92238 D31 3.03909 -0.00000 0.00000 -0.00000 -0.00000 3.03908 D32 -1.13062 -0.00000 0.00000 -0.00000 -0.00000 -1.13062 D33 3.05158 -0.00000 0.00000 -0.00000 -0.00000 3.05158 D34 -1.11491 -0.00000 0.00000 -0.00000 -0.00000 -1.11491 D35 0.99857 -0.00000 0.00000 -0.00000 -0.00000 0.99857 D36 -1.14310 -0.00000 0.00000 -0.00000 -0.00000 -1.14310 D37 0.97360 0.00000 0.00000 -0.00000 -0.00000 0.97360 D38 3.08708 -0.00000 0.00000 -0.00000 -0.00000 3.08708 D39 -1.05210 -0.00000 0.00000 -0.00000 -0.00000 -1.05210 D40 1.07622 -0.00000 0.00000 -0.00000 -0.00000 1.07622 D41 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D42 3.11993 -0.00000 0.00000 -0.00000 -0.00000 3.11992 D43 -1.03494 -0.00000 0.00000 -0.00000 -0.00000 -1.03494 D44 1.02936 -0.00000 0.00000 -0.00000 -0.00000 1.02936 D45 1.01390 -0.00000 0.00000 -0.00000 -0.00000 1.01390 D46 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D47 -1.07667 0.00000 0.00000 -0.00000 -0.00000 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D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.411195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813151 2.800567 3 9 0 2.382595 9.366905 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112732 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949314 7 7 0 2.699237 12.613265 4.557538 8 7 0 -0.488849 7.381091 6.490152 9 7 0 3.764182 4.213632 11.972956 10 6 0 3.042222 11.800592 5.588992 11 6 0 1.476794 12.202161 4.271312 12 6 0 -0.110675 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341264 4.377541 15 6 0 -1.363541 7.116945 3.455196 16 6 0 -1.474793 7.893217 5.807161 17 6 0 -2.183719 7.277525 8.049447 18 6 0 -0.864189 7.032602 7.768893 19 6 0 2.979996 4.694076 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114993 6.362610 10.059540 22 6 0 0.815608 5.789126 10.909367 23 6 0 2.015264 5.284082 10.388635 24 6 0 2.268892 5.361921 9.013074 25 6 0 1.328602 5.934753 8.171809 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292705 1.975276 28 6 0 1.296064 9.724347 0.662984 29 6 0 0.330574 10.509350 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107756 32 1 0 3.996887 11.854827 6.095003 33 1 0 0.828082 12.596888 3.501703 34 1 0 0.904310 7.985732 5.327961 35 1 0 -2.211720 8.974573 4.140777 36 1 0 -2.733752 7.069972 8.956134 37 1 0 -1.028794 6.769996 10.479511 38 1 0 0.624076 5.737012 11.975680 39 1 0 3.197525 4.971246 8.610948 40 1 0 1.519692 5.988986 7.105927 41 1 0 1.957300 8.680200 2.419938 42 1 0 0.453407 10.828076 -0.975820 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940586 11.085166 4.835914 45 1 0 -0.253853 10.109017 6.146634 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635049 48 1 0 -1.363558 7.424954 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596079 2.841715 0.000000 6 N 5.924571 5.184269 6.195320 3.083104 1.348469 7 N 7.625230 5.329501 5.637038 4.488325 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684797 13.144407 9.009735 10.158728 10 C 7.206047 5.845277 6.167915 4.057589 2.080651 11 C 6.591858 4.021896 5.238923 3.800809 1.344810 12 C 4.083774 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712789 3.807185 5.595716 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260118 17 C 1.713265 6.331304 9.521314 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568651 12.244535 7.975556 9.159451 20 C 3.979954 7.629230 9.471604 4.749109 6.043876 21 C 4.695788 8.720700 10.828843 6.073240 7.042215 22 C 6.069737 9.945710 11.625143 6.959519 7.950925 23 C 6.759702 10.211076 11.205365 6.762101 7.992368 24 C 6.292599 9.302074 9.900023 5.603859 7.127835 25 C 4.977784 7.982726 8.962360 4.465689 6.104512 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991427 6.920449 6.814220 4.782424 3.122707 33 H 6.776762 3.415754 5.039123 4.288982 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840445 37 H 4.419718 8.732420 11.359622 6.576987 7.296846 38 H 6.766780 10.808884 12.674557 7.981896 8.802123 39 H 7.118227 9.741424 9.737778 5.790564 7.452457 40 H 4.921527 7.361520 7.951025 3.613986 5.602403 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839081 6.765771 2.721349 2.042556 46 H 4.205335 4.649287 5.472428 2.619524 5.173623 47 H 3.462973 4.387732 6.570560 3.938629 5.954220 48 H 4.608687 3.469745 4.877632 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424526 0.000000 9 N 9.170173 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941740 0.000000 11 C 2.201628 1.321097 5.659481 11.329787 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407247 2.966600 10.004535 4.286285 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733299 6.923211 3.169514 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976504 17 C 6.020391 8.031613 2.305366 7.756217 7.336377 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236739 10.379947 6.482613 1.162374 9.093426 20 C 5.620832 7.858187 2.461103 5.390009 6.842566 21 C 6.536852 8.789915 3.730631 4.829831 7.715274 22 C 7.260564 9.511186 4.874980 3.508204 8.330782 23 C 7.182159 9.390763 5.085883 2.591265 8.158193 24 C 6.356269 8.521677 4.248214 3.509325 7.333407 25 C 5.523106 7.716484 2.867576 4.831462 6.634418 26 C 4.024346 4.365369 4.423074 11.339433 4.652804 27 C 4.398192 4.471399 5.180075 11.507106 4.775504 28 C 5.483740 5.047999 6.529368 12.820884 5.623648 29 C 6.175333 5.506988 7.203679 13.910734 6.298123 30 C 5.915791 5.416895 6.684520 13.782179 6.205069 31 C 4.909002 4.866025 5.359353 12.562638 5.432106 32 H 2.100039 2.150098 6.347620 9.643254 1.081838 33 H 3.230380 2.148553 6.153833 12.274437 3.145358 34 H 3.243617 5.022886 1.912373 8.158650 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889746 8.921498 3.349247 7.712525 8.190134 37 H 6.907953 9.116566 4.071851 5.633648 8.111550 38 H 8.093492 10.325599 5.833749 3.490123 9.132591 39 H 6.614054 8.664807 4.888199 3.492589 7.469692 40 H 5.108736 7.194907 2.520193 5.646024 6.196286 41 H 4.188006 4.537489 4.923207 10.699309 4.577861 42 H 7.122999 6.232872 8.277093 14.912508 7.123518 43 H 6.712352 6.088909 7.445593 14.694866 6.974689 44 H 3.258277 3.957385 4.081756 10.967689 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953057 2.986136 9.629655 6.658037 47 H 6.632450 7.913462 3.468439 10.538475 7.736457 48 H 6.078365 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669649 18 C 6.666155 4.379554 4.264953 3.667700 4.343322 19 C 10.368310 8.960330 8.921264 8.914422 9.256571 20 C 7.381182 5.359481 5.277399 4.930074 5.474198 21 C 8.374827 6.405207 6.524104 6.142547 6.763524 22 C 9.253538 7.483980 7.589958 7.340136 7.878862 23 C 9.250482 7.671632 7.622060 7.537871 7.927691 24 C 8.360659 6.825198 6.589764 6.593712 6.867656 25 C 7.383512 5.626581 5.334345 5.232066 5.558026 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861184 5.902130 34 H 4.384350 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125001 5.740461 5.871530 4.948571 5.669216 37 H 8.621377 6.561144 6.817619 6.309320 7.040841 38 H 10.093690 8.347096 8.552892 8.271612 8.857398 39 H 8.606945 7.280576 6.930185 7.069572 7.210349 40 H 6.829380 5.136002 4.615301 4.607074 4.786770 41 H 4.007828 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063056 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707806 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157664 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606905 11.482587 7.761153 32 H 6.761397 7.935455 7.048817 8.888708 7.142673 33 H 5.722140 7.618959 7.213457 11.283114 8.076525 34 H 2.428646 4.176598 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826116 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033090 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774740 8.661645 13.617505 9.866468 44 H 3.378940 5.135202 5.003146 9.874849 6.123347 45 H 2.552589 3.919494 3.531086 8.120788 4.475391 46 H 2.763942 4.792921 4.183512 8.565965 5.078977 47 H 2.689584 4.480672 4.392888 9.428872 5.578471 48 H 3.434301 5.703894 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031566 9.072279 9.025012 7.915829 6.705350 27 C 8.696284 9.603539 9.356626 8.133941 7.049403 28 C 10.079068 10.986590 10.715479 9.471070 8.410977 29 C 10.840787 11.847959 11.703193 10.513520 9.372103 30 C 10.323628 11.430716 11.448784 10.353766 9.123390 31 C 8.969961 10.100848 10.180205 9.137466 7.875338 32 H 7.923986 8.372059 8.095480 7.325225 6.817635 33 H 9.097298 10.060778 10.115155 9.208468 8.151347 34 H 5.105031 5.998753 5.843249 4.725096 3.531857 35 H 6.800762 8.070043 8.397788 7.540982 6.166328 36 H 2.928441 4.248958 5.272060 5.286505 4.290292 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247978 9.040585 8.662396 7.387659 6.404433 42 H 11.918163 12.914328 12.740726 11.530517 10.411037 43 H 11.054337 12.213630 12.314749 11.265667 10.002670 44 H 7.090162 8.247368 8.557005 7.778492 6.542489 45 H 5.419011 6.518346 6.813477 6.092261 4.902039 46 H 6.434164 7.420870 7.299970 6.144545 4.914868 47 H 6.773741 7.929623 8.085242 7.122456 5.811284 48 H 7.826407 8.928558 8.928058 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608478 6.429636 7.194210 7.206752 33 H 3.141588 3.656982 4.065566 4.061790 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594867 10.024135 9.209194 37 H 8.336223 9.142087 10.511773 11.159773 10.518185 38 H 10.051644 10.628421 12.013639 12.845586 12.382243 39 H 8.137887 8.171033 9.453976 10.588987 10.571213 40 H 5.884057 6.111592 7.450802 8.461084 8.304398 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651799 4.733614 5.439411 5.222376 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187354 3.924478 4.233583 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012214 4.960221 0.000000 35 H 2.828394 7.117700 4.771789 3.478053 0.000000 36 H 7.849494 8.739704 8.543084 5.218980 5.204583 37 H 9.141252 8.386709 9.278495 5.635013 6.814618 38 H 11.036389 9.131587 10.904486 7.023350 8.939197 39 H 9.432227 7.372425 9.479929 5.012382 8.078922 40 H 7.115633 6.447213 7.558646 2.743511 5.623991 41 H 3.368800 5.267284 4.217321 3.169807 4.519809 42 H 3.389592 7.975399 4.828798 6.929638 6.059533 43 H 2.135646 7.996786 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023850 46 H 4.246711 7.401176 6.238239 2.643508 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063950 7.871553 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305980 0.000000 38 H 4.708445 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762729 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804679 10.087223 7.322780 5.421497 42 H 11.087156 12.242938 13.917234 11.564548 9.479894 43 H 9.721111 11.165614 13.133880 11.535413 9.225503 44 H 6.026063 7.104834 9.056886 8.291855 6.097292 45 H 4.824831 5.524801 7.339140 6.661948 4.586978 46 H 5.804354 6.869481 8.445809 6.372184 4.036749 47 H 5.371363 6.958470 8.858179 7.542250 5.155848 48 H 6.700585 8.106199 9.917874 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394840 6.057780 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550200 5.130731 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828828671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000020 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2452 580. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000064 0.000000204 -0.000000010 2 9 0.000000249 0.000000815 0.000000477 3 9 -0.000000015 0.000000748 0.000000107 4 8 -0.000000015 0.000000089 -0.000000090 5 7 0.000000262 0.000000049 0.000000493 6 7 0.000000390 -0.000000417 0.000000352 7 7 0.000000493 -0.000000123 0.000000734 8 7 -0.000000118 -0.000000144 -0.000000177 9 7 -0.000000383 -0.000001704 -0.000000844 10 6 0.000000473 -0.000000369 0.000000547 11 6 0.000000510 -0.000000019 0.000000654 12 6 0.000000290 0.000000120 0.000000352 13 6 0.000000077 0.000000367 0.000000127 14 6 -0.000000045 0.000000419 -0.000000010 15 6 -0.000000240 0.000000605 -0.000000198 16 6 -0.000000143 0.000000208 -0.000000108 17 6 -0.000000062 -0.000000129 -0.000000253 18 6 -0.000000172 -0.000000273 -0.000000105 19 6 -0.000000551 -0.000001360 -0.000000922 20 6 -0.000000213 -0.000000557 -0.000000382 21 6 -0.000000183 -0.000000785 -0.000000440 22 6 -0.000000125 -0.000001118 -0.000000557 23 6 -0.000000292 -0.000001168 -0.000000575 24 6 -0.000000382 -0.000000944 -0.000000561 25 6 -0.000000294 -0.000000660 -0.000000482 26 6 0.000000096 0.000000536 0.000000226 27 6 0.000000053 0.000000521 0.000000098 28 6 0.000000017 0.000000773 0.000000215 29 6 0.000000161 0.000001006 0.000000374 30 6 0.000000225 0.000001019 0.000000452 31 6 0.000000138 0.000000821 0.000000368 32 1 0.000000483 -0.000000621 0.000000535 33 1 0.000000514 0.000000301 0.000000770 34 1 -0.000000068 -0.000000101 -0.000000039 35 1 0.000000025 0.000000600 0.000000145 36 1 -0.000000087 -0.000000233 -0.000000206 37 1 -0.000000112 -0.000000726 -0.000000296 38 1 -0.000000222 -0.000001230 -0.000000540 39 1 -0.000000434 -0.000000985 -0.000000732 40 1 -0.000000320 -0.000000479 -0.000000516 41 1 -0.000000055 0.000000345 -0.000000007 42 1 0.000000162 0.000001183 0.000000435 43 1 0.000000282 0.000001210 0.000000602 44 1 0.000000331 0.000000283 0.000000496 45 1 0.000000226 -0.000000038 0.000000329 46 1 -0.000000316 0.000000454 -0.000000358 47 1 -0.000000325 0.000000692 -0.000000314 48 1 -0.000000221 0.000000814 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000033 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= -4.64D-11 DEPred=-4.41D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.35341768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 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-0.00370 D11 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D12 -3.10776 -0.00000 0.00000 -0.00000 -0.00000 -3.10776 D13 0.04405 0.00000 0.00000 0.00000 0.00000 0.04405 D14 -1.56599 0.00000 0.00000 0.00001 0.00001 -1.56598 D15 2.57151 0.00000 0.00000 0.00001 0.00001 2.57153 D16 0.53098 0.00000 0.00000 0.00002 0.00002 0.53099 D17 1.53439 0.00000 0.00000 0.00001 0.00001 1.53440 D18 -0.61130 0.00000 0.00000 0.00001 0.00001 -0.61128 D19 -2.65183 0.00000 0.00000 0.00001 0.00001 -2.65182 D20 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D25 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D26 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01353 0.00000 0.00000 0.00000 0.00000 0.01353 D29 3.14110 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3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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=-9.243481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975530 6.693349 2 9 0 -1.999296 10.813149 2.800569 3 9 0 2.382601 9.366919 -0.039967 4 8 0 1.081471 8.427442 4.474811 5 7 0 1.112728 11.201106 5.092210 6 7 0 2.117577 10.929011 5.949305 7 7 0 2.699223 12.613275 4.557548 8 7 0 -0.488851 7.381083 6.490147 9 7 0 3.764183 4.213643 11.972959 10 6 0 3.042220 11.800589 5.588987 11 6 0 1.476779 12.202170 4.271327 12 6 0 -0.110676 10.433579 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352211 8.341257 4.377537 15 6 0 -1.363538 7.116941 3.455188 16 6 0 -1.474795 7.893208 5.807155 17 6 0 -2.183721 7.277519 8.049442 18 6 0 -0.864190 7.032597 7.768889 19 6 0 2.979997 4.694084 11.262085 20 6 0 0.123379 6.438856 8.679761 21 6 0 -0.114978 6.362644 10.059542 22 6 0 0.815622 5.789163 10.909371 23 6 0 2.015263 5.284087 10.388636 24 6 0 2.268877 5.361892 9.013070 25 6 0 1.328587 5.934720 8.171803 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182925 9.292709 1.975278 28 6 0 1.296069 9.724357 0.662988 29 6 0 0.330579 10.509361 0.053113 30 6 0 -0.787956 10.870534 0.796548 31 6 0 -0.899099 10.438702 2.107759 32 1 0 3.996890 11.854820 6.094990 33 1 0 0.828058 12.596905 3.501730 34 1 0 0.904311 7.985724 5.327958 35 1 0 -2.211719 8.974566 4.140772 36 1 0 -2.733753 7.069965 8.956130 37 1 0 -1.028767 6.770057 10.479514 38 1 0 0.624103 5.737077 11.975688 39 1 0 3.197499 4.971191 8.610942 40 1 0 1.519665 5.988928 7.105918 41 1 0 1.957304 8.680203 2.419938 42 1 0 0.453414 10.828091 -0.975813 43 1 0 -1.575995 11.482673 0.371983 44 1 0 -0.940589 11.085155 4.835920 45 1 0 -0.253852 10.109005 6.146637 46 1 0 -0.481164 6.499087 3.637247 47 1 0 -2.256675 6.513194 3.635038 48 1 0 -1.363552 7.424951 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884176 5.596076 2.841719 0.000000 6 N 5.924576 5.184265 6.195300 3.083098 1.348469 7 N 7.625228 5.329494 5.637040 4.488336 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371710 9 N 9.343262 12.684790 13.144406 9.009732 10.158718 10 C 7.206050 5.845271 6.167899 4.057591 2.080651 11 C 6.591853 4.021891 5.238933 3.800821 1.344810 12 C 4.083771 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712791 3.807186 5.595719 2.955523 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345489 8.773194 4.072117 5.333786 19 C 8.183771 11.568645 12.244535 7.975553 9.159442 20 C 3.979953 7.629225 9.471605 4.749107 6.043869 21 C 4.695788 8.720684 10.828834 6.073228 7.042184 22 C 6.069738 9.945695 11.625134 6.959508 7.950896 23 C 6.759701 10.211071 11.205365 6.762098 7.992359 24 C 6.292597 9.302079 9.900033 5.603867 7.127850 25 C 4.977782 7.982733 8.962371 4.465700 6.104531 26 C 5.259928 2.372855 3.623704 2.356658 3.012484 27 C 6.418207 3.622067 2.346475 2.647007 3.655430 28 C 7.587695 4.076046 1.342557 4.032126 4.672517 29 C 7.833790 3.615124 2.350454 4.944658 5.146141 30 C 6.920197 2.342378 3.607361 4.795110 4.708990 31 C 5.599936 1.353007 4.065834 3.683852 3.679083 32 H 7.991432 6.920443 6.814197 4.782422 3.122707 33 H 6.776752 3.415749 5.039150 4.289000 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448124 7.241670 10.601077 6.039942 6.840439 37 H 4.419719 8.732394 11.359604 6.576966 7.296796 38 H 6.766782 10.808863 12.674542 7.981879 8.802080 39 H 7.118225 9.741436 9.737798 5.790580 7.452488 40 H 4.921524 7.361537 7.951047 3.614013 5.602447 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115124 43 H 7.361161 2.554501 4.507395 5.764526 5.439582 44 H 4.149049 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839083 6.765770 2.721350 2.042557 46 H 4.205337 4.649288 5.472432 2.619522 5.173624 47 H 3.462977 4.387732 6.570563 3.938628 5.954221 48 H 4.608689 3.469747 4.877633 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424529 0.000000 9 N 9.170163 11.255056 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941734 0.000000 11 C 2.201628 1.321097 5.659482 11.329780 2.085210 12 C 2.430540 3.599550 3.369458 10.036986 3.469098 13 C 3.295078 4.407250 2.966599 10.004530 4.286283 14 C 4.605036 5.890386 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357368 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976508 17 C 6.020393 8.031609 2.305366 7.756216 7.336379 18 C 5.232959 7.358980 1.377499 6.858757 6.538024 19 C 8.236730 10.379944 6.482612 1.162374 9.093422 20 C 5.620828 7.858184 2.461103 5.390008 6.842565 21 C 6.536823 8.789883 3.730627 4.829831 7.715244 22 C 7.260535 9.511157 4.874977 3.508204 8.330753 23 C 7.182151 9.390761 5.085882 2.591264 8.158190 24 C 6.356286 8.521704 4.248216 3.509324 7.333432 25 C 5.523128 7.716513 2.867579 4.831462 6.634447 26 C 4.024335 4.365369 4.423073 11.339429 4.652796 27 C 4.398176 4.471402 5.180076 11.507104 4.775493 28 C 5.483723 5.047998 6.529368 12.820882 5.623634 29 C 6.175318 5.506983 7.203679 13.910731 6.298109 30 C 5.915780 5.416888 6.684519 13.782175 6.205056 31 C 4.908993 4.866020 5.359352 12.562632 5.432097 32 H 2.100039 2.150098 6.347625 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274430 3.145358 34 H 3.243613 5.022895 1.912373 8.158646 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921492 3.349247 7.712522 8.190135 37 H 6.907907 9.116512 4.071844 5.633649 8.111500 38 H 8.093450 10.325552 5.833745 3.490123 9.132546 39 H 6.614088 8.664856 4.888202 3.492588 7.469738 40 H 5.108784 7.194965 2.520200 5.646024 6.196342 41 H 4.187989 4.537496 4.923209 10.699308 4.577851 42 H 7.122983 6.232866 8.277094 14.912505 7.123501 43 H 6.712342 6.088899 7.445592 14.694861 6.974677 44 H 3.258280 3.957382 4.081750 10.967675 4.116033 45 H 2.516948 4.185358 2.759490 9.211185 3.746534 46 H 5.632343 6.953064 2.986136 9.629658 6.658036 47 H 6.632447 7.913465 3.468441 10.538482 7.736456 48 H 6.078357 6.931867 4.176265 11.318949 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881584 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965489 2.519205 1.503191 2.479258 17 C 7.205942 4.782501 4.812231 3.912268 4.669653 18 C 6.666150 4.379546 4.264950 3.667700 4.343325 19 C 10.368303 8.960318 8.921259 8.914421 9.256574 20 C 7.381177 5.359471 5.277395 4.930074 5.474201 21 C 8.374794 6.405178 6.524089 6.142543 6.763531 22 C 9.253508 7.483953 7.589944 7.340132 7.878868 23 C 9.250476 7.671621 7.622056 7.537870 7.927694 24 C 8.360679 6.825204 6.589770 6.593714 6.867655 25 C 7.383536 5.626591 5.334353 5.232070 5.558024 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717950 3.581827 2.532475 3.619809 3.661772 28 C 4.380904 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211915 6.626285 7.625630 33 H 1.081173 2.856941 3.581289 4.861188 5.902140 34 H 4.384359 2.658528 1.921933 2.474185 3.066788 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124991 5.740454 5.871528 4.948571 5.669220 37 H 8.621322 6.561100 6.817595 6.309312 7.040849 38 H 10.093644 8.347060 8.552873 8.271606 8.857406 39 H 8.606985 7.280594 6.930199 7.069577 7.210346 40 H 6.829431 5.136032 4.615323 4.607080 4.786763 41 H 4.007841 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063064 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735361 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428890 2.798745 24 C 5.540806 4.942048 3.762361 2.451474 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284731 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213549 7.959215 12.722950 9.089298 31 C 4.527306 6.851783 6.606902 11.482583 7.761149 32 H 6.761402 7.935459 7.048821 8.888706 7.142675 33 H 5.722139 7.618947 7.213450 11.283108 8.076518 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939027 37 H 4.826111 2.738007 2.728278 4.581732 2.162463 38 H 6.863313 5.066778 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033085 2.685432 4.591613 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774738 8.661643 13.617501 9.866465 44 H 3.378935 5.135191 5.003136 9.874836 6.123335 45 H 2.552588 3.919486 3.531076 8.120773 4.475379 46 H 2.763942 4.792924 4.183516 8.565969 5.078981 47 H 2.689585 4.480678 4.392894 9.428878 5.578477 48 H 3.434301 5.703897 5.399619 10.234309 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031553 9.072267 9.025009 7.915837 6.705359 27 C 8.696272 9.603528 9.356625 8.133950 7.049414 28 C 10.079057 10.986580 10.715478 9.471079 8.410988 29 C 10.840775 11.847948 11.703191 10.513528 9.372112 30 C 10.323615 11.430703 11.448780 10.353773 9.123399 31 C 8.969946 10.100834 10.180200 9.137472 7.875346 32 H 7.923959 8.372032 8.095479 7.325254 6.817667 33 H 9.097264 10.060748 10.115149 9.208488 8.151369 34 H 5.105019 5.998743 5.843245 4.725102 3.531867 35 H 6.800756 8.070038 8.397786 7.540984 6.166331 36 H 2.928446 4.248961 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247968 9.040576 8.662396 7.387669 6.404445 42 H 11.918152 12.914317 12.740724 11.530526 10.411046 43 H 11.054323 12.213616 12.314744 11.265673 10.002678 44 H 7.090131 8.247340 8.556992 7.778496 6.542496 45 H 5.418979 6.518316 6.813463 6.092265 4.902047 46 H 6.434172 7.420878 7.299974 6.144543 4.914866 47 H 6.773756 7.929637 8.085248 7.122454 5.811280 48 H 7.826412 8.928563 8.928060 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623581 5.608461 6.429616 7.194190 7.206737 33 H 3.141603 3.657006 4.065590 4.061808 3.593030 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294927 8.307421 9.594867 10.024135 9.209192 37 H 8.336201 9.142067 10.511753 11.159752 10.518162 38 H 10.051625 10.628405 12.013622 12.845569 12.382223 39 H 8.137902 8.171050 9.453994 10.589003 10.571228 40 H 5.884079 6.111615 7.450824 8.461105 8.304417 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982234 4.047948 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321330 3.651802 4.733618 5.439415 5.222379 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471021 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012214 4.960233 0.000000 35 H 2.828393 7.117700 4.771788 3.478054 0.000000 36 H 7.849492 8.739709 8.543069 5.218980 5.204584 37 H 9.141228 8.386662 9.278439 5.634995 6.814608 38 H 11.036369 9.131543 10.904439 7.023335 8.939190 39 H 9.432242 7.372475 9.479969 5.012395 8.078927 40 H 7.115652 6.447272 7.558694 2.743537 5.623998 41 H 3.368800 5.267268 4.217348 3.169807 4.519809 42 H 3.389592 7.975378 4.828814 6.929638 6.059533 43 H 2.135645 7.996771 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682082 3.640361 2.559998 45 H 4.103361 4.595579 3.788892 2.553410 3.023853 46 H 4.246713 7.401172 6.238253 2.643507 3.062083 47 H 4.425518 8.584370 6.822381 3.876358 2.513193 48 H 3.063952 7.871545 5.722870 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305997 0.000000 38 H 4.708452 2.457145 0.000000 39 H 6.301091 4.958710 4.304702 0.000000 40 H 4.762719 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804660 10.087208 7.322799 5.421522 42 H 11.087156 12.242917 13.917217 11.564565 9.479914 43 H 9.721109 11.165589 13.133859 11.535427 9.225520 44 H 6.026053 7.104787 9.056847 8.291870 6.097317 45 H 4.824824 5.524753 7.339100 6.661963 4.587006 46 H 5.804358 6.869491 8.445819 6.372179 4.036738 47 H 5.371370 6.958490 8.858198 7.542241 5.155832 48 H 6.700589 8.106205 9.917880 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906835 4.821752 48 H 3.550200 5.130734 4.544282 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9831178467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000030 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3101 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2858 2398. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000038 0.000000256 -0.000000066 2 9 0.000000267 0.000000811 0.000000494 3 9 -0.000000025 0.000000741 0.000000117 4 8 -0.000000053 0.000000091 0.000000046 5 7 0.000000522 -0.000000112 0.000000418 6 7 0.000000246 -0.000000267 0.000000503 7 7 0.000000551 -0.000000211 0.000000661 8 7 -0.000000073 -0.000000053 -0.000000154 9 7 -0.000000444 -0.000001698 -0.000000885 10 6 0.000000453 -0.000000398 0.000000526 11 6 0.000000440 0.000000193 0.000000662 12 6 0.000000172 0.000000148 0.000000381 13 6 0.000000030 0.000000171 0.000000137 14 6 -0.000000041 0.000000443 0.000000024 15 6 -0.000000244 0.000000613 -0.000000249 16 6 -0.000000173 0.000000199 -0.000000057 17 6 -0.000000122 -0.000000167 -0.000000087 18 6 -0.000000118 -0.000000250 -0.000000387 19 6 -0.000000329 -0.000001445 -0.000000728 20 6 -0.000000201 -0.000000580 -0.000000427 21 6 -0.000000180 -0.000000807 -0.000000302 22 6 -0.000000357 -0.000001044 -0.000000491 23 6 -0.000000293 -0.000001173 -0.000000704 24 6 -0.000000315 -0.000000923 -0.000000654 25 6 -0.000000291 -0.000000624 -0.000000528 26 6 0.000000069 0.000000555 0.000000206 27 6 -0.000000005 0.000000548 0.000000145 28 6 0.000000104 0.000000750 0.000000168 29 6 0.000000121 0.000001007 0.000000374 30 6 0.000000189 0.000001032 0.000000481 31 6 0.000000214 0.000000768 0.000000408 32 1 0.000000470 -0.000000627 0.000000540 33 1 0.000000525 0.000000281 0.000000750 34 1 -0.000000092 -0.000000005 -0.000000205 35 1 0.000000039 0.000000587 0.000000144 36 1 -0.000000164 -0.000000228 -0.000000191 37 1 -0.000000132 -0.000000770 -0.000000292 38 1 -0.000000238 -0.000001266 -0.000000522 39 1 -0.000000405 -0.000000973 -0.000000746 40 1 -0.000000294 -0.000000468 -0.000000487 41 1 -0.000000050 0.000000343 -0.000000012 42 1 0.000000160 0.000001188 0.000000416 43 1 0.000000290 0.000001209 0.000000591 44 1 0.000000343 0.000000299 0.000000540 45 1 0.000000256 -0.000000078 0.000000279 46 1 -0.000000324 0.000000445 -0.000000357 47 1 -0.000000308 0.000000703 -0.000000311 48 1 -0.000000226 0.000000789 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000029 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 2.09D-11 DEPred=-9.24D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.71715456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.446401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112731 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949313 7 7 0 2.699234 12.613268 4.557538 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764181 4.213630 11.972956 10 6 0 3.042220 11.800594 5.588991 11 6 0 1.476791 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377541 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183719 7.277526 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979995 4.694075 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114990 6.362616 10.059540 22 6 0 0.815610 5.789132 10.909368 23 6 0 2.015263 5.284081 10.388635 24 6 0 2.268889 5.361914 9.013073 25 6 0 1.328598 5.934746 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292705 1.975276 28 6 0 1.296065 9.724349 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996886 11.854829 6.095001 33 1 0 0.828077 12.596891 3.501706 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733752 7.069973 8.956134 37 1 0 -1.028788 6.770008 10.479512 38 1 0 0.624081 5.737023 11.975682 39 1 0 3.197519 4.971233 8.610947 40 1 0 1.519686 5.988974 7.105925 41 1 0 1.957301 8.680200 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 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6.331302 9.521314 4.976122 5.916618 18 C 2.540814 6.345492 8.773194 4.072118 5.333791 19 C 8.183772 11.568651 12.244536 7.975556 9.159453 20 C 3.979954 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828842 6.073238 7.042211 22 C 6.069737 9.945708 11.625142 6.959517 7.950922 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900025 5.603861 7.127841 25 C 4.977783 7.982728 8.962363 4.465692 6.104518 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920197 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991426 6.920448 6.814218 4.782425 3.122707 33 H 6.776759 3.415752 5.039127 4.288985 2.135163 34 H 4.102361 4.776290 5.736520 0.976913 3.230740 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241672 10.601076 6.039942 6.840443 37 H 4.419718 8.732416 11.359619 6.576983 7.296838 38 H 6.766780 10.808881 12.674554 7.981893 8.802117 39 H 7.118226 9.741427 9.737783 5.790568 7.452466 40 H 4.921526 7.361524 7.951030 3.613992 5.602414 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149052 2.310302 6.145747 3.358953 2.072497 45 H 3.492323 3.839081 6.765771 2.721349 2.042557 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462975 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469746 4.877632 3.355598 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170176 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941743 0.000000 11 C 2.201628 1.321097 5.659482 11.329789 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966600 10.004535 4.286285 14 C 4.605037 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357365 6.774982 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020391 8.031612 2.305366 7.756216 7.336377 18 C 5.232960 7.358982 1.377499 6.858758 6.538024 19 C 8.236741 10.379951 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390008 6.842568 21 C 6.536848 8.789911 3.730630 4.829831 7.715270 22 C 7.260561 9.511183 4.874979 3.508204 8.330779 23 C 7.182161 9.390766 5.085883 2.591265 8.158196 24 C 6.356276 8.521686 4.248215 3.509325 7.333416 25 C 5.523114 7.716492 2.867577 4.831462 6.634427 26 C 4.024344 4.365369 4.423074 11.339433 4.652803 27 C 4.398190 4.471400 5.180076 11.507107 4.775503 28 C 5.483738 5.047999 6.529368 12.820885 5.623647 29 C 6.175331 5.506987 7.203679 13.910734 6.298121 30 C 5.915789 5.416894 6.684520 13.782179 6.205067 31 C 4.909000 4.866023 5.359353 12.562637 5.432105 32 H 2.100039 2.150098 6.347622 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243618 5.022888 1.912373 8.158650 4.380865 35 H 5.082662 6.126276 3.320697 10.941708 6.139024 36 H 6.889746 8.921496 3.349247 7.712525 8.190133 37 H 6.907945 9.116557 4.071850 5.633648 8.111542 38 H 8.093486 10.325592 5.833748 3.490123 9.132585 39 H 6.614065 8.664820 4.888199 3.492589 7.469706 40 H 5.108749 7.194921 2.520195 5.646024 6.196300 41 H 4.188005 4.537491 4.923208 10.699310 4.577861 42 H 7.122996 6.232871 8.277094 14.912509 7.123515 43 H 6.712350 6.088907 7.445593 14.694866 6.974686 44 H 3.258278 3.957385 4.081755 10.967688 4.116032 45 H 2.516943 4.185358 2.759494 9.211199 3.746532 46 H 5.632350 6.953059 2.986135 9.629654 6.658038 47 H 6.632450 7.913463 3.468438 10.538475 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205948 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264953 3.667700 4.343322 19 C 10.368312 8.960329 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474198 21 C 8.374822 6.405203 6.524101 6.142546 6.763525 22 C 9.253535 7.483977 7.589956 7.340135 7.878862 23 C 9.250484 7.671632 7.622060 7.537870 7.927691 24 C 8.360666 6.825201 6.589766 6.593712 6.867654 25 C 7.383519 5.626584 5.334347 5.232067 5.558025 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654943 29 C 4.687502 5.081116 4.350621 5.121825 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581281 4.861184 5.902132 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740460 5.871529 4.948571 5.669217 37 H 8.621368 6.561136 6.817615 6.309318 7.040842 38 H 10.093684 8.347091 8.552889 8.271610 8.857399 39 H 8.606956 7.280582 6.930188 7.069573 7.210347 40 H 6.829392 5.136010 4.615306 4.607075 4.786767 41 H 4.007831 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222800 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428890 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959217 12.722954 9.089301 31 C 4.527306 6.851785 6.606904 11.482587 7.761152 32 H 6.761398 7.935455 7.048819 8.888713 7.142675 33 H 5.722140 7.618957 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797426 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581731 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267911 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661644 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874848 6.123346 45 H 2.552588 3.919492 3.531084 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705352 27 C 8.696282 9.603537 9.356627 8.133943 7.049406 28 C 10.079067 10.986589 10.715480 9.471072 8.410980 29 C 10.840785 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969959 10.100845 10.180205 9.137468 7.875340 32 H 7.923983 8.372056 8.095484 7.325236 6.817645 33 H 9.097293 10.060775 10.115156 9.208474 8.151353 34 H 5.105029 5.998752 5.843249 4.725098 3.531859 35 H 6.800761 8.070042 8.397788 7.540983 6.166328 36 H 2.928442 4.248958 5.272059 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040584 8.662397 7.387662 6.404436 42 H 11.918162 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002672 44 H 7.090157 8.247364 8.557004 7.778495 6.542492 45 H 5.419006 6.518342 6.813476 6.092264 4.902042 46 H 6.434165 7.420870 7.299969 6.144543 4.914866 47 H 6.773743 7.929625 8.085242 7.122454 5.811282 48 H 7.826407 8.928558 8.928057 7.816282 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623590 5.608476 6.429634 7.194207 7.206750 33 H 3.141590 3.656985 4.065569 4.061792 3.593021 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336219 9.142083 10.511769 11.159769 10.518181 38 H 10.051641 10.628419 12.013636 12.845583 12.382239 39 H 8.137891 8.171037 9.453980 10.588990 10.571216 40 H 5.884062 6.111597 7.450807 8.461089 8.304402 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439412 5.222377 47 H 4.004459 4.723489 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012215 4.960223 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739704 8.543081 5.218980 5.204583 37 H 9.141248 8.386701 9.278485 5.635010 6.814616 38 H 11.036385 9.131581 10.904479 7.023348 8.939196 39 H 9.432231 7.372440 9.479939 5.012385 8.078923 40 H 7.115637 6.447228 7.558656 2.743517 5.623992 41 H 3.368800 5.267282 4.217325 3.169807 4.519809 42 H 3.389592 7.975396 4.828799 6.929638 6.059533 43 H 2.135646 7.996783 4.100765 6.553033 4.571490 44 H 2.804012 5.153283 2.682089 3.640363 2.559999 45 H 4.103360 4.595575 3.788896 2.553411 3.023851 46 H 4.246711 7.401176 6.238241 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871552 5.722860 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305983 0.000000 38 H 4.708446 2.457144 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804675 10.087220 7.322784 5.421502 42 H 11.087156 12.242935 13.917232 11.564551 9.479898 43 H 9.721111 11.165609 13.133876 11.535417 9.225506 44 H 6.026060 7.104825 9.056880 8.291860 6.097299 45 H 4.824829 5.524793 7.339134 6.661953 4.586985 46 H 5.804355 6.869482 8.445809 6.372181 4.036745 47 H 5.371364 6.958473 8.858182 7.542246 5.155843 48 H 6.700586 8.106200 9.917874 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394841 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906836 4.821750 48 H 3.550199 5.130731 4.544280 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828828293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3483. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3483. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1614 1397. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000066 0.000000180 0.000000048 2 9 0.000000233 0.000000820 0.000000482 3 9 -0.000000034 0.000000754 0.000000122 4 8 0.000000017 0.000000098 -0.000000138 5 7 0.000000174 0.000000066 0.000000453 6 7 0.000000449 -0.000000445 0.000000398 7 7 0.000000448 -0.000000158 0.000000753 8 7 -0.000000008 -0.000000200 -0.000000107 9 7 -0.000000427 -0.000001674 -0.000000885 10 6 0.000000486 -0.000000329 0.000000519 11 6 0.000000597 -0.000000003 0.000000656 12 6 0.000000304 0.000000103 0.000000337 13 6 0.000000105 0.000000388 0.000000158 14 6 -0.000000027 0.000000408 -0.000000059 15 6 -0.000000241 0.000000600 -0.000000200 16 6 -0.000000240 0.000000252 -0.000000151 17 6 -0.000000020 -0.000000124 -0.000000289 18 6 -0.000000259 -0.000000279 -0.000000031 19 6 -0.000000308 -0.000001515 -0.000000703 20 6 -0.000000229 -0.000000547 -0.000000377 21 6 -0.000000192 -0.000000768 -0.000000535 22 6 -0.000000271 -0.000001053 -0.000000511 23 6 -0.000000388 -0.000001110 -0.000000641 24 6 -0.000000356 -0.000000930 -0.000000734 25 6 -0.000000359 -0.000000631 -0.000000469 26 6 0.000000096 0.000000526 0.000000243 27 6 0.000000094 0.000000510 0.000000061 28 6 0.000000003 0.000000787 0.000000197 29 6 0.000000166 0.000000995 0.000000397 30 6 0.000000254 0.000001012 0.000000424 31 6 0.000000097 0.000000857 0.000000339 32 1 0.000000467 -0.000000625 0.000000531 33 1 0.000000504 0.000000298 0.000000766 34 1 -0.000000088 -0.000000119 -0.000000002 35 1 0.000000009 0.000000612 0.000000147 36 1 -0.000000060 -0.000000222 -0.000000250 37 1 -0.000000088 -0.000000737 -0.000000292 38 1 -0.000000203 -0.000001246 -0.000000506 39 1 -0.000000397 -0.000001003 -0.000000717 40 1 -0.000000308 -0.000000482 -0.000000513 41 1 -0.000000054 0.000000340 0.000000004 42 1 0.000000160 0.000001179 0.000000447 43 1 0.000000283 0.000001207 0.000000608 44 1 0.000000316 0.000000290 0.000000488 45 1 0.000000219 -0.000000047 0.000000357 46 1 -0.000000305 0.000000452 -0.000000352 47 1 -0.000000333 0.000000692 -0.000000308 48 1 -0.000000221 0.000000823 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001674 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000038 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= -7.91D-11 DEPred=-6.45D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.46582489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 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3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D30 0.92238 0.00000 0.00000 0.00000 0.00000 0.92239 D31 3.03908 0.00000 0.00000 0.00000 0.00000 3.03909 D32 -1.13062 0.00000 0.00000 0.00000 0.00000 -1.13062 D33 3.05158 0.00000 0.00000 0.00000 0.00000 3.05158 D34 -1.11491 0.00000 0.00000 0.00000 0.00000 -1.11490 D35 0.99857 0.00000 0.00000 0.00000 0.00000 0.99858 D36 -1.14310 0.00000 0.00000 0.00000 0.00000 -1.14310 D37 0.97360 -0.00000 0.00000 0.00000 0.00000 0.97361 D38 3.08708 0.00000 0.00000 0.00000 0.00000 3.08708 D39 -1.05210 0.00000 0.00000 0.00000 0.00000 -1.05210 D40 1.07622 0.00000 0.00000 0.00000 0.00000 1.07623 D41 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.03494 0.00000 0.00000 0.00000 0.00000 -1.03494 D44 1.02936 0.00000 0.00000 0.00000 0.00000 1.02936 D45 1.01390 0.00000 0.00000 0.00000 0.00000 1.01390 D46 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D47 -1.07667 -0.00000 0.00000 0.00000 0.00000 -1.07666 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0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000019 0.000004 NO Predicted change in Energy=-8.583003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975531 6.693349 2 9 0 -1.999296 10.813148 2.800569 3 9 0 2.382603 9.366920 -0.039966 4 8 0 1.081472 8.427442 4.474812 5 7 0 1.112727 11.201106 5.092210 6 7 0 2.117577 10.929012 5.949304 7 7 0 2.699219 12.613278 4.557547 8 7 0 -0.488850 7.381082 6.490147 9 7 0 3.764182 4.213640 11.972959 10 6 0 3.042219 11.800591 5.588986 11 6 0 1.476776 12.202172 4.271327 12 6 0 -0.110677 10.433578 5.114465 13 6 0 -0.055619 9.193674 4.182002 14 6 0 -1.352210 8.341256 4.377536 15 6 0 -1.363536 7.116940 3.455188 16 6 0 -1.474794 7.893207 5.807155 17 6 0 -2.183720 7.277521 8.049443 18 6 0 -0.864190 7.032597 7.768889 19 6 0 2.979996 4.694082 11.262085 20 6 0 0.123378 6.438856 8.679761 21 6 0 -0.114976 6.362649 10.059542 22 6 0 0.815624 5.789167 10.909371 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268874 5.361885 9.013069 25 6 0 1.328584 5.934715 8.171803 26 6 0 0.066466 9.647614 2.732749 27 6 0 1.182926 9.292710 1.975278 28 6 0 1.296070 9.724358 0.662988 29 6 0 0.330580 10.509362 0.053114 30 6 0 -0.787956 10.870534 0.796549 31 6 0 -0.899099 10.438702 2.107760 32 1 0 3.996889 11.854824 6.094988 33 1 0 0.828053 12.596907 3.501731 34 1 0 0.904311 7.985723 5.327958 35 1 0 -2.211719 8.974565 4.140772 36 1 0 -2.733752 7.069967 8.956130 37 1 0 -1.028763 6.770066 10.479515 38 1 0 0.624107 5.737085 11.975689 39 1 0 3.197494 4.971181 8.610941 40 1 0 1.519661 5.988918 7.105917 41 1 0 1.957305 8.680204 2.419939 42 1 0 0.453415 10.828092 -0.975812 43 1 0 -1.575995 11.482673 0.371984 44 1 0 -0.940590 11.085154 4.835921 45 1 0 -0.253852 10.109004 6.146637 46 1 0 -0.481162 6.499087 3.637248 47 1 0 -2.256673 6.513192 3.635038 48 1 0 -1.363550 7.424950 2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912916 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439567 3.884175 5.596075 2.841720 0.000000 6 N 5.924575 5.184264 6.195299 3.083098 1.348469 7 N 7.625226 5.329492 5.637040 4.488337 2.190217 8 N 2.553774 5.260561 7.404807 2.760862 4.371711 9 N 9.343262 12.684791 13.144407 9.009732 10.158720 10 C 7.206050 5.845270 6.167897 4.057591 2.080651 11 C 6.591850 4.021889 5.238934 3.800823 1.344810 12 C 4.083769 3.010826 5.824291 2.419702 1.444406 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002632 5.874959 2.437150 3.842579 15 C 3.712792 3.807187 5.595719 2.955522 5.048974 16 C 1.735020 4.223827 7.158224 2.931730 4.260118 17 C 1.713265 6.331299 9.521315 4.976122 5.916613 18 C 2.540814 6.345489 8.773195 4.072117 5.333786 19 C 8.183771 11.568646 12.244536 7.975553 9.159444 20 C 3.979953 7.629225 9.471605 4.749107 6.043870 21 C 4.695789 8.720682 10.828833 6.073226 7.042181 22 C 6.069738 9.945694 11.625134 6.959506 7.950894 23 C 6.759701 10.211071 11.205365 6.762098 7.992360 24 C 6.292597 9.302080 9.900035 5.603869 7.127855 25 C 4.977782 7.982734 8.962373 4.465702 6.104536 26 C 5.259927 2.372855 3.623704 2.356658 3.012484 27 C 6.418206 3.622067 2.346475 2.647007 3.655430 28 C 7.587694 4.076046 1.342557 4.032126 4.672516 29 C 7.833789 3.615124 2.350454 4.944658 5.146140 30 C 6.920196 2.342378 3.607361 4.795110 4.708990 31 C 5.599935 1.353007 4.065834 3.683852 3.679083 32 H 7.991432 6.920442 6.814194 4.782423 3.122707 33 H 6.776749 3.415747 5.039153 4.289002 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230743 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241668 10.601077 6.039941 6.840438 37 H 4.419719 8.732391 11.359602 6.576964 7.296790 38 H 6.766782 10.808861 12.674541 7.981877 8.802077 39 H 7.118224 9.741438 9.737801 5.790583 7.452495 40 H 4.921523 7.361539 7.951051 3.614017 5.602456 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115123 43 H 7.361160 2.554501 4.507395 5.764526 5.439581 44 H 4.149045 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839084 6.765770 2.721349 2.042557 46 H 4.205338 4.649289 5.472433 2.619522 5.173624 47 H 3.462979 4.387733 6.570563 3.938628 5.954221 48 H 4.608690 3.469748 4.877633 3.355595 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424531 0.000000 9 N 9.170166 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728228 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329784 2.085210 12 C 2.430540 3.599550 3.369458 10.036986 3.469098 13 C 3.295078 4.407251 2.966599 10.004530 4.286283 14 C 4.605036 5.890387 2.475974 10.045154 5.722378 15 C 5.733294 6.923215 3.169514 10.357367 6.774980 16 C 4.705470 6.423626 1.304161 8.888376 5.976509 17 C 6.020393 8.031608 2.305366 7.756216 7.336379 18 C 5.232961 7.358981 1.377499 6.858757 6.538025 19 C 8.236733 10.379948 6.482612 1.162374 9.093426 20 C 5.620830 7.858186 2.461103 5.390008 6.842567 21 C 6.536821 8.789881 3.730626 4.829831 7.715243 22 C 7.260534 9.511156 4.874976 3.508204 8.330753 23 C 7.182154 9.390764 5.085882 2.591265 8.158194 24 C 6.356292 8.521712 4.248216 3.509325 7.333440 25 C 5.523135 7.716520 2.867580 4.831462 6.634455 26 C 4.024334 4.365368 4.423073 11.339429 4.652796 27 C 4.398174 4.471402 5.180076 11.507104 4.775492 28 C 5.483721 5.047998 6.529369 12.820883 5.623632 29 C 6.175316 5.506981 7.203679 13.910731 6.298106 30 C 5.915778 5.416886 6.684519 13.782175 6.205054 31 C 4.908992 4.866018 5.359353 12.562633 5.432096 32 H 2.100039 2.150098 6.347627 9.643256 1.081838 33 H 3.230380 2.148552 6.153835 12.274433 3.145358 34 H 3.243615 5.022897 1.912373 8.158646 4.380868 35 H 5.082663 6.126275 3.320696 10.941707 6.139024 36 H 6.889748 8.921491 3.349247 7.712523 8.190135 37 H 6.907902 9.116506 4.071843 5.633650 8.111495 38 H 8.093447 10.325548 5.833745 3.490123 9.132543 39 H 6.614097 8.664867 4.888203 3.492588 7.469750 40 H 5.108795 7.194976 2.520200 5.646024 6.196354 41 H 4.187988 4.537497 4.923209 10.699308 4.577851 42 H 7.122981 6.232864 8.277094 14.912506 7.123499 43 H 6.712341 6.088897 7.445593 14.694862 6.974674 44 H 3.258280 3.957382 4.081749 10.967675 4.116033 45 H 2.516948 4.185358 2.759489 9.211185 3.746535 46 H 5.632343 6.953065 2.986136 9.629657 6.658036 47 H 6.632448 7.913466 3.468440 10.538480 7.736456 48 H 6.078356 6.931867 4.176265 11.318948 6.977370 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377465 1.552380 0.000000 14 C 4.787600 2.542102 1.563969 0.000000 15 C 5.881585 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965488 2.519205 1.503191 2.479258 17 C 7.205940 4.782499 4.812230 3.912268 4.669653 18 C 6.666150 4.379545 4.264950 3.667700 4.343325 19 C 10.368306 8.960318 8.921259 8.914421 9.256573 20 C 7.381178 5.359470 5.277395 4.930074 5.474201 21 C 8.374792 6.405175 6.524087 6.142542 6.763531 22 C 9.253506 7.483951 7.589943 7.340132 7.878868 23 C 9.250478 7.671621 7.622056 7.537869 7.927694 24 C 8.360685 6.825206 6.589771 6.593714 6.867653 25 C 7.383541 5.626593 5.334355 5.232070 5.558023 26 C 3.298782 2.514297 1.523581 2.534667 2.995185 27 C 3.717951 3.581827 2.532475 3.619809 3.661772 28 C 4.380905 4.722031 3.806855 4.766993 4.654945 29 C 4.687505 5.081115 4.350621 5.121825 5.094376 30 C 4.356186 4.392499 3.848308 4.420306 4.635637 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211914 6.626285 7.625630 33 H 1.081173 2.856941 3.581290 4.861188 5.902141 34 H 4.384361 2.658528 1.921933 2.474185 3.066787 35 H 4.903008 2.737002 2.167597 1.093569 2.154115 36 H 8.124989 5.740452 5.871527 4.948571 5.669221 37 H 8.621316 6.561095 6.817592 6.309311 7.040850 38 H 10.093641 8.347056 8.552870 8.271606 8.857407 39 H 8.606994 7.280599 6.930201 7.069577 7.210344 40 H 6.829440 5.136037 4.615327 4.607081 4.786760 41 H 4.007843 3.822479 2.724037 3.860047 3.813597 42 H 5.519768 6.129056 5.434472 6.172761 6.058690 43 H 5.004195 5.073351 4.697584 5.095393 5.348918 44 H 2.722160 1.091281 2.188260 2.812210 4.222799 45 H 3.300486 1.091433 2.176446 2.731491 4.174655 46 H 6.063065 4.218964 2.781842 2.168026 1.092461 47 H 6.834325 4.707806 3.511238 2.170524 1.092955 48 H 5.862249 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594601 2.534436 1.468846 4.227635 0.000000 21 C 4.719588 3.026085 2.501449 3.716057 1.402290 22 C 5.975417 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942047 3.762360 2.451475 2.423657 25 C 4.157665 3.762231 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750403 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213548 7.959215 12.722951 9.089298 31 C 4.527306 6.851782 6.606902 11.482583 7.761149 32 H 6.761403 7.935460 7.048823 8.888711 7.142678 33 H 5.722139 7.618945 7.213450 11.283111 8.076518 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603724 2.939026 37 H 4.826110 2.738008 2.728278 4.581732 2.162463 38 H 6.863313 5.066779 4.646563 2.673443 3.406810 39 H 6.183019 5.881492 4.632037 2.674445 3.407197 40 H 3.778870 4.033084 2.685431 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752878 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774737 8.661642 13.617501 9.866465 44 H 3.378933 5.135189 5.003134 9.874836 6.123334 45 H 2.552588 3.919485 3.531075 8.120773 4.475378 46 H 2.763942 4.792925 4.183515 8.565968 5.078980 47 H 2.689585 4.480680 4.392894 9.428877 5.578477 48 H 3.434301 5.703897 5.399619 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789154 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031551 9.072265 9.025009 7.915838 6.705361 27 C 8.696271 9.603527 9.356625 8.133951 7.049415 28 C 10.079056 10.986579 10.715478 9.471081 8.410990 29 C 10.840773 11.847947 11.703191 10.513530 9.372114 30 C 10.323613 11.430702 11.448781 10.353774 9.123400 31 C 8.969945 10.100833 10.180201 9.137474 7.875347 32 H 7.923958 8.372032 8.095484 7.325263 6.817675 33 H 9.097261 10.060746 10.115150 9.208493 8.151374 34 H 5.105018 5.998741 5.843245 4.725104 3.531868 35 H 6.800756 8.070038 8.397786 7.540985 6.166331 36 H 2.928447 4.248961 5.272057 5.286498 4.290285 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142831 1.084233 41 H 8.247967 9.040575 8.662396 7.387671 6.404447 42 H 11.918150 12.914316 12.740724 11.530528 10.411048 43 H 11.054321 12.213615 12.314745 11.265675 10.002679 44 H 7.090128 8.247337 8.556991 7.778498 6.542498 45 H 5.418975 6.518313 6.813462 6.092267 4.902049 46 H 6.434172 7.420877 7.299973 6.144541 4.914863 47 H 6.773757 7.929638 8.085247 7.122451 5.811277 48 H 7.826411 8.928563 8.928059 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623580 5.608460 6.429613 7.194188 7.206735 33 H 3.141604 3.657008 4.065592 4.061809 3.593029 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024134 9.209192 37 H 8.336198 9.142064 10.511750 11.159749 10.518159 38 H 10.051623 10.628403 12.013621 12.845567 12.382221 39 H 8.137905 8.171053 9.453997 10.589006 10.571230 40 H 5.884082 6.111618 7.450827 8.461108 8.304420 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047949 45 H 3.459786 4.486747 5.711446 6.134564 5.430345 46 H 3.321331 3.651802 4.733619 5.439416 5.222380 47 H 4.004460 4.723490 5.636191 5.957636 5.403756 48 H 2.662979 3.187354 3.924480 4.233586 3.846569 31 32 33 34 35 31 C 0.000000 32 H 6.471019 0.000000 33 H 3.095813 4.161392 0.000000 34 H 4.431599 5.012216 4.960235 0.000000 35 H 2.828393 7.117701 4.771787 3.478054 0.000000 36 H 7.849491 8.739709 8.543066 5.218980 5.204584 37 H 9.141225 8.386657 9.278432 5.634992 6.814607 38 H 11.036367 9.131540 10.904435 7.023334 8.939190 39 H 9.432244 7.372489 9.479977 5.012398 8.078928 40 H 7.115655 6.447285 7.558702 2.743542 5.623999 41 H 3.368800 5.267267 4.217350 3.169807 4.519809 42 H 3.389592 7.975375 4.828815 6.929638 6.059532 43 H 2.135645 7.996768 4.100766 6.553034 4.571489 44 H 2.804013 5.153284 2.682081 3.640361 2.559997 45 H 4.103362 4.595579 3.788892 2.553409 3.023854 46 H 4.246714 7.401172 6.238254 2.643506 3.062083 47 H 4.425519 8.584371 6.822381 3.876358 2.513193 48 H 3.063953 7.871544 5.722871 3.740473 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305999 0.000000 38 H 4.708453 2.457146 0.000000 39 H 6.301090 4.958710 4.304702 0.000000 40 H 4.762717 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804658 10.087206 7.322802 5.421526 42 H 11.087156 12.242915 13.917215 11.564567 9.479917 43 H 9.721108 11.165587 13.133857 11.535430 9.225523 44 H 6.026050 7.104781 9.056843 8.291874 6.097321 45 H 4.824822 5.524747 7.339096 6.661967 4.587011 46 H 5.804358 6.869492 8.445819 6.372176 4.036735 47 H 5.371371 6.958493 8.858199 7.542238 5.155828 48 H 6.700590 8.106205 9.917880 8.081840 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982105 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490736 6.394845 6.057784 4.762342 4.402296 47 H 4.891832 6.871890 5.983860 4.906834 4.821752 48 H 3.550199 5.130734 4.544283 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304980 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830851912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3283 3021. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3133 1504. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000024 0.000000268 -0.000000094 2 9 0.000000277 0.000000809 0.000000486 3 9 -0.000000007 0.000000737 0.000000101 4 8 -0.000000076 0.000000090 0.000000069 5 7 0.000000538 -0.000000139 0.000000468 6 7 0.000000236 -0.000000228 0.000000457 7 7 0.000000613 -0.000000180 0.000000665 8 7 -0.000000187 0.000000015 -0.000000261 9 7 -0.000000462 -0.000001687 -0.000000901 10 6 0.000000428 -0.000000438 0.000000553 11 6 0.000000392 0.000000166 0.000000657 12 6 0.000000176 0.000000149 0.000000391 13 6 0.000000015 0.000000181 0.000000107 14 6 -0.000000068 0.000000449 0.000000059 15 6 -0.000000237 0.000000610 -0.000000247 16 6 -0.000000041 0.000000144 -0.000000003 17 6 -0.000000190 -0.000000162 -0.000000053 18 6 -0.000000050 -0.000000238 -0.000000483 19 6 -0.000000378 -0.000001417 -0.000000771 20 6 -0.000000173 -0.000000599 -0.000000395 21 6 -0.000000170 -0.000000822 -0.000000268 22 6 -0.000000287 -0.000001078 -0.000000503 23 6 -0.000000299 -0.000001169 -0.000000700 24 6 -0.000000323 -0.000000927 -0.000000591 25 6 -0.000000257 -0.000000638 -0.000000534 26 6 0.000000069 0.000000563 0.000000190 27 6 -0.000000050 0.000000559 0.000000186 28 6 0.000000117 0.000000734 0.000000186 29 6 0.000000115 0.000001019 0.000000353 30 6 0.000000166 0.000001036 0.000000503 31 6 0.000000259 0.000000731 0.000000437 32 1 0.000000474 -0.000000622 0.000000538 33 1 0.000000515 0.000000291 0.000000733 34 1 -0.000000071 -0.000000003 -0.000000218 35 1 0.000000050 0.000000572 0.000000146 36 1 -0.000000185 -0.000000237 -0.000000148 37 1 -0.000000147 -0.000000765 -0.000000289 38 1 -0.000000239 -0.000001267 -0.000000534 39 1 -0.000000416 -0.000000964 -0.000000740 40 1 -0.000000299 -0.000000463 -0.000000482 41 1 -0.000000051 0.000000346 -0.000000018 42 1 0.000000163 0.000001190 0.000000404 43 1 0.000000287 0.000001213 0.000000585 44 1 0.000000352 0.000000297 0.000000544 45 1 0.000000265 -0.000000061 0.000000254 46 1 -0.000000339 0.000000449 -0.000000364 47 1 -0.000000304 0.000000702 -0.000000316 48 1 -0.000000226 0.000000783 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001687 RMS 0.000000509 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 0.000000036 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= 6.50D-11 DEPred=-8.58D-12 R=-7.58D+00 Trust test=-7.58D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.32056299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 -0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 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0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.533503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975541 6.693355 2 9 0 -1.999296 10.813150 2.800567 3 9 0 2.382596 9.366907 -0.039970 4 8 0 1.081472 8.427449 4.474814 5 7 0 1.112730 11.201111 5.092206 6 7 0 2.117571 10.929025 5.949314 7 7 0 2.699233 12.613268 4.557539 8 7 0 -0.488849 7.381090 6.490151 9 7 0 3.764180 4.213629 11.972956 10 6 0 3.042220 11.800595 5.588992 11 6 0 1.476791 12.202164 4.271313 12 6 0 -0.110676 10.433587 5.114461 13 6 0 -0.055620 9.193679 4.182002 14 6 0 -1.352210 8.341262 4.377541 15 6 0 -1.363539 7.116944 3.455195 16 6 0 -1.474793 7.893216 5.807160 17 6 0 -2.183718 7.277527 8.049447 18 6 0 -0.864189 7.032602 7.768892 19 6 0 2.979995 4.694074 11.262083 20 6 0 0.123379 6.438857 8.679763 21 6 0 -0.114989 6.362617 10.059540 22 6 0 0.815611 5.789132 10.909368 23 6 0 2.015263 5.284080 10.388635 24 6 0 2.268888 5.361912 9.013073 25 6 0 1.328598 5.934745 8.171808 26 6 0 0.066464 9.647614 2.732748 27 6 0 1.182922 9.292706 1.975277 28 6 0 1.296065 9.724348 0.662984 29 6 0 0.330574 10.509351 0.053108 30 6 0 -0.787960 10.870528 0.796544 31 6 0 -0.899101 10.438701 2.107757 32 1 0 3.996885 11.854831 6.095003 33 1 0 0.828077 12.596890 3.501705 34 1 0 0.904310 7.985731 5.327960 35 1 0 -2.211719 8.974571 4.140776 36 1 0 -2.733751 7.069974 8.956135 37 1 0 -1.028787 6.770009 10.479512 38 1 0 0.624082 5.737024 11.975682 39 1 0 3.197518 4.971231 8.610946 40 1 0 1.519686 5.988972 7.105925 41 1 0 1.957301 8.680201 2.419938 42 1 0 0.453408 10.828078 -0.975819 43 1 0 -1.575999 11.482666 0.371978 44 1 0 -0.940588 11.085164 4.835915 45 1 0 -0.253853 10.109016 6.146634 46 1 0 -0.481165 6.499091 3.637254 47 1 0 -2.256676 6.513198 3.635048 48 1 0 -1.363555 7.424952 2.406752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439568 3.884178 5.596079 2.841716 0.000000 6 N 5.924569 5.184268 6.195319 3.083104 1.348469 7 N 7.625228 5.329499 5.637039 4.488327 2.190217 8 N 2.553774 5.260563 7.404806 2.760862 4.371712 9 N 9.343262 12.684797 13.144407 9.009736 10.158730 10 C 7.206045 5.845276 6.167914 4.057590 2.080651 11 C 6.591855 4.021895 5.238924 3.800810 1.344810 12 C 4.083771 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595716 2.955524 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331302 9.521314 4.976122 5.916617 18 C 2.540814 6.345492 8.773193 4.072118 5.333790 19 C 8.183772 11.568651 12.244536 7.975557 9.159453 20 C 3.979953 7.629229 9.471604 4.749109 6.043876 21 C 4.695788 8.720697 10.828841 6.073238 7.042210 22 C 6.069737 9.945708 11.625141 6.959517 7.950922 23 C 6.759702 10.211076 11.205365 6.762101 7.992369 24 C 6.292599 9.302076 9.900025 5.603862 7.127842 25 C 4.977783 7.982728 8.962363 4.465692 6.104519 26 C 5.259927 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672520 29 C 7.833789 3.615124 2.350454 4.944658 5.146145 30 C 6.920196 2.342378 3.607361 4.795110 4.708994 31 C 5.599936 1.353007 4.065834 3.683851 3.679086 32 H 7.991425 6.920448 6.814219 4.782425 3.122707 33 H 6.776758 3.415753 5.039125 4.288984 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601076 6.039942 6.840442 37 H 4.419718 8.732415 11.359618 6.576983 7.296837 38 H 6.766781 10.808881 12.674554 7.981893 8.802116 39 H 7.118226 9.741427 9.737783 5.790569 7.452467 40 H 4.921526 7.361524 7.951030 3.613993 5.602416 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115128 43 H 7.361161 2.554501 4.507395 5.764526 5.439586 44 H 4.149051 2.310302 6.145748 3.358953 2.072497 45 H 3.492322 3.839081 6.765771 2.721349 2.042556 46 H 4.205336 4.649287 5.472429 2.619524 5.173623 47 H 3.462976 4.387732 6.570561 3.938629 5.954220 48 H 4.608688 3.469747 4.877631 3.355598 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424527 0.000000 9 N 9.170176 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728225 9.941744 0.000000 11 C 2.201628 1.321097 5.659482 11.329790 2.085211 12 C 2.430540 3.599551 3.369462 10.036998 3.469098 13 C 3.295083 4.407248 2.966601 10.004536 4.286285 14 C 4.605038 5.890385 2.475974 10.045155 5.722378 15 C 5.733299 6.923212 3.169513 10.357364 6.774983 16 C 4.705467 6.423624 1.304161 8.888377 5.976505 17 C 6.020390 8.031611 2.305366 7.756216 7.336376 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236741 10.379951 6.482613 1.162374 9.093430 20 C 5.620833 7.858188 2.461103 5.390009 6.842568 21 C 6.536847 8.789910 3.730630 4.829831 7.715269 22 C 7.260560 9.511183 4.874979 3.508204 8.330778 23 C 7.182161 9.390766 5.085883 2.591265 8.158197 24 C 6.356277 8.521687 4.248215 3.509325 7.333417 25 C 5.523115 7.716493 2.867577 4.831462 6.634428 26 C 4.024345 4.365369 4.423074 11.339433 4.652804 27 C 4.398191 4.471400 5.180075 11.507107 4.775504 28 C 5.483739 5.047999 6.529368 12.820885 5.623648 29 C 6.175332 5.506987 7.203679 13.910734 6.298122 30 C 5.915790 5.416894 6.684520 13.782179 6.205067 31 C 4.909001 4.866024 5.359353 12.562638 5.432105 32 H 2.100039 2.150098 6.347622 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243619 5.022888 1.912373 8.158651 4.380866 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921495 3.349247 7.712525 8.190132 37 H 6.907944 9.116556 4.071850 5.633648 8.111540 38 H 8.093485 10.325591 5.833748 3.490123 9.132584 39 H 6.614067 8.664822 4.888200 3.492589 7.469708 40 H 5.108751 7.194922 2.520195 5.646024 6.196302 41 H 4.188006 4.537491 4.923208 10.699310 4.577862 42 H 7.122997 6.232871 8.277093 14.912509 7.123516 43 H 6.712351 6.088907 7.445593 14.694867 6.974687 44 H 3.258277 3.957385 4.081756 10.967689 4.116032 45 H 2.516943 4.185358 2.759494 9.211200 3.746531 46 H 5.632350 6.953059 2.986135 9.629653 6.658038 47 H 6.632450 7.913463 3.468438 10.538474 7.736457 48 H 6.078364 6.931866 4.176264 11.318946 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377460 1.552380 0.000000 14 C 4.787598 2.542102 1.563968 0.000000 15 C 5.881580 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519205 1.503191 2.479257 17 C 7.205947 4.782506 4.812232 3.912268 4.669650 18 C 6.666154 4.379553 4.264952 3.667700 4.343322 19 C 10.368312 8.960330 8.921264 8.914422 9.256570 20 C 7.381183 5.359480 5.277399 4.930074 5.474198 21 C 8.374822 6.405203 6.524101 6.142546 6.763524 22 C 9.253534 7.483976 7.589956 7.340135 7.878862 23 C 9.250484 7.671632 7.622060 7.537870 7.927690 24 C 8.360666 6.825202 6.589766 6.593712 6.867654 25 C 7.383520 5.626585 5.334347 5.232067 5.558024 26 C 3.298777 2.514298 1.523581 2.534667 2.995184 27 C 3.717942 3.581827 2.532475 3.619808 3.661770 28 C 4.380898 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094373 30 C 4.356187 4.392498 3.848307 4.420305 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455721 5.211918 6.626286 7.625634 33 H 1.081173 2.856942 3.581280 4.861184 5.902131 34 H 4.384352 2.658529 1.921932 2.474184 3.066787 35 H 4.903009 2.737001 2.167596 1.093569 2.154115 36 H 8.124998 5.740459 5.871529 4.948571 5.669217 37 H 8.621367 6.561136 6.817615 6.309318 7.040842 38 H 10.093683 8.347090 8.552889 8.271610 8.857399 39 H 8.606957 7.280583 6.930189 7.069573 7.210346 40 H 6.829393 5.136011 4.615307 4.607075 4.786767 41 H 4.007830 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004200 5.073351 4.697584 5.095393 5.348915 44 H 2.722165 1.091281 2.188261 2.812212 4.222801 45 H 3.300488 1.091433 2.176446 2.731489 4.174655 46 H 6.063057 4.218965 2.781842 2.168026 1.092461 47 H 6.834321 4.707805 3.511238 2.170524 1.092955 48 H 5.862244 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403458 3.772337 2.451147 2.423317 23 C 6.322815 5.203563 4.267508 1.428891 2.798745 24 C 5.540805 4.942050 3.762361 2.451475 2.423657 25 C 4.157664 3.762234 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750405 10.284735 6.757688 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123173 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213550 7.959216 12.722955 9.089301 31 C 4.527306 6.851784 6.606904 11.482587 7.761152 32 H 6.761398 7.935454 7.048818 8.888713 7.142675 33 H 5.722140 7.618956 7.213456 11.283116 8.076525 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603726 2.939028 37 H 4.826115 2.738002 2.728279 4.581732 2.162463 38 H 6.863315 5.066775 4.646563 2.673443 3.406810 39 H 6.183017 5.881496 4.632037 2.674445 3.407197 40 H 3.778867 4.033089 2.685432 4.591614 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920341 10.611524 43 H 6.514261 8.774740 8.661644 13.617505 9.866468 44 H 3.378938 5.135199 5.003144 9.874849 6.123346 45 H 2.552588 3.919491 3.531084 8.120787 4.475390 46 H 2.763942 4.792921 4.183512 8.565964 5.078976 47 H 2.689584 4.480674 4.392889 9.428871 5.578471 48 H 3.434301 5.703894 5.399616 10.234306 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031564 9.072277 9.025012 7.915832 6.705353 27 C 8.696282 9.603537 9.356627 8.133943 7.049406 28 C 10.079066 10.986589 10.715479 9.471072 8.410980 29 C 10.840784 11.847957 11.703193 10.513522 9.372105 30 C 10.323626 11.430714 11.448784 10.353768 9.123392 31 C 8.969958 10.100845 10.180205 9.137468 7.875340 32 H 7.923981 8.372055 8.095484 7.325237 6.817646 33 H 9.097293 10.060774 10.115156 9.208475 8.151353 34 H 5.105029 5.998752 5.843249 4.725098 3.531860 35 H 6.800761 8.070042 8.397788 7.540983 6.166329 36 H 2.928442 4.248958 5.272059 5.286504 4.290291 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247976 9.040583 8.662397 7.387662 6.404436 42 H 11.918161 12.914326 12.740726 11.530520 10.411039 43 H 11.054335 12.213628 12.314749 11.265669 10.002673 44 H 7.090157 8.247364 8.557004 7.778496 6.542492 45 H 5.419006 6.518342 6.813476 6.092264 4.902042 46 H 6.434164 7.420869 7.299969 6.144542 4.914866 47 H 6.773743 7.929624 8.085241 7.122453 5.811281 48 H 7.826407 8.928558 8.928057 7.816281 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623591 5.608477 6.429635 7.194208 7.206751 33 H 3.141589 3.656984 4.065568 4.061791 3.593021 34 H 3.193583 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336219 9.142083 10.511769 11.159769 10.518181 38 H 10.051641 10.628418 12.013635 12.845583 12.382239 39 H 8.137891 8.171037 9.453980 10.588991 10.571217 40 H 5.884062 6.111597 7.450807 8.461089 8.304403 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651799 4.733615 5.439413 5.222377 47 H 4.004459 4.723488 5.636189 5.957634 5.403754 48 H 2.662978 3.187353 3.924478 4.233584 3.846566 31 32 33 34 35 31 C 0.000000 32 H 6.471030 0.000000 33 H 3.095807 4.161392 0.000000 34 H 4.431598 5.012216 4.960222 0.000000 35 H 2.828394 7.117701 4.771789 3.478053 0.000000 36 H 7.849493 8.739702 8.543080 5.218980 5.204583 37 H 9.141248 8.386699 9.278485 5.635010 6.814616 38 H 11.036385 9.131580 10.904479 7.023347 8.939196 39 H 9.432231 7.372442 9.479940 5.012386 8.078923 40 H 7.115638 6.447230 7.558657 2.743518 5.623993 41 H 3.368800 5.267284 4.217324 3.169806 4.519809 42 H 3.389592 7.975398 4.828798 6.929638 6.059532 43 H 2.135646 7.996784 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682090 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023851 46 H 4.246711 7.401176 6.238240 2.643507 3.062083 47 H 4.425517 8.584372 6.822375 3.876357 2.513193 48 H 3.063951 7.871553 5.722859 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.708446 2.457145 0.000000 39 H 6.301098 4.958710 4.304702 0.000000 40 H 4.762727 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804675 10.087220 7.322785 5.421503 42 H 11.087156 12.242934 13.917231 11.564552 9.479898 43 H 9.721110 11.165609 13.133876 11.535417 9.225507 44 H 6.026060 7.104825 9.056879 8.291861 6.097300 45 H 4.824828 5.524792 7.339133 6.661954 4.586986 46 H 5.804355 6.869482 8.445809 6.372180 4.036744 47 H 5.371365 6.958473 8.858182 7.542245 5.155842 48 H 6.700587 8.106200 9.917874 8.081842 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394842 6.057781 4.762344 4.402297 47 H 4.891830 6.871888 5.983859 4.906837 4.821750 48 H 3.550199 5.130731 4.544280 4.413263 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828845299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 426. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000103 0.000000201 -0.000000005 2 9 0.000000247 0.000000816 0.000000468 3 9 -0.000000018 0.000000749 0.000000107 4 8 -0.000000004 0.000000094 -0.000000122 5 7 0.000000222 0.000000085 0.000000495 6 7 0.000000418 -0.000000422 0.000000338 7 7 0.000000469 -0.000000093 0.000000700 8 7 -0.000000149 -0.000000145 -0.000000147 9 7 -0.000000409 -0.000001683 -0.000000870 10 6 0.000000463 -0.000000401 0.000000591 11 6 0.000000533 -0.000000071 0.000000657 12 6 0.000000325 0.000000100 0.000000349 13 6 0.000000098 0.000000411 0.000000138 14 6 -0.000000062 0.000000407 -0.000000007 15 6 -0.000000237 0.000000608 -0.000000200 16 6 -0.000000103 0.000000210 -0.000000113 17 6 -0.000000033 -0.000000122 -0.000000260 18 6 -0.000000158 -0.000000294 -0.000000087 19 6 -0.000000412 -0.000001456 -0.000000796 20 6 -0.000000239 -0.000000548 -0.000000384 21 6 -0.000000188 -0.000000779 -0.000000496 22 6 -0.000000181 -0.000001098 -0.000000533 23 6 -0.000000364 -0.000001123 -0.000000614 24 6 -0.000000377 -0.000000927 -0.000000658 25 6 -0.000000315 -0.000000650 -0.000000466 26 6 0.000000110 0.000000527 0.000000227 27 6 0.000000064 0.000000516 0.000000086 28 6 0.000000007 0.000000774 0.000000223 29 6 0.000000163 0.000001006 0.000000372 30 6 0.000000227 0.000001017 0.000000448 31 6 0.000000115 0.000000841 0.000000361 32 1 0.000000484 -0.000000612 0.000000533 33 1 0.000000519 0.000000300 0.000000766 34 1 -0.000000076 -0.000000116 -0.000000008 35 1 0.000000024 0.000000602 0.000000143 36 1 -0.000000074 -0.000000234 -0.000000215 37 1 -0.000000110 -0.000000734 -0.000000296 38 1 -0.000000217 -0.000001249 -0.000000528 39 1 -0.000000413 -0.000000984 -0.000000716 40 1 -0.000000314 -0.000000468 -0.000000514 41 1 -0.000000054 0.000000345 -0.000000006 42 1 0.000000162 0.000001179 0.000000439 43 1 0.000000283 0.000001208 0.000000603 44 1 0.000000325 0.000000283 0.000000488 45 1 0.000000215 -0.000000029 0.000000342 46 1 -0.000000312 0.000000454 -0.000000358 47 1 -0.000000331 0.000000688 -0.000000314 48 1 -0.000000221 0.000000815 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001683 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000026 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 2.77D-11 DEPred=-8.53D-12 R=-3.25D+00 Trust test=-3.25D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.06877467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.341388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693351 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382600 9.366915 -0.039968 4 8 0 1.081472 8.427445 4.474813 5 7 0 1.112728 11.201108 5.092209 6 7 0 2.117575 10.929017 5.949308 7 7 0 2.699225 12.613274 4.557544 8 7 0 -0.488850 7.381085 6.490148 9 7 0 3.764182 4.213637 11.972958 10 6 0 3.042219 11.800592 5.588989 11 6 0 1.476782 12.202168 4.271322 12 6 0 -0.110676 10.433581 5.114464 13 6 0 -0.055619 9.193676 4.182002 14 6 0 -1.352210 8.341258 4.377538 15 6 0 -1.363537 7.116941 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277523 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979996 4.694080 11.262084 20 6 0 0.123379 6.438856 8.679762 21 6 0 -0.114981 6.362637 10.059541 22 6 0 0.815619 5.789154 10.909370 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268880 5.361896 9.013070 25 6 0 1.328589 5.934727 8.171804 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182924 9.292708 1.975278 28 6 0 1.296068 9.724354 0.662987 29 6 0 0.330578 10.509358 0.053112 30 6 0 -0.787957 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996888 11.854826 6.094994 33 1 0 0.828063 12.596900 3.501721 34 1 0 0.904311 7.985726 5.327959 35 1 0 -2.211719 8.974567 4.140773 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028772 6.770044 10.479514 38 1 0 0.624097 5.737061 11.975686 39 1 0 3.197503 4.971201 8.610943 40 1 0 1.519670 5.988940 7.105920 41 1 0 1.957303 8.680203 2.419938 42 1 0 0.453412 10.828087 -0.975815 43 1 0 -1.575996 11.482671 0.371982 44 1 0 -0.940589 11.085158 4.835919 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481163 6.499088 3.637250 47 1 0 -2.256675 6.513194 3.635041 48 1 0 -1.363552 7.424951 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912917 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884176 5.596077 2.841718 0.000000 6 N 5.924573 5.184266 6.195307 3.083100 1.348469 7 N 7.625227 5.329495 5.637040 4.488333 2.190217 8 N 2.553774 5.260562 7.404807 2.760862 4.371712 9 N 9.343262 12.684792 13.144407 9.009733 10.158723 10 C 7.206048 5.845272 6.167904 4.057591 2.080651 11 C 6.591852 4.021891 5.238930 3.800818 1.344810 12 C 4.083770 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712792 3.807187 5.595718 2.955523 5.048973 16 C 1.735020 4.223827 7.158223 2.931730 4.260118 17 C 1.713265 6.331300 9.521314 4.976122 5.916614 18 C 2.540814 6.345490 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244536 7.975554 9.159447 20 C 3.979953 7.629226 9.471604 4.749108 6.043872 21 C 4.695788 8.720687 10.828836 6.073230 7.042192 22 C 6.069738 9.945699 11.625136 6.959510 7.950904 23 C 6.759701 10.211072 11.205365 6.762099 7.992363 24 C 6.292598 9.302078 9.900031 5.603866 7.127849 25 C 4.977782 7.982731 8.962369 4.465698 6.104529 26 C 5.259927 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833789 3.615124 2.350454 4.944658 5.146142 30 C 6.920196 2.342378 3.607361 4.795110 4.708991 31 C 5.599935 1.353007 4.065834 3.683852 3.679084 32 H 7.991429 6.920444 6.814204 4.782424 3.122707 33 H 6.776753 3.415749 5.039142 4.288995 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241669 10.601077 6.039941 6.840439 37 H 4.419719 8.732400 11.359608 6.576971 7.296808 38 H 6.766781 10.808868 12.674545 7.981883 8.802092 39 H 7.118225 9.741434 9.737794 5.790577 7.452484 40 H 4.921524 7.361533 7.951042 3.614008 5.602440 41 H 6.555860 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115125 43 H 7.361160 2.554501 4.507395 5.764526 5.439583 44 H 4.149048 2.310303 6.145748 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472431 2.619523 5.173624 47 H 3.462978 4.387733 6.570562 3.938628 5.954221 48 H 4.608689 3.469748 4.877632 3.355596 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435514 6.424530 0.000000 9 N 9.170169 11.255061 7.627726 0.000000 10 C 1.320773 1.357193 5.728227 9.941739 0.000000 11 C 2.201628 1.321097 5.659483 11.329785 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407250 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923214 3.169513 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031609 2.305366 7.756216 7.336377 18 C 5.232960 7.358981 1.377499 6.858758 6.538024 19 C 8.236735 10.379948 6.482612 1.162374 9.093426 20 C 5.620831 7.858186 2.461103 5.390008 6.842567 21 C 6.536831 8.789891 3.730628 4.829831 7.715252 22 C 7.260544 9.511165 4.874977 3.508204 8.330762 23 C 7.182156 9.390764 5.085882 2.591265 8.158194 24 C 6.356285 8.521701 4.248215 3.509325 7.333430 25 C 5.523126 7.716509 2.867579 4.831462 6.634444 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398181 4.471401 5.180076 11.507105 4.775497 28 C 5.483728 5.047998 6.529368 12.820883 5.623638 29 C 6.175322 5.506984 7.203679 13.910732 6.298113 30 C 5.915783 5.416890 6.684519 13.782176 6.205060 31 C 4.908995 4.866020 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347625 9.643255 1.081838 33 H 3.230380 2.148552 6.153835 12.274434 3.145358 34 H 3.243616 5.022893 1.912373 8.158647 4.380867 35 H 5.082663 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921492 3.349247 7.712523 8.190133 37 H 6.907917 9.116525 4.071846 5.633649 8.111512 38 H 8.093461 10.325564 5.833746 3.490123 9.132558 39 H 6.614085 8.664848 4.888201 3.492588 7.469733 40 H 5.108777 7.194954 2.520198 5.646024 6.196333 41 H 4.187995 4.537494 4.923208 10.699308 4.577855 42 H 7.122987 6.232867 8.277094 14.912507 7.123506 43 H 6.712345 6.088901 7.445593 14.694863 6.974680 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632346 6.953062 2.986135 9.629656 6.658037 47 H 6.632449 7.913464 3.468439 10.538478 7.736457 48 H 6.078359 6.931867 4.176264 11.318947 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519205 1.503191 2.479257 17 C 7.205943 4.782502 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343324 19 C 10.368308 8.960322 8.921261 8.914421 9.256572 20 C 7.381179 5.359474 5.277397 4.930074 5.474199 21 C 8.374803 6.405185 6.524092 6.142544 6.763528 22 C 9.253516 7.483960 7.589948 7.340133 7.878866 23 C 9.250479 7.671624 7.622057 7.537870 7.927692 24 C 8.360677 6.825204 6.589769 6.593713 6.867653 25 C 7.383532 5.626590 5.334352 5.232068 5.558023 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094375 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665465 3.108362 2.562037 3.123536 3.614605 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384357 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737002 2.167597 1.093569 2.154115 36 H 8.124992 5.740455 5.871528 4.948571 5.669220 37 H 8.621335 6.561110 6.817600 6.309314 7.040847 38 H 10.093656 8.347069 8.552877 8.271607 8.857404 39 H 8.606978 7.280592 6.930196 7.069576 7.210345 40 H 6.829421 5.136026 4.615319 4.607078 4.786763 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004197 5.073351 4.697584 5.095393 5.348917 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762361 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240826 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517682 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959215 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761401 7.935457 7.048820 8.888710 7.142676 33 H 5.722139 7.618949 7.213452 11.283112 8.076520 34 H 2.428648 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738006 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881493 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774738 8.661643 13.617502 9.866466 44 H 3.378935 5.135192 5.003138 9.874840 6.123338 45 H 2.552588 3.919487 3.531078 8.120778 4.475382 46 H 2.763942 4.792923 4.183514 8.565966 5.078978 47 H 2.689585 4.480678 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234307 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031556 9.072270 9.025010 7.915835 6.705357 27 C 8.696275 9.603531 9.356625 8.133948 7.049411 28 C 10.079060 10.986583 10.715478 9.471077 8.410986 29 C 10.840777 11.847950 11.703192 10.513526 9.372110 30 C 10.323618 11.430706 11.448782 10.353771 9.123397 31 C 8.969950 10.100837 10.180202 9.137471 7.875344 32 H 7.923966 8.372040 8.095483 7.325252 6.817663 33 H 9.097273 10.060756 10.115152 9.208485 8.151365 34 H 5.105022 5.998745 5.843246 4.725101 3.531865 35 H 6.800758 8.070039 8.397787 7.540984 6.166330 36 H 2.928445 4.248960 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247970 9.040578 8.662396 7.387667 6.404442 42 H 11.918154 12.914320 12.740725 11.530524 10.411044 43 H 11.054326 12.213620 12.314746 11.265672 10.002676 44 H 7.090139 8.247347 8.556996 7.778496 6.542495 45 H 5.418987 6.518324 6.813467 6.092265 4.902046 46 H 6.434169 7.420874 7.299971 6.144541 4.914864 47 H 6.773752 7.929633 8.085245 7.122452 5.811279 48 H 7.826410 8.928561 8.928058 7.816281 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608467 6.429622 7.194196 7.206741 33 H 3.141598 3.656999 4.065582 4.061802 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294927 8.307421 9.594866 10.024135 9.209192 37 H 8.336206 9.142071 10.511757 11.159756 10.518167 38 H 10.051630 10.628409 12.013626 12.845573 12.382228 39 H 8.137899 8.171047 9.453990 10.589000 10.571225 40 H 5.884074 6.111610 7.450819 8.461101 8.304413 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711446 6.134564 5.430344 46 H 3.321330 3.651801 4.733617 5.439415 5.222378 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662979 3.187354 3.924479 4.233585 3.846568 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012216 4.960230 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739706 8.543072 5.218980 5.204583 37 H 9.141234 8.386673 9.278452 5.634999 6.814611 38 H 11.036374 9.131555 10.904451 7.023339 8.939192 39 H 9.432239 7.372469 9.479962 5.012392 8.078926 40 H 7.115648 6.447263 7.558684 2.743532 5.623996 41 H 3.368800 5.267273 4.217340 3.169807 4.519809 42 H 3.389592 7.975384 4.828809 6.929638 6.059532 43 H 2.135645 7.996775 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559998 45 H 4.103361 4.595577 3.788894 2.553410 3.023853 46 H 4.246713 7.401173 6.238249 2.643506 3.062083 47 H 4.425518 8.584371 6.822379 3.876357 2.513193 48 H 3.063952 7.871547 5.722866 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305993 0.000000 38 H 4.708450 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804664 10.087211 7.322795 5.421516 42 H 11.087156 12.242922 13.917221 11.564561 9.479910 43 H 9.721109 11.165595 13.133864 11.535425 9.225517 44 H 6.026053 7.104797 9.056857 8.291868 6.097312 45 H 4.824824 5.524764 7.339110 6.661961 4.587001 46 H 5.804357 6.869488 8.445815 6.372178 4.036738 47 H 5.371369 6.958485 8.858193 7.542241 5.155834 48 H 6.700589 8.106203 9.917878 8.081841 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394844 6.057783 4.762343 4.402296 47 H 4.891831 6.871889 5.983860 4.906835 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830424047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000017 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3108. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3108. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2452 1405. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000004 0.000000239 -0.000000048 2 9 0.000000259 0.000000813 0.000000486 3 9 -0.000000016 0.000000742 0.000000108 4 8 -0.000000056 0.000000084 0.000000011 5 7 0.000000453 -0.000000097 0.000000458 6 7 0.000000290 -0.000000268 0.000000454 7 7 0.000000569 -0.000000178 0.000000670 8 7 -0.000000134 -0.000000013 -0.000000232 9 7 -0.000000423 -0.000001702 -0.000000869 10 6 0.000000438 -0.000000425 0.000000555 11 6 0.000000439 0.000000130 0.000000664 12 6 0.000000218 0.000000133 0.000000381 13 6 0.000000042 0.000000228 0.000000136 14 6 -0.000000057 0.000000442 0.000000030 15 6 -0.000000241 0.000000606 -0.000000242 16 6 -0.000000060 0.000000168 -0.000000052 17 6 -0.000000164 -0.000000141 -0.000000105 18 6 -0.000000132 -0.000000264 -0.000000366 19 6 -0.000000523 -0.000001344 -0.000000903 20 6 -0.000000198 -0.000000581 -0.000000395 21 6 -0.000000174 -0.000000822 -0.000000282 22 6 -0.000000181 -0.000001123 -0.000000544 23 6 -0.000000261 -0.000001190 -0.000000624 24 6 -0.000000341 -0.000000931 -0.000000512 25 6 -0.000000225 -0.000000657 -0.000000521 26 6 0.000000082 0.000000553 0.000000204 27 6 -0.000000010 0.000000546 0.000000151 28 6 0.000000084 0.000000749 0.000000191 29 6 0.000000126 0.000001012 0.000000365 30 6 0.000000194 0.000001028 0.000000478 31 6 0.000000220 0.000000767 0.000000412 32 1 0.000000467 -0.000000619 0.000000535 33 1 0.000000514 0.000000292 0.000000734 34 1 -0.000000082 -0.000000017 -0.000000175 35 1 0.000000039 0.000000585 0.000000146 36 1 -0.000000147 -0.000000233 -0.000000176 37 1 -0.000000145 -0.000000759 -0.000000296 38 1 -0.000000248 -0.000001261 -0.000000550 39 1 -0.000000428 -0.000000955 -0.000000743 40 1 -0.000000305 -0.000000456 -0.000000501 41 1 -0.000000050 0.000000345 -0.000000013 42 1 0.000000162 0.000001185 0.000000417 43 1 0.000000285 0.000001211 0.000000592 44 1 0.000000343 0.000000296 0.000000523 45 1 0.000000245 -0.000000056 0.000000286 46 1 -0.000000328 0.000000450 -0.000000359 47 1 -0.000000312 0.000000699 -0.000000313 48 1 -0.000000225 0.000000791 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001702 RMS 0.000000508 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 0.000000030 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= -1.55D-11 DEPred=-3.34D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 4.07D-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 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.81987891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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-0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.951224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964146 7.975543 6.693356 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382594 9.366903 -0.039971 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112732 11.201111 5.092205 6 7 0 2.117570 10.929028 5.949316 7 7 0 2.699238 12.613265 4.557536 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764181 4.213627 11.972955 10 6 0 3.042221 11.800595 5.588993 11 6 0 1.476795 12.202161 4.271309 12 6 0 -0.110676 10.433589 5.114461 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341264 4.377542 15 6 0 -1.363540 7.116945 3.455197 16 6 0 -1.474793 7.893219 5.807162 17 6 0 -2.183718 7.277528 8.049448 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979995 4.694073 11.262082 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114994 6.362607 10.059540 22 6 0 0.815607 5.789122 10.909366 23 6 0 2.015263 5.284080 10.388634 24 6 0 2.268893 5.361922 9.013074 25 6 0 1.328602 5.934755 8.171809 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724346 0.662983 29 6 0 0.330573 10.509348 0.053107 30 6 0 -0.787961 10.870526 0.796543 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996885 11.854831 6.095005 33 1 0 0.828084 12.596885 3.501698 34 1 0 0.904310 7.985733 5.327961 35 1 0 -2.211719 8.974573 4.140777 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028796 6.769991 10.479511 38 1 0 0.624074 5.737005 11.975679 39 1 0 3.197526 4.971248 8.610948 40 1 0 1.519694 5.988990 7.105928 41 1 0 1.957300 8.680199 2.419938 42 1 0 0.453406 10.828074 -0.975820 43 1 0 -1.575999 11.482664 0.371977 44 1 0 -0.940587 11.085167 4.835913 45 1 0 -0.253853 10.109019 6.146633 46 1 0 -0.481166 6.499092 3.637256 47 1 0 -2.256678 6.513199 3.635051 48 1 0 -1.363557 7.424953 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439569 3.884178 5.596080 2.841715 0.000000 6 N 5.924568 5.184269 6.195324 3.083106 1.348469 7 N 7.625229 5.329501 5.637039 4.488324 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684797 13.144406 9.009736 10.158732 10 C 7.206045 5.845277 6.167918 4.057590 2.080651 11 C 6.591857 4.021896 5.238922 3.800807 1.344810 12 C 4.083772 3.010824 5.824292 2.419701 1.444407 13 C 4.031164 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712790 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260118 17 C 1.713265 6.331303 9.521313 4.976122 5.916618 18 C 2.540814 6.345493 8.773193 4.072118 5.333792 19 C 8.183772 11.568652 12.244535 7.975556 9.159454 20 C 3.979954 7.629230 9.471604 4.749109 6.043878 21 C 4.695788 8.720701 10.828844 6.073241 7.042219 22 C 6.069737 9.945712 11.625144 6.959520 7.950929 23 C 6.759702 10.211077 11.205364 6.762101 7.992371 24 C 6.292599 9.302074 9.900022 5.603859 7.127836 25 C 4.977784 7.982726 8.962359 4.465689 6.104513 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418205 3.622067 2.346475 2.647008 3.655433 28 C 7.587694 4.076046 1.342557 4.032127 4.672521 29 C 7.833789 3.615124 2.350454 4.944658 5.146146 30 C 6.920197 2.342378 3.607361 4.795110 4.708995 31 C 5.599936 1.353007 4.065834 3.683851 3.679087 32 H 7.991424 6.920450 6.814225 4.782425 3.122707 33 H 6.776761 3.415754 5.039118 4.288979 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230740 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241672 10.601076 6.039942 6.840444 37 H 4.419718 8.732423 11.359623 6.576989 7.296851 38 H 6.766780 10.808886 12.674558 7.981897 8.802128 39 H 7.118227 9.741423 9.737777 5.790563 7.452457 40 H 4.921527 7.361519 7.951023 3.613985 5.602402 41 H 6.555859 4.510989 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115129 43 H 7.361161 2.554501 4.507395 5.764526 5.439587 44 H 4.149054 2.310302 6.145748 3.358953 2.072497 45 H 3.492323 3.839081 6.765772 2.721349 2.042556 46 H 4.205336 4.649287 5.472427 2.619525 5.173623 47 H 3.462975 4.387732 6.570559 3.938629 5.954220 48 H 4.608687 3.469746 4.877631 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424526 0.000000 9 N 9.170177 11.255064 7.627727 0.000000 10 C 1.320773 1.357193 5.728224 9.941744 0.000000 11 C 2.201628 1.321097 5.659481 11.329790 2.085211 12 C 2.430540 3.599551 3.369463 10.037000 3.469098 13 C 3.295085 4.407247 2.966601 10.004536 4.286286 14 C 4.605038 5.890384 2.475974 10.045155 5.722378 15 C 5.733300 6.923211 3.169513 10.357363 6.774983 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020390 8.031613 2.305366 7.756216 7.336376 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236742 10.379951 6.482613 1.162374 9.093430 20 C 5.620834 7.858188 2.461103 5.390008 6.842568 21 C 6.536855 8.789919 3.730631 4.829831 7.715277 22 C 7.260568 9.511191 4.874980 3.508203 8.330786 23 C 7.182162 9.390766 5.085883 2.591264 8.158197 24 C 6.356271 8.521678 4.248214 3.509325 7.333408 25 C 5.523107 7.716484 2.867576 4.831462 6.634419 26 C 4.024348 4.365369 4.423074 11.339433 4.652806 27 C 4.398195 4.471399 5.180075 11.507106 4.775507 28 C 5.483743 5.047999 6.529368 12.820884 5.623651 29 C 6.175335 5.506988 7.203679 13.910734 6.298126 30 C 5.915793 5.416896 6.684520 13.782180 6.205070 31 C 4.909003 4.866025 5.359354 12.562638 5.432107 32 H 2.100039 2.150098 6.347621 9.643259 1.081838 33 H 3.230380 2.148552 6.153834 12.274439 3.145358 34 H 3.243620 5.022886 1.912373 8.158651 4.380865 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889744 8.921497 3.349247 7.712525 8.190132 37 H 6.907957 9.116572 4.071851 5.633648 8.111555 38 H 8.093497 10.325605 5.833749 3.490123 9.132596 39 H 6.614055 8.664806 4.888198 3.492589 7.469693 40 H 5.108736 7.194904 2.520193 5.646024 6.196284 41 H 4.188010 4.537489 4.923207 10.699309 4.577864 42 H 7.123001 6.232873 8.277093 14.912508 7.123520 43 H 6.712353 6.088909 7.445594 14.694867 6.974690 44 H 3.258277 3.957386 4.081757 10.967691 4.116032 45 H 2.516942 4.185358 2.759496 9.211203 3.746531 46 H 5.632351 6.953057 2.986134 9.629652 6.658038 47 H 6.632451 7.913462 3.468437 10.538473 7.736457 48 H 6.078366 6.931865 4.176264 11.318945 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965490 2.519206 1.503191 2.479257 17 C 7.205949 4.782508 4.812233 3.912267 4.669649 18 C 6.666155 4.379555 4.264953 3.667700 4.343322 19 C 10.368313 8.960332 8.921264 8.914421 9.256569 20 C 7.381184 5.359482 5.277400 4.930074 5.474197 21 C 8.374831 6.405210 6.524105 6.142547 6.763523 22 C 9.253542 7.483983 7.589959 7.340136 7.878860 23 C 9.250485 7.671634 7.622061 7.537870 7.927690 24 C 8.360659 6.825199 6.589764 6.593711 6.867654 25 C 7.383512 5.626581 5.334344 5.232066 5.558025 26 C 3.298776 2.514298 1.523581 2.534666 2.995184 27 C 3.717939 3.581828 2.532475 3.619808 3.661769 28 C 4.380896 4.722032 3.806855 4.766992 4.654942 29 C 4.687501 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665466 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626286 7.625635 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384349 2.658529 1.921932 2.474183 3.066786 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125000 5.740461 5.871530 4.948571 5.669216 37 H 8.621382 6.561148 6.817621 6.309321 7.040840 38 H 10.093696 8.347100 8.552894 8.271612 8.857396 39 H 8.606944 7.280576 6.930184 7.069571 7.210347 40 H 6.829377 5.136001 4.615300 4.607073 4.786769 41 H 4.007827 3.822480 2.724038 3.860046 3.813595 42 H 5.519765 6.129056 5.434472 6.172760 6.058686 43 H 5.004201 5.073351 4.697584 5.095393 5.348915 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451474 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983751 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761397 7.935453 7.048817 8.888713 7.142675 33 H 5.722140 7.618959 7.213458 11.283117 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673442 3.406810 39 H 6.183017 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033091 2.685433 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050685 9.623496 13.920340 10.611524 43 H 6.514261 8.774740 8.661645 13.617506 9.866469 44 H 3.378939 5.135201 5.003147 9.874851 6.123349 45 H 2.552589 3.919493 3.531086 8.120790 4.475393 46 H 2.763942 4.792921 4.183511 8.565962 5.078975 47 H 2.689584 4.480672 4.392887 9.428869 5.578470 48 H 3.434301 5.703894 5.399616 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031568 9.072280 9.025013 7.915829 6.705349 27 C 8.696285 9.603540 9.356626 8.133940 7.049402 28 C 10.079069 10.986591 10.715479 9.471069 8.410976 29 C 10.840788 11.847960 11.703193 10.513519 9.372102 30 C 10.323630 11.430717 11.448785 10.353765 9.123389 31 C 8.969962 10.100849 10.180205 9.137466 7.875337 32 H 7.923989 8.372063 8.095484 7.325227 6.817636 33 H 9.097302 10.060782 10.115157 9.208468 8.151346 34 H 5.105032 5.998754 5.843249 4.725095 3.531856 35 H 6.800763 8.070043 8.397788 7.540982 6.166327 36 H 2.928441 4.248958 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662396 7.387659 6.404432 42 H 11.918164 12.914329 12.740726 11.530517 10.411036 43 H 11.054339 12.213631 12.314749 11.265667 10.002670 44 H 7.090165 8.247371 8.557007 7.778493 6.542489 45 H 5.419015 6.518350 6.813479 6.092262 4.902039 46 H 6.434162 7.420867 7.299967 6.144542 4.914867 47 H 6.773739 7.929621 8.085240 7.122455 5.811283 48 H 7.826406 8.928557 8.928056 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623594 5.608481 6.429640 7.194213 7.206755 33 H 3.141585 3.656978 4.065561 4.061787 3.593018 34 H 3.193582 3.609196 4.993823 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052507 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209193 37 H 8.336225 9.142089 10.511774 11.159775 10.518188 38 H 10.051646 10.628423 12.013640 12.845588 12.382244 39 H 8.137886 8.171031 9.453975 10.588985 10.571211 40 H 5.884056 6.111590 7.450800 8.461083 8.304396 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047948 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222376 47 H 4.004458 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471033 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012216 4.960219 0.000000 35 H 2.828394 7.117701 4.771789 3.478052 0.000000 36 H 7.849493 8.739701 8.543084 5.218980 5.204583 37 H 9.141255 8.386713 9.278500 5.635015 6.814619 38 H 11.036390 9.131592 10.904491 7.023351 8.939198 39 H 9.432226 7.372426 9.479927 5.012381 8.078921 40 H 7.115632 6.447212 7.558642 2.743509 5.623990 41 H 3.368800 5.267287 4.217317 3.169807 4.519809 42 H 3.389592 7.975403 4.828794 6.929638 6.059532 43 H 2.135646 7.996788 4.100764 6.553033 4.571490 44 H 2.804012 5.153283 2.682092 3.640363 2.560000 45 H 4.103360 4.595574 3.788898 2.553411 3.023850 46 H 4.246711 7.401177 6.238236 2.643507 3.062083 47 H 4.425517 8.584373 6.822373 3.876356 2.513193 48 H 3.063950 7.871554 5.722856 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305979 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804680 10.087224 7.322778 5.421495 42 H 11.087156 12.242940 13.917236 11.564546 9.479892 43 H 9.721111 11.165616 13.133881 11.535412 9.225501 44 H 6.026062 7.104838 9.056890 8.291855 6.097291 45 H 4.824830 5.524806 7.339144 6.661948 4.586976 46 H 5.804354 6.869479 8.445806 6.372182 4.036747 47 H 5.371363 6.958468 8.858176 7.542248 5.155847 48 H 6.700586 8.106199 9.917872 8.081842 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490732 6.394840 6.057780 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550199 5.130730 4.544279 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828749167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1641 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3189 450. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000118 0.000000193 0.000000020 2 9 0.000000233 0.000000821 0.000000473 3 9 -0.000000009 0.000000748 0.000000102 4 8 -0.000000017 0.000000077 -0.000000106 5 7 0.000000202 0.000000018 0.000000536 6 7 0.000000438 -0.000000397 0.000000332 7 7 0.000000531 -0.000000117 0.000000757 8 7 -0.000000174 -0.000000109 -0.000000220 9 7 -0.000000447 -0.000001659 -0.000000904 10 6 0.000000445 -0.000000381 0.000000550 11 6 0.000000528 -0.000000032 0.000000649 12 6 0.000000315 0.000000098 0.000000353 13 6 0.000000091 0.000000395 0.000000132 14 6 -0.000000057 0.000000424 -0.000000012 15 6 -0.000000237 0.000000601 -0.000000199 16 6 -0.000000002 0.000000169 -0.000000076 17 6 -0.000000092 -0.000000115 -0.000000246 18 6 -0.000000182 -0.000000276 -0.000000132 19 6 -0.000000295 -0.000001528 -0.000000693 20 6 -0.000000220 -0.000000564 -0.000000344 21 6 -0.000000214 -0.000000771 -0.000000484 22 6 -0.000000250 -0.000001067 -0.000000521 23 6 -0.000000372 -0.000001119 -0.000000607 24 6 -0.000000369 -0.000000919 -0.000000731 25 6 -0.000000308 -0.000000645 -0.000000512 26 6 0.000000104 0.000000536 0.000000226 27 6 0.000000049 0.000000520 0.000000100 28 6 0.000000003 0.000000775 0.000000227 29 6 0.000000160 0.000001009 0.000000369 30 6 0.000000230 0.000001015 0.000000447 31 6 0.000000154 0.000000821 0.000000363 32 1 0.000000468 -0.000000615 0.000000526 33 1 0.000000495 0.000000312 0.000000742 34 1 -0.000000068 -0.000000097 -0.000000033 35 1 0.000000020 0.000000602 0.000000145 36 1 -0.000000068 -0.000000233 -0.000000212 37 1 -0.000000099 -0.000000735 -0.000000300 38 1 -0.000000214 -0.000001247 -0.000000510 39 1 -0.000000398 -0.000000995 -0.000000720 40 1 -0.000000321 -0.000000471 -0.000000503 41 1 -0.000000051 0.000000345 -0.000000007 42 1 0.000000163 0.000001180 0.000000437 43 1 0.000000279 0.000001211 0.000000603 44 1 0.000000328 0.000000286 0.000000482 45 1 0.000000216 -0.000000023 0.000000339 46 1 -0.000000318 0.000000458 -0.000000358 47 1 -0.000000329 0.000000689 -0.000000314 48 1 -0.000000221 0.000000812 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000026 Search for a local minimum. Step number 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= 0.00D+00 DEPred=-6.95D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.05D-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 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.40887996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 -0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00000 0.00000 3.11761 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93257 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D11 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D12 -3.10776 -0.00000 0.00000 -0.00000 -0.00000 -3.10776 D13 0.04405 0.00000 0.00000 0.00000 0.00000 0.04406 D14 -1.56599 0.00000 0.00000 0.00001 0.00001 -1.56598 D15 2.57151 0.00000 0.00000 0.00001 0.00001 2.57152 D16 0.53097 0.00000 0.00000 0.00001 0.00001 0.53099 D17 1.53439 0.00000 0.00000 0.00001 0.00001 1.53439 D18 -0.61130 0.00000 0.00000 0.00001 0.00001 -0.61129 D19 -2.65183 0.00000 0.00000 0.00001 0.00001 -2.65182 D20 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D25 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D26 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12470 D28 0.01353 0.00000 0.00000 0.00000 0.00000 0.01353 D29 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0.00000 0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.133462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964148 7.975535 6.693352 2 9 0 -1.999296 10.813149 2.800568 3 9 0 2.382599 9.366913 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929017 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213638 11.972957 10 6 0 3.042220 11.800591 5.588990 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277523 8.049445 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694080 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114983 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015263 5.284084 10.388635 24 6 0 2.268882 5.361902 9.013071 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732748 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509356 0.053111 30 6 0 -0.787958 10.870532 0.796546 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996888 11.854824 6.094996 33 1 0 0.828067 12.596897 3.501719 34 1 0 0.904310 7.985727 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069970 8.956132 37 1 0 -1.028776 6.770036 10.479513 38 1 0 0.624094 5.737053 11.975685 39 1 0 3.197508 4.971210 8.610944 40 1 0 1.519674 5.988948 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828085 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940589 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513195 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636073 4.240968 4.791532 0.000000 5 N 5.439568 3.884177 5.596077 2.841717 0.000000 6 N 5.924573 5.184267 6.195309 3.083101 1.348469 7 N 7.625228 5.329496 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684793 13.144406 9.009733 10.158722 10 C 7.206048 5.845274 6.167905 4.057590 2.080651 11 C 6.591854 4.021893 5.238928 3.800816 1.344810 12 C 4.083771 3.010825 5.824291 2.419701 1.444407 13 C 4.031164 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345491 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244535 7.975554 9.159446 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042195 22 C 6.069738 9.945701 11.625137 6.959511 7.950906 23 C 6.759702 10.211073 11.205364 6.762099 7.992362 24 C 6.292598 9.302077 9.900029 5.603864 7.127845 25 C 4.977783 7.982730 8.962367 4.465696 6.104525 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655432 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991429 6.920446 6.814207 4.782423 3.122707 33 H 6.776755 3.415751 5.039138 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230742 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241670 10.601076 6.039942 6.840440 37 H 4.419719 8.732404 11.359610 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118225 9.741432 9.737790 5.790574 7.452477 40 H 4.921525 7.361530 7.951039 3.614003 5.602432 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149050 2.310303 6.145747 3.358953 2.072496 45 H 3.492322 3.839083 6.765771 2.721349 2.042557 46 H 4.205337 4.649288 5.472430 2.619523 5.173623 47 H 3.462977 4.387732 6.570562 3.938628 5.954220 48 H 4.608689 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435513 6.424528 0.000000 9 N 9.170167 11.255058 7.627726 0.000000 10 C 1.320773 1.357193 5.728226 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329783 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169514 10.357366 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976506 17 C 6.020391 8.031610 2.305366 7.756216 7.336377 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236733 10.379945 6.482612 1.162374 9.093424 20 C 5.620830 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789894 3.730628 4.829831 7.715254 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182154 9.390762 5.085882 2.591265 8.158191 24 C 6.356280 8.521695 4.248215 3.509325 7.333423 25 C 5.523121 7.716503 2.867578 4.831462 6.634437 26 C 4.024339 4.365369 4.423073 11.339430 4.652800 27 C 4.398182 4.471400 5.180076 11.507104 4.775498 28 C 5.483730 5.047998 6.529368 12.820882 5.623640 29 C 6.175324 5.506984 7.203679 13.910732 6.298115 30 C 5.915784 5.416891 6.684519 13.782176 6.205062 31 C 4.908997 4.866022 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347624 9.643252 1.081838 33 H 3.230380 2.148552 6.153834 12.274433 3.145358 34 H 3.243616 5.022891 1.912373 8.158647 4.380866 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889746 8.921493 3.349247 7.712524 8.190133 37 H 6.907923 9.116531 4.071847 5.633649 8.111517 38 H 8.093465 10.325568 5.833746 3.490123 9.132562 39 H 6.614077 8.664838 4.888201 3.492588 7.469723 40 H 5.108768 7.194944 2.520197 5.646024 6.196323 41 H 4.187996 4.537493 4.923208 10.699308 4.577855 42 H 7.122989 6.232868 8.277094 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974682 44 H 3.258279 3.957383 4.081753 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986135 9.629656 6.658036 47 H 6.632449 7.913464 3.468439 10.538478 7.736456 48 H 6.078360 6.931866 4.176264 11.318947 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368306 8.960322 8.921260 8.914421 9.256572 20 C 7.381179 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405189 6.524094 6.142544 6.763528 22 C 9.253519 7.483963 7.589949 7.340133 7.878865 23 C 9.250478 7.671625 7.622057 7.537870 7.927693 24 C 8.360672 6.825202 6.589767 6.593713 6.867654 25 C 7.383527 5.626587 5.334350 5.232068 5.558024 26 C 3.298779 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081116 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635636 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124993 5.740456 5.871528 4.948571 5.669219 37 H 8.621342 6.561116 6.817604 6.309315 7.040846 38 H 10.093661 8.347073 8.552879 8.271608 8.857403 39 H 8.606970 7.280588 6.930194 7.069575 7.210346 40 H 6.829412 5.136021 4.615315 4.607077 4.786764 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722163 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451474 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213549 7.959216 12.722952 9.089299 31 C 4.527306 6.851783 6.606903 11.482584 7.761150 32 H 6.761400 7.935456 7.048819 8.888707 7.142674 33 H 5.722139 7.618951 7.213452 11.283110 8.076520 34 H 2.428647 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378936 5.135194 5.003139 9.874841 6.123340 45 H 2.552588 3.919488 3.531079 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565966 5.078978 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025010 7.915834 6.705356 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410984 29 C 10.840779 11.847951 11.703191 10.513525 9.372108 30 C 10.323619 11.430708 11.448782 10.353770 9.123395 31 C 8.969951 10.100839 10.180202 9.137470 7.875342 32 H 7.923968 8.372041 8.095479 7.325244 6.817656 33 H 9.097276 10.060759 10.115151 9.208481 8.151361 34 H 5.105023 5.998746 5.843246 4.725099 3.531863 35 H 6.800758 8.070040 8.397787 7.540983 6.166330 36 H 2.928444 4.248960 5.272058 5.286501 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265671 10.002675 44 H 7.090142 8.247350 8.556997 7.778495 6.542493 45 H 5.418990 6.518327 6.813468 6.092264 4.902044 46 H 6.434169 7.420874 7.299971 6.144542 4.914866 47 H 6.773751 7.929632 8.085245 7.122454 5.811280 48 H 7.826409 8.928561 8.928058 7.816282 6.534851 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141596 3.656996 4.065580 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996173 5.052508 4.099467 36 H 7.294928 8.307421 9.594866 10.024135 9.209192 37 H 8.336209 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171044 9.453987 10.588997 10.571222 40 H 5.884071 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982234 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095810 4.161392 0.000000 34 H 4.431599 5.012215 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739705 8.543074 5.218980 5.204583 37 H 9.141237 8.386678 9.278459 5.635001 6.814612 38 H 11.036376 9.131558 10.904456 7.023340 8.939193 39 H 9.432236 7.372458 9.479954 5.012390 8.078925 40 H 7.115645 6.447252 7.558676 2.743528 5.623995 41 H 3.368800 5.267274 4.217336 3.169807 4.519809 42 H 3.389592 7.975387 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100766 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876357 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087213 7.322791 5.421512 42 H 11.087156 12.242925 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133867 11.535422 9.225514 44 H 6.026055 7.104804 9.056861 8.291865 6.097308 45 H 4.824825 5.524770 7.339115 6.661958 4.586996 46 H 5.804357 6.869487 8.445815 6.372179 4.036741 47 H 5.371368 6.958483 8.858191 7.542243 5.155837 48 H 6.700588 8.106203 9.917877 8.081842 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526422 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130733 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830571225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000023 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1614 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3106 757. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 3 cycles NFock= 3 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 -0.000000029 0.000000264 -0.000000094 2 9 0.000000270 0.000000811 0.000000483 3 9 -0.000000001 0.000000737 0.000000096 4 8 -0.000000085 0.000000071 0.000000055 5 7 0.000000539 -0.000000116 0.000000496 6 7 0.000000223 -0.000000236 0.000000401 7 7 0.000000617 -0.000000141 0.000000649 8 7 -0.000000240 0.000000018 -0.000000246 9 7 -0.000000474 -0.000001673 -0.000000915 10 6 0.000000434 -0.000000465 0.000000588 11 6 0.000000344 0.000000104 0.000000669 12 6 0.000000216 0.000000159 0.000000393 13 6 0.000000024 0.000000208 0.000000111 14 6 -0.000000074 0.000000452 0.000000062 15 6 -0.000000240 0.000000612 -0.000000240 16 6 0.000000046 0.000000129 -0.000000014 17 6 -0.000000169 -0.000000155 -0.000000069 18 6 -0.000000032 -0.000000260 -0.000000441 19 6 -0.000000315 -0.000001466 -0.000000715 20 6 -0.000000194 -0.000000591 -0.000000395 21 6 -0.000000180 -0.000000814 -0.000000308 22 6 -0.000000288 -0.000001078 -0.000000506 23 6 -0.000000334 -0.000001145 -0.000000709 24 6 -0.000000336 -0.000000917 -0.000000625 25 6 -0.000000266 -0.000000636 -0.000000528 26 6 0.000000082 0.000000561 0.000000189 27 6 -0.000000046 0.000000556 0.000000180 28 6 0.000000095 0.000000739 0.000000204 29 6 0.000000124 0.000001020 0.000000346 30 6 0.000000168 0.000001035 0.000000502 31 6 0.000000255 0.000000734 0.000000433 32 1 0.000000483 -0.000000614 0.000000538 33 1 0.000000524 0.000000296 0.000000736 34 1 -0.000000066 -0.000000000 -0.000000212 35 1 0.000000049 0.000000579 0.000000143 36 1 -0.000000169 -0.000000240 -0.000000150 37 1 -0.000000144 -0.000000763 -0.000000290 38 1 -0.000000236 -0.000001269 -0.000000525 39 1 -0.000000406 -0.000000969 -0.000000735 40 1 -0.000000301 -0.000000461 -0.000000484 41 1 -0.000000050 0.000000348 -0.000000022 42 1 0.000000164 0.000001188 0.000000408 43 1 0.000000285 0.000001213 0.000000587 44 1 0.000000354 0.000000289 0.000000530 45 1 0.000000247 -0.000000049 0.000000263 46 1 -0.000000335 0.000000450 -0.000000363 47 1 -0.000000307 0.000000698 -0.000000317 48 1 -0.000000226 0.000000784 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000033 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= -1.36D-11 DEPred=-5.13D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.86451251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 -0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.593175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975542 6.693356 2 9 0 -1.999297 10.813151 2.800566 3 9 0 2.382593 9.366902 -0.039972 4 8 0 1.081471 8.427451 4.474815 5 7 0 1.112732 11.201111 5.092205 6 7 0 2.117570 10.929027 5.949317 7 7 0 2.699241 12.613262 4.557536 8 7 0 -0.488849 7.381093 6.490152 9 7 0 3.764182 4.213629 11.972955 10 6 0 3.042222 11.800593 5.588995 11 6 0 1.476798 12.202159 4.271309 12 6 0 -0.110675 10.433590 5.114460 13 6 0 -0.055620 9.193681 4.182002 14 6 0 -1.352211 8.341265 4.377542 15 6 0 -1.363541 7.116946 3.455197 16 6 0 -1.474793 7.893219 5.807162 17 6 0 -2.183719 7.277527 8.049448 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979996 4.694074 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114995 6.362604 10.059539 22 6 0 0.815605 5.789119 10.909366 23 6 0 2.015264 5.284081 10.388634 24 6 0 2.268895 5.361927 9.013075 25 6 0 1.328604 5.934759 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292704 1.975276 28 6 0 1.296062 9.724345 0.662983 29 6 0 0.330572 10.509347 0.053107 30 6 0 -0.787961 10.870526 0.796543 31 6 0 -0.899102 10.438701 2.107756 32 1 0 3.996886 11.854829 6.095008 33 1 0 0.828088 12.596883 3.501697 34 1 0 0.904309 7.985733 5.327961 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733752 7.069975 8.956135 37 1 0 -1.028799 6.769984 10.479510 38 1 0 0.624071 5.736999 11.975679 39 1 0 3.197530 4.971256 8.610949 40 1 0 1.519697 5.988997 7.105929 41 1 0 1.957299 8.680199 2.419937 42 1 0 0.453405 10.828073 -0.975821 43 1 0 -1.576000 11.482664 0.371976 44 1 0 -0.940586 11.085168 4.835913 45 1 0 -0.253853 10.109020 6.146633 46 1 0 -0.481168 6.499093 3.637256 47 1 0 -2.256679 6.513201 3.635051 48 1 0 -1.363559 7.424954 2.406754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439570 3.884179 5.596080 2.841714 0.000000 6 N 5.924568 5.184270 6.195325 3.083106 1.348469 7 N 7.625230 5.329502 5.637039 4.488323 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158730 10 C 7.206045 5.845279 6.167919 4.057589 2.080651 11 C 6.591858 4.021898 5.238921 3.800805 1.344810 12 C 4.083774 3.010824 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712789 3.807185 5.595715 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521313 4.976122 5.916619 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568652 12.244535 7.975557 9.159453 20 C 3.979954 7.629231 9.471604 4.749109 6.043877 21 C 4.695788 8.720702 10.828845 6.073242 7.042220 22 C 6.069737 9.945713 11.625144 6.959521 7.950931 23 C 6.759702 10.211077 11.205364 6.762101 7.992369 24 C 6.292599 9.302073 9.900020 5.603857 7.127833 25 C 4.977784 7.982725 8.962358 4.465687 6.104509 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814227 4.782425 3.122707 33 H 6.776764 3.415756 5.039116 4.288977 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039942 6.840445 37 H 4.419718 8.732425 11.359625 6.576991 7.296855 38 H 6.766780 10.808888 12.674559 7.981898 8.802131 39 H 7.118227 9.741422 9.737774 5.790561 7.452451 40 H 4.921528 7.361517 7.951020 3.613981 5.602395 41 H 6.555859 4.510988 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149056 2.310302 6.145747 3.358953 2.072497 45 H 3.492324 3.839080 6.765772 2.721349 2.042556 46 H 4.205335 4.649286 5.472427 2.619525 5.173623 47 H 3.462973 4.387731 6.570559 3.938629 5.954220 48 H 4.608687 3.469745 4.877631 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170175 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329788 2.085211 12 C 2.430539 3.599551 3.369463 10.037001 3.469098 13 C 3.295085 4.407247 2.966601 10.004536 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733300 6.923210 3.169513 10.357364 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020389 8.031613 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538022 19 C 8.236740 10.379947 6.482613 1.162374 9.093427 20 C 5.620832 7.858187 2.461103 5.390009 6.842565 21 C 6.536856 8.789920 3.730631 4.829831 7.715278 22 C 7.260568 9.511191 4.874980 3.508204 8.330786 23 C 7.182160 9.390763 5.085883 2.591265 8.158193 24 C 6.356266 8.521672 4.248214 3.509325 7.333402 25 C 5.523102 7.716478 2.867576 4.831462 6.634413 26 C 4.024349 4.365369 4.423074 11.339434 4.652807 27 C 4.398196 4.471399 5.180075 11.507106 4.775508 28 C 5.483745 5.047999 6.529367 12.820884 5.623653 29 C 6.175337 5.506989 7.203678 13.910734 6.298128 30 C 5.915794 5.416897 6.684520 13.782180 6.205072 31 C 4.909004 4.866026 5.359354 12.562638 5.432109 32 H 2.100039 2.150098 6.347619 9.643254 1.081838 33 H 3.230380 2.148552 6.153833 12.274437 3.145358 34 H 3.243619 5.022884 1.912372 8.158651 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889743 8.921498 3.349247 7.712525 8.190132 37 H 6.907961 9.116576 4.071852 5.633648 8.111558 38 H 8.093499 10.325607 5.833750 3.490123 9.132598 39 H 6.614048 8.664797 4.888198 3.492589 7.469684 40 H 5.108728 7.194896 2.520192 5.646024 6.196275 41 H 4.188011 4.537488 4.923207 10.699309 4.577864 42 H 7.123003 6.232874 8.277093 14.912508 7.123522 43 H 6.712355 6.088912 7.445593 14.694867 6.974692 44 H 3.258277 3.957386 4.081758 10.967692 4.116032 45 H 2.516941 4.185358 2.759496 9.211203 3.746530 46 H 5.632352 6.953056 2.986135 9.629653 6.658038 47 H 6.632451 7.913461 3.468438 10.538474 7.736457 48 H 6.078367 6.931865 4.176264 11.318946 6.977376 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377458 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881578 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666155 4.379555 4.264953 3.667700 4.343322 19 C 10.368311 8.960332 8.921265 8.914422 9.256570 20 C 7.381183 5.359483 5.277400 4.930074 5.474197 21 C 8.374833 6.405213 6.524106 6.142548 6.763522 22 C 9.253543 7.483985 7.589960 7.340136 7.878860 23 C 9.250483 7.671634 7.622061 7.537871 7.927690 24 C 8.360654 6.825197 6.589763 6.593711 6.867655 25 C 7.383507 5.626579 5.334343 5.232066 5.558026 26 C 3.298775 2.514298 1.523581 2.534666 2.995183 27 C 3.717938 3.581828 2.532475 3.619808 3.661769 28 C 4.380895 4.722032 3.806855 4.766992 4.654941 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614603 32 H 3.130073 4.455721 5.211919 6.626285 7.625635 33 H 1.081173 2.856943 3.581277 4.861183 5.902128 34 H 4.384348 2.658529 1.921932 2.474184 3.066787 35 H 4.903010 2.737001 2.167596 1.093569 2.154115 36 H 8.125002 5.740462 5.871530 4.948571 5.669216 37 H 8.621387 6.561152 6.817624 6.309321 7.040839 38 H 10.093699 8.347103 8.552895 8.271612 8.857396 39 H 8.606937 7.280573 6.930182 7.069571 7.210349 40 H 6.829370 5.135997 4.615297 4.607072 4.786771 41 H 4.007825 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058686 43 H 5.004202 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063054 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707806 3.511238 2.170524 1.092955 48 H 5.862242 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089301 31 C 4.527306 6.851785 6.606905 11.482588 7.761153 32 H 6.761396 7.935452 7.048815 8.888708 7.142672 33 H 5.722140 7.618961 7.213458 11.283115 8.076526 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939029 37 H 4.826117 2.738000 2.728280 4.581731 2.162463 38 H 6.863317 5.066774 4.646563 2.673443 3.406810 39 H 6.183017 5.881497 4.632037 2.674446 3.407197 40 H 3.778866 4.033092 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514261 8.774741 8.661645 13.617506 9.866469 44 H 3.378941 5.135204 5.003148 9.874852 6.123350 45 H 2.552589 3.919495 3.531087 8.120791 4.475393 46 H 2.763942 4.792920 4.183512 8.565964 5.078976 47 H 2.689584 4.480672 4.392887 9.428870 5.578470 48 H 3.434301 5.703893 5.399616 10.234306 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031569 9.072281 9.025013 7.915828 6.705348 27 C 8.696286 9.603541 9.356626 8.133939 7.049401 28 C 10.079070 10.986592 10.715479 9.471068 8.410975 29 C 10.840789 11.847961 11.703193 10.513518 9.372101 30 C 10.323631 11.430718 11.448785 10.353764 9.123388 31 C 8.969963 10.100850 10.180205 9.137465 7.875336 32 H 7.923990 8.372062 8.095480 7.325220 6.817629 33 H 9.097304 10.060784 10.115156 9.208464 8.151342 34 H 5.105033 5.998755 5.843249 4.725094 3.531855 35 H 6.800763 8.070044 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286506 4.290294 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247980 9.040587 8.662396 7.387657 6.404431 42 H 11.918165 12.914330 12.740726 11.530516 10.411035 43 H 11.054340 12.213632 12.314749 11.265666 10.002669 44 H 7.090168 8.247374 8.557008 7.778492 6.542488 45 H 5.419017 6.518352 6.813480 6.092261 4.902037 46 H 6.434162 7.420867 7.299969 6.144544 4.914868 47 H 6.773738 7.929620 8.085240 7.122456 5.811285 48 H 7.826406 8.928557 8.928057 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623595 5.608483 6.429642 7.194216 7.206757 33 H 3.141584 3.656975 4.065559 4.061785 3.593019 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336227 9.142090 10.511776 11.159777 10.518190 38 H 10.051647 10.628424 12.013641 12.845589 12.382246 39 H 8.137884 8.171029 9.453972 10.588983 10.571210 40 H 5.884053 6.111587 7.450798 8.461080 8.304394 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733613 5.439410 5.222375 47 H 4.004458 4.723488 5.636187 5.957633 5.403753 48 H 2.662978 3.187353 3.924477 4.233582 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471035 0.000000 33 H 3.095805 4.161392 0.000000 34 H 4.431598 5.012214 4.960217 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849494 8.739700 8.543086 5.218980 5.204583 37 H 9.141257 8.386716 9.278505 5.635016 6.814620 38 H 11.036392 9.131594 10.904494 7.023353 8.939198 39 H 9.432225 7.372415 9.479921 5.012379 8.078921 40 H 7.115629 6.447202 7.558636 2.743506 5.623990 41 H 3.368800 5.267289 4.217314 3.169806 4.519809 42 H 3.389592 7.975406 4.828793 6.929638 6.059533 43 H 2.135646 7.996790 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682093 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553411 3.023849 46 H 4.246710 7.401177 6.238235 2.643508 3.062083 47 H 4.425517 8.584372 6.822372 3.876357 2.513193 48 H 3.063950 7.871555 5.722855 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305977 0.000000 38 H 4.708443 2.457144 0.000000 39 H 6.301101 4.958710 4.304702 0.000000 40 H 4.762731 4.299515 4.957834 2.473056 0.000000 41 H 8.204917 8.804682 10.087225 7.322776 5.421492 42 H 11.087156 12.242942 13.917237 11.564544 9.479890 43 H 9.721112 11.165618 13.133883 11.535410 9.225499 44 H 6.026065 7.104842 9.056893 8.291853 6.097288 45 H 4.824831 5.524810 7.339148 6.661945 4.586973 46 H 5.804354 6.869478 8.445806 6.372184 4.036750 47 H 5.371362 6.958466 8.858176 7.542251 5.155850 48 H 6.700585 8.106198 9.917872 8.081844 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526421 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490732 6.394839 6.057779 4.762345 4.402297 47 H 4.891830 6.871886 5.983858 4.906838 4.821750 48 H 3.550199 5.130730 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828757408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000024 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 4.03D-15 for 1330 708. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 0.000000183 0.000000040 2 9 0.000000226 0.000000821 0.000000479 3 9 -0.000000023 0.000000751 0.000000114 4 8 -0.000000004 0.000000076 -0.000000124 5 7 0.000000196 0.000000039 0.000000503 6 7 0.000000442 -0.000000426 0.000000364 7 7 0.000000481 -0.000000135 0.000000746 8 7 -0.000000095 -0.000000159 -0.000000137 9 7 -0.000000413 -0.000001680 -0.000000874 10 6 0.000000463 -0.000000358 0.000000535 11 6 0.000000560 -0.000000013 0.000000652 12 6 0.000000316 0.000000097 0.000000344 13 6 0.000000104 0.000000387 0.000000155 14 6 -0.000000040 0.000000417 -0.000000037 15 6 -0.000000242 0.000000604 -0.000000201 16 6 -0.000000097 0.000000214 -0.000000130 17 6 -0.000000040 -0.000000119 -0.000000267 18 6 -0.000000229 -0.000000287 -0.000000064 19 6 -0.000000373 -0.000001480 -0.000000765 20 6 -0.000000234 -0.000000553 -0.000000362 21 6 -0.000000193 -0.000000774 -0.000000516 22 6 -0.000000229 -0.000001075 -0.000000527 23 6 -0.000000368 -0.000001121 -0.000000609 24 6 -0.000000363 -0.000000927 -0.000000699 25 6 -0.000000334 -0.000000639 -0.000000475 26 6 0.000000105 0.000000530 0.000000238 27 6 0.000000082 0.000000512 0.000000071 28 6 -0.000000006 0.000000786 0.000000212 29 6 0.000000165 0.000001000 0.000000385 30 6 0.000000245 0.000001013 0.000000433 31 6 0.000000119 0.000000849 0.000000342 32 1 0.000000466 -0.000000619 0.000000527 33 1 0.000000504 0.000000305 0.000000757 34 1 -0.000000082 -0.000000097 -0.000000023 35 1 0.000000014 0.000000613 0.000000144 36 1 -0.000000057 -0.000000227 -0.000000243 37 1 -0.000000093 -0.000000737 -0.000000297 38 1 -0.000000209 -0.000001246 -0.000000519 39 1 -0.000000404 -0.000000995 -0.000000716 40 1 -0.000000313 -0.000000476 -0.000000514 41 1 -0.000000051 0.000000343 -0.000000002 42 1 0.000000161 0.000001178 0.000000446 43 1 0.000000282 0.000001208 0.000000607 44 1 0.000000322 0.000000288 0.000000478 45 1 0.000000207 -0.000000035 0.000000358 46 1 -0.000000307 0.000000454 -0.000000354 47 1 -0.000000333 0.000000689 -0.000000311 48 1 -0.000000221 0.000000817 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001680 RMS 0.000000509 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 0.000000031 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= -2.27D-11 DEPred=-6.59D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 5.81D-05 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 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.77319326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 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0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.506425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975534 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366913 -0.039968 4 8 0 1.081471 8.427445 4.474813 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117575 10.929016 5.949309 7 7 0 2.699228 12.613271 4.557544 8 7 0 -0.488850 7.381086 6.490148 9 7 0 3.764183 4.213639 11.972958 10 6 0 3.042221 11.800590 5.588990 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363538 7.116942 3.455191 16 6 0 -1.474794 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694081 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789149 10.909369 23 6 0 2.015263 5.284085 10.388635 24 6 0 2.268883 5.361903 9.013071 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732748 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854823 6.094995 33 1 0 0.828067 12.596898 3.501719 34 1 0 0.904310 7.985727 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733752 7.069969 8.956132 37 1 0 -1.028777 6.770034 10.479513 38 1 0 0.624093 5.737053 11.975685 39 1 0 3.197508 4.971212 8.610944 40 1 0 1.519675 5.988949 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482670 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253853 10.109010 6.146636 46 1 0 -0.481165 6.499089 3.637250 47 1 0 -2.256676 6.513196 3.635042 48 1 0 -1.363554 7.424952 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439569 3.884177 5.596077 2.841717 0.000000 6 N 5.924574 5.184267 6.195308 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488331 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371711 9 N 9.343262 12.684793 13.144406 9.009733 10.158722 10 C 7.206049 5.845274 6.167905 4.057590 2.080651 11 C 6.591854 4.021893 5.238929 3.800816 1.344810 12 C 4.083772 3.010825 5.824291 2.419701 1.444407 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916615 18 C 2.540814 6.345491 8.773194 4.072117 5.333788 19 C 8.183772 11.568648 12.244535 7.975554 9.159445 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042195 22 C 6.069737 9.945701 11.625137 6.959512 7.950907 23 C 6.759702 10.211073 11.205365 6.762099 7.992362 24 C 6.292598 9.302077 9.900029 5.603864 7.127844 25 C 4.977783 7.982730 8.962367 4.465696 6.104524 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418206 3.622067 2.346475 2.647007 3.655431 28 C 7.587694 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991430 6.920446 6.814206 4.782423 3.122707 33 H 6.776755 3.415751 5.039139 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732404 11.359611 6.576974 7.296814 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118226 9.741431 9.737790 5.790574 7.452476 40 H 4.921525 7.361530 7.951039 3.614003 5.602431 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867518 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492323 3.839082 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954220 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170167 11.255057 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941736 0.000000 11 C 2.201628 1.321097 5.659482 11.329782 2.085210 12 C 2.430540 3.599550 3.369460 10.036990 3.469098 13 C 3.295080 4.407249 2.966600 10.004532 4.286284 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976506 17 C 6.020392 8.031610 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236733 10.379945 6.482613 1.162374 9.093423 20 C 5.620830 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789895 3.730628 4.829831 7.715255 22 C 7.260546 9.511168 4.874978 3.508204 8.330764 23 C 7.182154 9.390761 5.085882 2.591265 8.158191 24 C 6.356279 8.521694 4.248215 3.509325 7.333422 25 C 5.523120 7.716502 2.867578 4.831462 6.634436 26 C 4.024339 4.365369 4.423073 11.339430 4.652800 27 C 4.398182 4.471400 5.180076 11.507104 4.775498 28 C 5.483730 5.047998 6.529368 12.820882 5.623639 29 C 6.175324 5.506984 7.203679 13.910732 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908997 4.866022 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347623 9.643251 1.081838 33 H 3.230380 2.148552 6.153834 12.274432 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907924 9.116532 4.071847 5.633649 8.111518 38 H 8.093465 10.325569 5.833746 3.490123 9.132563 39 H 6.614075 8.664837 4.888201 3.492588 7.469721 40 H 5.108766 7.194943 2.520197 5.646024 6.196321 41 H 4.187996 4.537493 4.923208 10.699308 4.577855 42 H 7.122989 6.232868 8.277094 14.912506 7.123508 43 H 6.712346 6.088903 7.445593 14.694863 6.974681 44 H 3.258279 3.957383 4.081752 10.967680 4.116033 45 H 2.516946 4.185358 2.759492 9.211191 3.746533 46 H 5.632346 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538479 7.736456 48 H 6.078360 6.931866 4.176265 11.318948 6.977372 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377462 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965489 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368306 8.960322 8.921261 8.914421 9.256573 20 C 7.381179 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405189 6.524094 6.142544 6.763528 22 C 9.253519 7.483963 7.589949 7.340133 7.878866 23 C 9.250478 7.671625 7.622057 7.537870 7.927693 24 C 8.360671 6.825201 6.589767 6.593713 6.867655 25 C 7.383526 5.626587 5.334350 5.232068 5.558025 26 C 3.298780 2.514298 1.523581 2.534667 2.995184 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625632 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621342 6.561116 6.817604 6.309315 7.040846 38 H 10.093661 8.347073 8.552880 8.271608 8.857403 39 H 8.606969 7.280587 6.930193 7.069575 7.210347 40 H 6.829411 5.136020 4.615315 4.607077 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063060 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284733 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722952 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761400 7.935457 7.048819 8.888706 7.142674 33 H 5.722139 7.618951 7.213453 11.283110 8.076520 34 H 2.428647 4.176597 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797426 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623495 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003139 9.874841 6.123340 45 H 2.552588 3.919489 3.531080 8.120779 4.475383 46 H 2.763942 4.792923 4.183514 8.565967 5.078979 47 H 2.689585 4.480677 4.392892 9.428875 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521813 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031558 9.072271 9.025010 7.915834 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410984 29 C 10.840779 11.847952 11.703191 10.513525 9.372108 30 C 10.323620 11.430708 11.448782 10.353770 9.123395 31 C 8.969952 10.100839 10.180202 9.137470 7.875342 32 H 7.923969 8.372042 8.095479 7.325243 6.817655 33 H 9.097276 10.060759 10.115151 9.208480 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070040 8.397787 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286501 4.290288 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265671 10.002675 44 H 7.090143 8.247350 8.556996 7.778495 6.542493 45 H 5.418991 6.518327 6.813468 6.092263 4.902044 46 H 6.434169 7.420874 7.299972 6.144543 4.914866 47 H 6.773751 7.929632 8.085246 7.122454 5.811281 48 H 7.826409 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608468 6.429624 7.194198 7.206743 33 H 3.141597 3.656996 4.065580 4.061800 3.593026 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518171 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171044 9.453987 10.588997 10.571222 40 H 5.884070 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222378 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960228 0.000000 35 H 2.828393 7.117701 4.771788 3.478054 0.000000 36 H 7.849492 8.739706 8.543074 5.218980 5.204583 37 H 9.141237 8.386679 9.278459 5.635001 6.814612 38 H 11.036376 9.131559 10.904456 7.023341 8.939193 39 H 9.432236 7.372456 9.479953 5.012389 8.078925 40 H 7.115645 6.447250 7.558675 2.743527 5.623995 41 H 3.368800 5.267274 4.217337 3.169807 4.519809 42 H 3.389592 7.975386 4.828807 6.929638 6.059533 43 H 2.135645 7.996777 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595577 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063952 7.871548 5.722865 3.740474 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322792 5.421512 42 H 11.087156 12.242925 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133867 11.535422 9.225513 44 H 6.026056 7.104804 9.056862 8.291865 6.097308 45 H 4.824826 5.524771 7.339115 6.661957 4.586995 46 H 5.804357 6.869487 8.445815 6.372180 4.036741 47 H 5.371368 6.958483 8.858191 7.542244 5.155838 48 H 6.700588 8.106203 9.917877 8.081843 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057782 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544281 4.413262 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830495652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000025 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2414 2235. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000019 0.000000243 -0.000000056 2 9 0.000000262 0.000000813 0.000000492 3 9 -0.000000020 0.000000741 0.000000113 4 8 -0.000000060 0.000000081 0.000000027 5 7 0.000000483 -0.000000103 0.000000425 6 7 0.000000275 -0.000000268 0.000000494 7 7 0.000000548 -0.000000212 0.000000669 8 7 -0.000000105 -0.000000029 -0.000000215 9 7 -0.000000410 -0.000001714 -0.000000855 10 6 0.000000450 -0.000000404 0.000000533 11 6 0.000000439 0.000000178 0.000000662 12 6 0.000000195 0.000000141 0.000000383 13 6 0.000000027 0.000000193 0.000000141 14 6 -0.000000043 0.000000454 0.000000025 15 6 -0.000000245 0.000000606 -0.000000244 16 6 -0.000000105 0.000000179 -0.000000061 17 6 -0.000000156 -0.000000150 -0.000000110 18 6 -0.000000139 -0.000000252 -0.000000366 19 6 -0.000000587 -0.000001296 -0.000000963 20 6 -0.000000192 -0.000000579 -0.000000411 21 6 -0.000000160 -0.000000832 -0.000000257 22 6 -0.000000161 -0.000001134 -0.000000553 23 6 -0.000000234 -0.000001206 -0.000000624 24 6 -0.000000339 -0.000000938 -0.000000461 25 6 -0.000000219 -0.000000660 -0.000000513 26 6 0.000000074 0.000000558 0.000000210 27 6 -0.000000004 0.000000545 0.000000148 28 6 0.000000092 0.000000750 0.000000180 29 6 0.000000125 0.000001010 0.000000370 30 6 0.000000195 0.000001029 0.000000477 31 6 0.000000219 0.000000763 0.000000411 32 1 0.000000469 -0.000000624 0.000000541 33 1 0.000000520 0.000000282 0.000000743 34 1 -0.000000081 -0.000000008 -0.000000195 35 1 0.000000039 0.000000587 0.000000146 36 1 -0.000000158 -0.000000232 -0.000000173 37 1 -0.000000154 -0.000000763 -0.000000293 38 1 -0.000000252 -0.000001261 -0.000000560 39 1 -0.000000438 -0.000000948 -0.000000747 40 1 -0.000000300 -0.000000455 -0.000000505 41 1 -0.000000051 0.000000345 -0.000000012 42 1 0.000000161 0.000001186 0.000000416 43 1 0.000000286 0.000001210 0.000000593 44 1 0.000000343 0.000000299 0.000000526 45 1 0.000000250 -0.000000064 0.000000283 46 1 -0.000000326 0.000000448 -0.000000358 47 1 -0.000000309 0.000000701 -0.000000311 48 1 -0.000000225 0.000000791 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001714 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000037 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= 5.78D-11 DEPred=-6.51D-12 R=-8.88D+00 Trust test=-8.88D+00 RLast= 5.84D-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 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.59484783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 -0.00000 -0.00000 2.12010 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A80 2.08100 0.00000 0.00000 0.00000 0.00000 2.08100 A81 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A82 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 A83 2.14725 0.00000 0.00000 -0.00000 -0.00000 2.14725 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14229 0.00000 0.00000 0.00000 0.00000 3.14229 D1 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D2 3.11761 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D3 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.27172 0.00000 0.00000 0.00000 0.00000 1.27173 D6 -0.83374 -0.00000 0.00000 0.00000 0.00000 -0.83374 D7 -2.93257 0.00000 0.00000 0.00000 0.00000 -2.93257 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11044 D10 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 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0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.616543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693358 2 9 0 -1.999296 10.813152 2.800566 3 9 0 2.382592 9.366899 -0.039973 4 8 0 1.081471 8.427452 4.474815 5 7 0 1.112733 11.201112 5.092204 6 7 0 2.117570 10.929029 5.949318 7 7 0 2.699243 12.613261 4.557533 8 7 0 -0.488849 7.381094 6.490153 9 7 0 3.764181 4.213627 11.972954 10 6 0 3.042223 11.800594 5.588994 11 6 0 1.476800 12.202158 4.271306 12 6 0 -0.110675 10.433591 5.114460 13 6 0 -0.055620 9.193682 4.182002 14 6 0 -1.352211 8.341266 4.377543 15 6 0 -1.363542 7.116947 3.455198 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979996 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114998 6.362597 10.059539 22 6 0 0.815602 5.789111 10.909365 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268898 5.361933 9.013076 25 6 0 1.328607 5.934765 8.171811 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182920 9.292703 1.975276 28 6 0 1.296061 9.724343 0.662982 29 6 0 0.330571 10.509345 0.053106 30 6 0 -0.787961 10.870525 0.796542 31 6 0 -0.899102 10.438700 2.107756 32 1 0 3.996886 11.854830 6.095007 33 1 0 0.828091 12.596881 3.501693 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211720 8.974576 4.140779 36 1 0 -2.733752 7.069976 8.956136 37 1 0 -1.028805 6.769972 10.479510 38 1 0 0.624066 5.736986 11.975677 39 1 0 3.197535 4.971267 8.610950 40 1 0 1.519702 5.989009 7.105931 41 1 0 1.957299 8.680198 2.419937 42 1 0 0.453404 10.828070 -0.975822 43 1 0 -1.576000 11.482663 0.371976 44 1 0 -0.940585 11.085169 4.835912 45 1 0 -0.253852 10.109022 6.146633 46 1 0 -0.481169 6.499094 3.637257 47 1 0 -2.256680 6.513202 3.635053 48 1 0 -1.363560 7.424954 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439571 3.884179 5.596081 2.841714 0.000000 6 N 5.924569 5.184270 6.195328 3.083107 1.348469 7 N 7.625231 5.329502 5.637038 4.488321 2.190217 8 N 2.553774 5.260563 7.404805 2.760862 4.371712 9 N 9.343262 12.684798 13.144406 9.009736 10.158732 10 C 7.206046 5.845279 6.167921 4.057589 2.080651 11 C 6.591859 4.021898 5.238919 3.800804 1.344810 12 C 4.083775 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842579 15 C 3.712788 3.807185 5.595714 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260118 17 C 1.713265 6.331305 9.521313 4.976122 5.916621 18 C 2.540814 6.345494 8.773193 4.072118 5.333793 19 C 8.183772 11.568653 12.244535 7.975557 9.159455 20 C 3.979954 7.629231 9.471604 4.749110 6.043879 21 C 4.695788 8.720706 10.828847 6.073245 7.042227 22 C 6.069737 9.945716 11.625146 6.959523 7.950937 23 C 6.759702 10.211078 11.205364 6.762101 7.992371 24 C 6.292600 9.302072 9.900018 5.603856 7.127830 25 C 4.977784 7.982723 8.962356 4.465685 6.104505 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672522 29 C 7.833789 3.615124 2.350454 4.944658 5.146147 30 C 6.920197 2.342378 3.607361 4.795110 4.708996 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920451 6.814230 4.782425 3.122707 33 H 6.776765 3.415755 5.039112 4.288975 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601076 6.039943 6.840446 37 H 4.419718 8.732430 11.359629 6.576995 7.296865 38 H 6.766780 10.808892 12.674562 7.981902 8.802140 39 H 7.118227 9.741419 9.737771 5.790557 7.452445 40 H 4.921528 7.361513 7.951016 3.613976 5.602387 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115130 43 H 7.361162 2.554501 4.507395 5.764526 5.439588 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649286 5.472426 2.619525 5.173623 47 H 3.462973 4.387731 6.570559 3.938630 5.954220 48 H 4.608686 3.469745 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424525 0.000000 9 N 9.170177 11.255062 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941742 0.000000 11 C 2.201628 1.321097 5.659481 11.329789 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890383 2.475974 10.045155 5.722378 15 C 5.733301 6.923210 3.169513 10.357363 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976504 17 C 6.020390 8.031615 2.305366 7.756217 7.336377 18 C 5.232960 7.358982 1.377499 6.858758 6.538023 19 C 8.236742 10.379949 6.482613 1.162374 9.093429 20 C 5.620834 7.858188 2.461103 5.390008 6.842567 21 C 6.536864 8.789927 3.730632 4.829830 7.715286 22 C 7.260575 9.511198 4.874981 3.508203 8.330793 23 C 7.182162 9.390765 5.085883 2.591264 8.158196 24 C 6.356263 8.521668 4.248213 3.509325 7.333398 25 C 5.523098 7.716473 2.867575 4.831462 6.634408 26 C 4.024350 4.365368 4.423074 11.339434 4.652807 27 C 4.398198 4.471398 5.180075 11.507106 4.775509 28 C 5.483747 5.047999 6.529368 12.820884 5.623654 29 C 6.175339 5.506989 7.203679 13.910734 6.298129 30 C 5.915795 5.416898 6.684520 13.782180 6.205073 31 C 4.909005 4.866026 5.359354 12.562639 5.432109 32 H 2.100039 2.150098 6.347620 9.643256 1.081838 33 H 3.230380 2.148552 6.153833 12.274439 3.145358 34 H 3.243620 5.022883 1.912372 8.158651 4.380864 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889745 8.921500 3.349247 7.712526 8.190133 37 H 6.907972 9.116588 4.071853 5.633648 8.111570 38 H 8.093508 10.325618 5.833750 3.490122 9.132609 39 H 6.614041 8.664788 4.888197 3.492589 7.469675 40 H 5.108718 7.194885 2.520191 5.646024 6.196264 41 H 4.188013 4.537487 4.923207 10.699309 4.577866 42 H 7.123005 6.232874 8.277093 14.912508 7.123524 43 H 6.712355 6.088912 7.445594 14.694867 6.974693 44 H 3.258276 3.957386 4.081759 10.967693 4.116032 45 H 2.516941 4.185358 2.759496 9.211205 3.746530 46 H 5.632353 6.953055 2.986135 9.629652 6.658038 47 H 6.632451 7.913461 3.468437 10.538472 7.736457 48 H 6.078368 6.931864 4.176264 11.318945 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205952 4.782510 4.812233 3.912267 4.669648 18 C 6.666156 4.379557 4.264954 3.667700 4.343321 19 C 10.368312 8.960333 8.921265 8.914422 9.256569 20 C 7.381185 5.359484 5.277401 4.930074 5.474196 21 C 8.374840 6.405218 6.524109 6.142549 6.763521 22 C 9.253550 7.483990 7.589963 7.340137 7.878859 23 C 9.250484 7.671636 7.622062 7.537871 7.927690 24 C 8.360651 6.825195 6.589761 6.593711 6.867656 25 C 7.383503 5.626577 5.334341 5.232065 5.558026 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356188 4.392498 3.848307 4.420305 4.635633 31 C 3.665466 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581275 4.861182 5.902126 34 H 4.384347 2.658529 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125004 5.740463 5.871531 4.948570 5.669215 37 H 8.621398 6.561161 6.817629 6.309323 7.040838 38 H 10.093708 8.347110 8.552899 8.271613 8.857394 39 H 8.606929 7.280569 6.930179 7.069570 7.210350 40 H 6.829361 5.135990 4.615293 4.607071 4.786772 41 H 4.007823 3.822480 2.724038 3.860046 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058685 43 H 5.004202 5.073351 4.697584 5.095393 5.348914 44 H 2.722167 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063052 4.218965 2.781842 2.168026 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501449 3.716056 1.402290 22 C 5.975421 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798745 24 C 5.540805 4.942052 3.762361 2.451474 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750406 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482588 7.761154 32 H 6.761396 7.935453 7.048816 8.888710 7.142673 33 H 5.722140 7.618963 7.213459 11.283116 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826118 2.737999 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673442 3.406810 39 H 6.183016 5.881498 4.632037 2.674445 3.407197 40 H 3.778865 4.033093 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661646 13.617506 9.866469 44 H 3.378941 5.135205 5.003150 9.874853 6.123351 45 H 2.552589 3.919496 3.531089 8.120792 4.475395 46 H 2.763942 4.792919 4.183511 8.565963 5.078975 47 H 2.689584 4.480670 4.392886 9.428869 5.578469 48 H 3.434301 5.703893 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031572 9.072284 9.025013 7.915826 6.705346 27 C 8.696288 9.603543 9.356627 8.133937 7.049399 28 C 10.079072 10.986594 10.715479 9.471066 8.410973 29 C 10.840791 11.847963 11.703193 10.513516 9.372099 30 C 10.323634 11.430721 11.448785 10.353763 9.123387 31 C 8.969966 10.100852 10.180206 9.137463 7.875334 32 H 7.923997 8.372070 8.095482 7.325216 6.817624 33 H 9.097311 10.060790 10.115157 9.208460 8.151338 34 H 5.105035 5.998757 5.843249 4.725093 3.531852 35 H 6.800764 8.070045 8.397788 7.540981 6.166326 36 H 2.928439 4.248957 5.272061 5.286507 4.290295 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247982 9.040588 8.662396 7.387655 6.404429 42 H 11.918168 12.914332 12.740726 11.530514 10.411033 43 H 11.054343 12.213635 12.314750 11.265664 10.002667 44 H 7.090174 8.247379 8.557009 7.778490 6.542486 45 H 5.419023 6.518357 6.813482 6.092259 4.902035 46 H 6.434160 7.420866 7.299968 6.144544 4.914869 47 H 6.773736 7.929617 8.085239 7.122457 5.811286 48 H 7.826405 8.928556 8.928056 7.816283 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623596 5.608484 6.429644 7.194218 7.206758 33 H 3.141581 3.656972 4.065556 4.061783 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996173 5.052508 4.099467 36 H 7.294929 8.307421 9.594866 10.024135 9.209194 37 H 8.336232 9.142095 10.511780 11.159781 10.518194 38 H 10.051651 10.628427 12.013645 12.845593 12.382250 39 H 8.137881 8.171026 9.453969 10.588980 10.571206 40 H 5.884049 6.111582 7.450793 8.461076 8.304390 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926234 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321327 3.651797 4.733613 5.439410 5.222375 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187352 3.924477 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471036 0.000000 33 H 3.095803 4.161392 0.000000 34 H 4.431598 5.012215 4.960216 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849494 8.739702 8.543088 5.218980 5.204583 37 H 9.141262 8.386728 9.278516 5.635020 6.814622 38 H 11.036396 9.131605 10.904504 7.023356 8.939200 39 H 9.432221 7.372406 9.479914 5.012376 8.078920 40 H 7.115625 6.447191 7.558626 2.743500 5.623988 41 H 3.368800 5.267290 4.217311 3.169806 4.519809 42 H 3.389592 7.975408 4.828791 6.929638 6.059532 43 H 2.135646 7.996791 4.100764 6.553033 4.571490 44 H 2.804011 5.153283 2.682094 3.640363 2.560000 45 H 4.103360 4.595573 3.788898 2.553412 3.023849 46 H 4.246710 7.401177 6.238233 2.643507 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063950 7.871556 5.722853 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305974 0.000000 38 H 4.708442 2.457144 0.000000 39 H 6.301103 4.958709 4.304702 0.000000 40 H 4.762733 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804685 10.087228 7.322772 5.421487 42 H 11.087156 12.242946 13.917241 11.564540 9.479886 43 H 9.721112 11.165623 13.133887 11.535407 9.225495 44 H 6.026066 7.104851 9.056900 8.291848 6.097282 45 H 4.824833 5.524819 7.339155 6.661941 4.586966 46 H 5.804353 6.869476 8.445804 6.372185 4.036752 47 H 5.371361 6.958462 8.858172 7.542252 5.155854 48 H 6.700584 8.106197 9.917871 8.081844 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526421 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394839 6.057779 4.762345 4.402297 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828442440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000030 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2994. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2994. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2369 2300. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000000186 0.000000030 2 9 0.000000232 0.000000820 0.000000471 3 9 -0.000000009 0.000000749 0.000000102 4 8 -0.000000006 0.000000076 -0.000000126 5 7 0.000000172 0.000000037 0.000000532 6 7 0.000000455 -0.000000422 0.000000329 7 7 0.000000519 -0.000000111 0.000000764 8 7 -0.000000158 -0.000000118 -0.000000205 9 7 -0.000000448 -0.000001656 -0.000000906 10 6 0.000000447 -0.000000368 0.000000542 11 6 0.000000547 -0.000000046 0.000000655 12 6 0.000000321 0.000000089 0.000000350 13 6 0.000000090 0.000000417 0.000000135 14 6 -0.000000050 0.000000422 -0.000000022 15 6 -0.000000238 0.000000598 -0.000000197 16 6 -0.000000017 0.000000173 -0.000000087 17 6 -0.000000073 -0.000000111 -0.000000264 18 6 -0.000000199 -0.000000288 -0.000000094 19 6 -0.000000253 -0.000001558 -0.000000654 20 6 -0.000000227 -0.000000559 -0.000000347 21 6 -0.000000219 -0.000000764 -0.000000516 22 6 -0.000000276 -0.000001050 -0.000000512 23 6 -0.000000388 -0.000001110 -0.000000610 24 6 -0.000000369 -0.000000917 -0.000000774 25 6 -0.000000326 -0.000000639 -0.000000509 26 6 0.000000108 0.000000533 0.000000229 27 6 0.000000059 0.000000517 0.000000093 28 6 -0.000000007 0.000000778 0.000000233 29 6 0.000000164 0.000001008 0.000000370 30 6 0.000000237 0.000001013 0.000000441 31 6 0.000000141 0.000000832 0.000000360 32 1 0.000000469 -0.000000616 0.000000526 33 1 0.000000493 0.000000314 0.000000745 34 1 -0.000000072 -0.000000104 -0.000000013 35 1 0.000000016 0.000000605 0.000000145 36 1 -0.000000060 -0.000000231 -0.000000219 37 1 -0.000000091 -0.000000732 -0.000000299 38 1 -0.000000208 -0.000001244 -0.000000503 39 1 -0.000000393 -0.000001004 -0.000000719 40 1 -0.000000322 -0.000000477 -0.000000502 41 1 -0.000000052 0.000000346 -0.000000005 42 1 0.000000163 0.000001180 0.000000440 43 1 0.000000278 0.000001211 0.000000605 44 1 0.000000328 0.000000285 0.000000475 45 1 0.000000214 -0.000000023 0.000000346 46 1 -0.000000316 0.000000458 -0.000000357 47 1 -0.000000331 0.000000688 -0.000000314 48 1 -0.000000221 0.000000815 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000509 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 0.000000035 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.23D-11 DEPred=-9.62D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.55437106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-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 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.609510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975533 6.693351 2 9 0 -1.999296 10.813150 2.800568 3 9 0 2.382599 9.366913 -0.039968 4 8 0 1.081471 8.427445 4.474812 5 7 0 1.112729 11.201107 5.092209 6 7 0 2.117576 10.929015 5.949308 7 7 0 2.699228 12.613270 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764183 4.213640 11.972958 10 6 0 3.042221 11.800589 5.588989 11 6 0 1.476785 12.202166 4.271321 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455191 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183720 7.277522 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694082 11.262084 20 6 0 0.123379 6.438857 8.679762 21 6 0 -0.114984 6.362631 10.059541 22 6 0 0.815617 5.789149 10.909369 23 6 0 2.015264 5.284086 10.388635 24 6 0 2.268883 5.361904 9.013071 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292707 1.975277 28 6 0 1.296067 9.724353 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107758 32 1 0 3.996889 11.854822 6.094994 33 1 0 0.828067 12.596898 3.501720 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974569 4.140774 36 1 0 -2.733753 7.069968 8.956132 37 1 0 -1.028778 6.770034 10.479513 38 1 0 0.624093 5.737052 11.975685 39 1 0 3.197509 4.971214 8.610944 40 1 0 1.519675 5.988951 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371981 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253852 10.109010 6.146636 46 1 0 -0.481166 6.499089 3.637250 47 1 0 -2.256677 6.513196 3.635042 48 1 0 -1.363555 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924574 5.184267 6.195307 3.083100 1.348469 7 N 7.625229 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260562 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144405 9.009732 10.158720 10 C 7.206050 5.845274 6.167904 4.057590 2.080651 11 C 6.591855 4.021893 5.238929 3.800816 1.344810 12 C 4.083772 3.010826 5.824291 2.419701 1.444407 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712791 3.807186 5.595717 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345491 8.773194 4.072117 5.333788 19 C 8.183772 11.568647 12.244535 7.975554 9.159444 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720690 10.828837 6.073232 7.042195 22 C 6.069738 9.945701 11.625137 6.959512 7.950906 23 C 6.759702 10.211072 11.205364 6.762098 7.992361 24 C 6.292598 9.302077 9.900028 5.603863 7.127843 25 C 4.977783 7.982730 8.962367 4.465695 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991431 6.920445 6.814205 4.782423 3.122707 33 H 6.776756 3.415751 5.039140 4.288993 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732404 11.359611 6.576974 7.296815 38 H 6.766781 10.808871 12.674547 7.981885 8.802096 39 H 7.118225 9.741431 9.737790 5.790573 7.452474 40 H 4.921525 7.361530 7.951038 3.614002 5.602429 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149051 2.310303 6.145747 3.358953 2.072496 45 H 3.492324 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649288 5.472430 2.619523 5.173623 47 H 3.462976 4.387732 6.570562 3.938628 5.954220 48 H 4.608688 3.469747 4.877632 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170165 11.255056 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941734 0.000000 11 C 2.201628 1.321097 5.659482 11.329781 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295080 4.407249 2.966600 10.004531 4.286283 14 C 4.605037 5.890386 2.475974 10.045155 5.722378 15 C 5.733296 6.923213 3.169514 10.357367 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020392 8.031611 2.305366 7.756216 7.336378 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236732 10.379944 6.482612 1.162374 9.093422 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536834 8.789895 3.730628 4.829831 7.715255 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182153 9.390760 5.085882 2.591265 8.158190 24 C 6.356278 8.521692 4.248215 3.509325 7.333421 25 C 5.523118 7.716501 2.867578 4.831462 6.634435 26 C 4.024339 4.365369 4.423073 11.339430 4.652799 27 C 4.398181 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623639 29 C 6.175323 5.506984 7.203679 13.910731 6.298114 30 C 5.915784 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432101 32 H 2.100039 2.150098 6.347623 9.643250 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243615 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889747 8.921494 3.349247 7.712524 8.190134 37 H 6.907924 9.116532 4.071847 5.633649 8.111519 38 H 8.093465 10.325569 5.833746 3.490123 9.132563 39 H 6.614073 8.664835 4.888201 3.492588 7.469719 40 H 5.108764 7.194942 2.520197 5.646024 6.196319 41 H 4.187995 4.537493 4.923208 10.699307 4.577854 42 H 7.122988 6.232868 8.277094 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967679 4.116033 45 H 2.516946 4.185358 2.759491 9.211190 3.746533 46 H 5.632345 6.953061 2.986136 9.629657 6.658036 47 H 6.632448 7.913464 3.468440 10.538480 7.736456 48 H 6.078359 6.931866 4.176265 11.318948 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782503 4.812231 3.912268 4.669652 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368304 8.960321 8.921260 8.914421 9.256573 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405189 6.524094 6.142544 6.763528 22 C 9.253519 7.483963 7.589949 7.340133 7.878866 23 C 9.250477 7.671624 7.622057 7.537870 7.927693 24 C 8.360670 6.825200 6.589767 6.593713 6.867655 25 C 7.383526 5.626586 5.334349 5.232068 5.558025 26 C 3.298780 2.514298 1.523581 2.534667 2.995185 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380901 4.722031 3.806855 4.766993 4.654943 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581285 4.861186 5.902136 34 H 4.384356 2.658529 1.921933 2.474185 3.066787 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621343 6.561116 6.817604 6.309315 7.040846 38 H 10.093661 8.347073 8.552880 8.271608 8.857403 39 H 8.606968 7.280586 6.930193 7.069575 7.210347 40 H 6.829410 5.136019 4.615314 4.607077 4.786765 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519767 6.129056 5.434472 6.172760 6.058688 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222800 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716056 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942049 3.762361 2.451474 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899754 11.852431 8.742904 29 C 6.573631 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761400 7.935458 7.048819 8.888705 7.142674 33 H 5.722140 7.618951 7.213452 11.283109 8.076520 34 H 2.428648 4.176597 3.161359 7.096283 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623495 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135195 5.003139 9.874840 6.123339 45 H 2.552589 3.919489 3.531080 8.120778 4.475383 46 H 2.763942 4.792923 4.183515 8.565968 5.078979 47 H 2.689585 4.480676 4.392892 9.428876 5.578475 48 H 3.434301 5.703896 5.399618 10.234308 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031558 9.072271 9.025009 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410983 29 C 10.840779 11.847952 11.703191 10.513524 9.372108 30 C 10.323620 11.430708 11.448781 10.353769 9.123395 31 C 8.969952 10.100839 10.180202 9.137469 7.875342 32 H 7.923969 8.372042 8.095478 7.325241 6.817653 33 H 9.097276 10.060758 10.115150 9.208479 8.151359 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070040 8.397786 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286501 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530522 10.411042 43 H 11.054328 12.213621 12.314746 11.265670 10.002675 44 H 7.090143 8.247350 8.556996 7.778494 6.542492 45 H 5.418990 6.518327 6.813467 6.092262 4.902043 46 H 6.434169 7.420875 7.299973 6.144544 4.914867 47 H 6.773751 7.929632 8.085246 7.122455 5.811282 48 H 7.826410 8.928561 8.928059 7.816283 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623585 5.608467 6.429623 7.194197 7.206743 33 H 3.141597 3.656997 4.065581 4.061801 3.593027 34 H 3.193583 3.609196 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159760 10.518171 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171043 9.453986 10.588996 10.571221 40 H 5.884070 6.111605 7.450815 8.461097 8.304409 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439414 5.222377 47 H 4.004459 4.723489 5.636189 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471025 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960228 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739707 8.543074 5.218980 5.204583 37 H 9.141237 8.386680 9.278459 5.635002 6.814612 38 H 11.036376 9.131559 10.904456 7.023340 8.939193 39 H 9.432235 7.372454 9.479952 5.012389 8.078925 40 H 7.115644 6.447248 7.558674 2.743526 5.623995 41 H 3.368800 5.267273 4.217337 3.169807 4.519809 42 H 3.389592 7.975385 4.828808 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682085 3.640362 2.559999 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401173 6.238247 2.643507 3.062083 47 H 4.425518 8.584371 6.822378 3.876358 2.513193 48 H 3.063951 7.871547 5.722865 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322791 5.421512 42 H 11.087156 12.242925 13.917223 11.564557 9.479906 43 H 9.721110 11.165599 13.133867 11.535421 9.225513 44 H 6.026057 7.104804 9.056861 8.291863 6.097307 45 H 4.824826 5.524771 7.339115 6.661956 4.586994 46 H 5.804357 6.869487 8.445815 6.372181 4.036742 47 H 5.371368 6.958483 8.858191 7.542245 5.155838 48 H 6.700588 8.106203 9.917878 8.081843 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982104 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830657845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000031 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2037 59. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000012 0.000000279 -0.000000122 2 9 0.000000279 0.000000809 0.000000483 3 9 0.000000004 0.000000734 0.000000093 4 8 -0.000000099 0.000000067 0.000000093 5 7 0.000000600 -0.000000145 0.000000500 6 7 0.000000182 -0.000000201 0.000000402 7 7 0.000000643 -0.000000141 0.000000635 8 7 -0.000000276 0.000000042 -0.000000279 9 7 -0.000000487 -0.000001671 -0.000000924 10 6 0.000000431 -0.000000482 0.000000598 11 6 0.000000304 0.000000122 0.000000673 12 6 0.000000197 0.000000173 0.000000401 13 6 0.000000006 0.000000174 0.000000099 14 6 -0.000000083 0.000000459 0.000000083 15 6 -0.000000238 0.000000616 -0.000000244 16 6 0.000000074 0.000000112 0.000000015 17 6 -0.000000202 -0.000000165 -0.000000030 18 6 0.000000013 -0.000000240 -0.000000517 19 6 -0.000000314 -0.000001458 -0.000000714 20 6 -0.000000182 -0.000000599 -0.000000403 21 6 -0.000000176 -0.000000823 -0.000000261 22 6 -0.000000286 -0.000001084 -0.000000504 23 6 -0.000000327 -0.000001150 -0.000000732 24 6 -0.000000333 -0.000000918 -0.000000595 25 6 -0.000000252 -0.000000638 -0.000000537 26 6 0.000000077 0.000000567 0.000000180 27 6 -0.000000070 0.000000564 0.000000202 28 6 0.000000115 0.000000731 0.000000200 29 6 0.000000117 0.000001025 0.000000339 30 6 0.000000152 0.000001039 0.000000518 31 6 0.000000279 0.000000713 0.000000447 32 1 0.000000485 -0.000000614 0.000000539 33 1 0.000000527 0.000000296 0.000000733 34 1 -0.000000057 0.000000016 -0.000000247 35 1 0.000000057 0.000000571 0.000000143 36 1 -0.000000193 -0.000000243 -0.000000132 37 1 -0.000000154 -0.000000766 -0.000000289 38 1 -0.000000240 -0.000001271 -0.000000528 39 1 -0.000000409 -0.000000964 -0.000000738 40 1 -0.000000300 -0.000000459 -0.000000479 41 1 -0.000000049 0.000000349 -0.000000025 42 1 0.000000164 0.000001190 0.000000401 43 1 0.000000286 0.000001214 0.000000583 44 1 0.000000359 0.000000291 0.000000542 45 1 0.000000256 -0.000000051 0.000000244 46 1 -0.000000340 0.000000450 -0.000000366 47 1 -0.000000302 0.000000700 -0.000000319 48 1 -0.000000226 0.000000779 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000511 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 0.000000044 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= -2.23D-11 DEPred=-9.61D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.15898712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12632 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.105998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975543 6.693357 2 9 0 -1.999296 10.813152 2.800566 3 9 0 2.382591 9.366898 -0.039973 4 8 0 1.081470 8.427452 4.474815 5 7 0 1.112734 11.201111 5.092205 6 7 0 2.117570 10.929028 5.949319 7 7 0 2.699245 12.613259 4.557534 8 7 0 -0.488849 7.381095 6.490153 9 7 0 3.764182 4.213629 11.972955 10 6 0 3.042223 11.800592 5.588996 11 6 0 1.476802 12.202157 4.271306 12 6 0 -0.110675 10.433591 5.114459 13 6 0 -0.055621 9.193682 4.182002 14 6 0 -1.352212 8.341267 4.377543 15 6 0 -1.363543 7.116948 3.455198 16 6 0 -1.474793 7.893221 5.807163 17 6 0 -2.183719 7.277527 8.049449 18 6 0 -0.864189 7.032604 7.768894 19 6 0 2.979997 4.694074 11.262082 20 6 0 0.123379 6.438858 8.679764 21 6 0 -0.114999 6.362595 10.059538 22 6 0 0.815601 5.789110 10.909365 23 6 0 2.015264 5.284081 10.388634 24 6 0 2.268899 5.361936 9.013076 25 6 0 1.328609 5.934768 8.171811 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182919 9.292702 1.975275 28 6 0 1.296061 9.724343 0.662982 29 6 0 0.330571 10.509345 0.053106 30 6 0 -0.787962 10.870525 0.796542 31 6 0 -0.899102 10.438701 2.107755 32 1 0 3.996887 11.854828 6.095010 33 1 0 0.828094 12.596880 3.501692 34 1 0 0.904309 7.985734 5.327962 35 1 0 -2.211720 8.974576 4.140780 36 1 0 -2.733752 7.069974 8.956136 37 1 0 -1.028807 6.769968 10.479509 38 1 0 0.624064 5.736983 11.975677 39 1 0 3.197538 4.971273 8.610951 40 1 0 1.519705 5.989013 7.105931 41 1 0 1.957298 8.680197 2.419937 42 1 0 0.453404 10.828070 -0.975822 43 1 0 -1.576000 11.482663 0.371975 44 1 0 -0.940584 11.085170 4.835911 45 1 0 -0.253853 10.109022 6.146632 46 1 0 -0.481170 6.499094 3.637256 47 1 0 -2.256681 6.513203 3.635053 48 1 0 -1.363561 7.424955 2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439572 3.884180 5.596081 2.841713 0.000000 6 N 5.924569 5.184270 6.195329 3.083107 1.348469 7 N 7.625232 5.329504 5.637039 4.488320 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684798 13.144406 9.009736 10.158730 10 C 7.206046 5.845280 6.167923 4.057589 2.080651 11 C 6.591861 4.021899 5.238919 3.800803 1.344810 12 C 4.083776 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712788 3.807184 5.595714 2.955525 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260117 17 C 1.713265 6.331305 9.521313 4.976123 5.916621 18 C 2.540814 6.345494 8.773193 4.072118 5.333792 19 C 8.183772 11.568653 12.244535 7.975557 9.159453 20 C 3.979954 7.629231 9.471603 4.749110 6.043878 21 C 4.695787 8.720706 10.828847 6.073246 7.042228 22 C 6.069737 9.945716 11.625146 6.959524 7.950937 23 C 6.759703 10.211078 11.205364 6.762101 7.992370 24 C 6.292600 9.302072 9.900017 5.603855 7.127827 25 C 4.977785 7.982723 8.962354 4.465684 6.104502 26 C 5.259928 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647007 3.655434 28 C 7.587694 4.076046 1.342557 4.032126 4.672522 29 C 7.833790 3.615124 2.350454 4.944658 5.146148 30 C 6.920198 2.342378 3.607361 4.795110 4.708997 31 C 5.599937 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920452 6.814232 4.782425 3.122707 33 H 6.776767 3.415757 5.039110 4.288974 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241674 10.601076 6.039943 6.840447 37 H 4.419717 8.732431 11.359630 6.576996 7.296868 38 H 6.766780 10.808893 12.674563 7.981903 8.802141 39 H 7.118228 9.741418 9.737769 5.790556 7.452440 40 H 4.921529 7.361512 7.951014 3.613974 5.602382 41 H 6.555859 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988896 6.115131 43 H 7.361163 2.554501 4.507395 5.764526 5.439589 44 H 4.149059 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839080 6.765772 2.721349 2.042556 46 H 4.205334 4.649286 5.472426 2.619525 5.173623 47 H 3.462971 4.387731 6.570559 3.938630 5.954220 48 H 4.608685 3.469744 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424524 0.000000 9 N 9.170175 11.255058 7.627728 0.000000 10 C 1.320773 1.357193 5.728221 9.941739 0.000000 11 C 2.201628 1.321097 5.659480 11.329787 2.085211 12 C 2.430539 3.599551 3.369464 10.037002 3.469098 13 C 3.295086 4.407246 2.966601 10.004537 4.286286 14 C 4.605038 5.890384 2.475974 10.045156 5.722378 15 C 5.733301 6.923210 3.169513 10.357365 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020390 8.031615 2.305366 7.756217 7.336376 18 C 5.232959 7.358981 1.377499 6.858758 6.538021 19 C 8.236740 10.379946 6.482614 1.162374 9.093425 20 C 5.620832 7.858186 2.461103 5.390009 6.842565 21 C 6.536863 8.789927 3.730632 4.829831 7.715285 22 C 7.260574 9.511198 4.874981 3.508204 8.330792 23 C 7.182160 9.390762 5.085883 2.591265 8.158192 24 C 6.356258 8.521663 4.248214 3.509325 7.333393 25 C 5.523094 7.716468 2.867575 4.831462 6.634403 26 C 4.024351 4.365369 4.423074 11.339434 4.652808 27 C 4.398199 4.471398 5.180075 11.507107 4.775510 28 C 5.483749 5.048000 6.529367 12.820884 5.623656 29 C 6.175340 5.506991 7.203678 13.910734 6.298131 30 C 5.915796 5.416899 6.684520 13.782180 6.205075 31 C 4.909006 4.866027 5.359354 12.562639 5.432111 32 H 2.100039 2.150098 6.347618 9.643252 1.081838 33 H 3.230380 2.148552 6.153832 12.274437 3.145358 34 H 3.243619 5.022881 1.912372 8.158651 4.380862 35 H 5.082662 6.126278 3.320696 10.941709 6.139024 36 H 6.889744 8.921500 3.349247 7.712526 8.190133 37 H 6.907973 9.116590 4.071854 5.633648 8.111571 38 H 8.093509 10.325618 5.833751 3.490123 9.132609 39 H 6.614036 8.664781 4.888197 3.492589 7.469668 40 H 5.108712 7.194878 2.520191 5.646024 6.196257 41 H 4.188014 4.537486 4.923207 10.699309 4.577866 42 H 7.123007 6.232876 8.277093 14.912509 7.123526 43 H 6.712357 6.088914 7.445594 14.694868 6.974695 44 H 3.258276 3.957386 4.081759 10.967693 4.116032 45 H 2.516940 4.185358 2.759496 9.211205 3.746530 46 H 5.632353 6.953054 2.986135 9.629654 6.658038 47 H 6.632451 7.913461 3.468438 10.538474 7.736457 48 H 6.078368 6.931864 4.176265 11.318947 6.977377 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377457 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881577 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205953 4.782511 4.812234 3.912267 4.669648 18 C 6.666156 4.379557 4.264954 3.667700 4.343321 19 C 10.368310 8.960333 8.921265 8.914422 9.256570 20 C 7.381183 5.359484 5.277401 4.930074 5.474197 21 C 8.374840 6.405220 6.524110 6.142549 6.763521 22 C 9.253550 7.483991 7.589964 7.340137 7.878859 23 C 9.250482 7.671636 7.622062 7.537871 7.927691 24 C 8.360647 6.825194 6.589761 6.593711 6.867657 25 C 7.383499 5.626575 5.334340 5.232065 5.558028 26 C 3.298774 2.514298 1.523581 2.534666 2.995183 27 C 3.717936 3.581828 2.532475 3.619808 3.661769 28 C 4.380894 4.722032 3.806855 4.766992 4.654941 29 C 4.687501 5.081116 4.350621 5.121824 5.094371 30 C 4.356189 4.392498 3.848307 4.420305 4.635633 31 C 3.665467 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626285 7.625636 33 H 1.081173 2.856943 3.581275 4.861182 5.902126 34 H 4.384346 2.658529 1.921932 2.474184 3.066788 35 H 4.903011 2.737000 2.167596 1.093569 2.154114 36 H 8.125005 5.740465 5.871531 4.948570 5.669215 37 H 8.621400 6.561163 6.817630 6.309323 7.040837 38 H 10.093709 8.347112 8.552900 8.271614 8.857395 39 H 8.606924 7.280567 6.930178 7.069570 7.210352 40 H 6.829355 5.135988 4.615291 4.607071 4.786774 41 H 4.007822 3.822480 2.724038 3.860046 3.813594 42 H 5.519766 6.129056 5.434472 6.172759 6.058685 43 H 5.004204 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812214 4.222802 45 H 3.300489 1.091433 2.176446 2.731488 4.174655 46 H 6.063052 4.218965 2.781842 2.168027 1.092461 47 H 6.834319 4.707806 3.511238 2.170524 1.092955 48 H 5.862241 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719592 3.026081 2.501450 3.716056 1.402290 22 C 5.975421 4.403457 3.772338 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798746 24 C 5.540805 4.942052 3.762361 2.451475 2.423657 25 C 4.157663 3.762236 2.485145 3.717012 1.401678 26 C 3.860751 6.240829 5.750405 10.284736 6.757689 27 C 4.868814 7.231235 6.547115 10.517683 7.363234 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546845 12.902635 9.541018 30 C 5.868765 8.213552 7.959217 12.722955 9.089302 31 C 4.527306 6.851786 6.606905 11.482589 7.761154 32 H 6.761395 7.935452 7.048814 8.888706 7.142670 33 H 5.722141 7.618964 7.213459 11.283115 8.076527 34 H 2.428646 4.176597 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603728 2.939029 37 H 4.826119 2.737998 2.728280 4.581731 2.162464 38 H 6.863317 5.066773 4.646563 2.673443 3.406810 39 H 6.183016 5.881498 4.632037 2.674446 3.407197 40 H 3.778865 4.033093 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267910 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774741 8.661646 13.617506 9.866469 44 H 3.378942 5.135207 5.003151 9.874854 6.123352 45 H 2.552589 3.919497 3.531089 8.120793 4.475396 46 H 2.763942 4.792919 4.183511 8.565964 5.078976 47 H 2.689583 4.480670 4.392886 9.428870 5.578469 48 H 3.434301 5.703892 5.399615 10.234307 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031572 9.072284 9.025013 7.915826 6.705345 27 C 8.696288 9.603543 9.356626 8.133936 7.049398 28 C 10.079073 10.986595 10.715479 9.471065 8.410972 29 C 10.840792 11.847964 11.703193 10.513515 9.372098 30 C 10.323634 11.430721 11.448785 10.353762 9.123386 31 C 8.969967 10.100853 10.180206 9.137463 7.875333 32 H 7.923996 8.372068 8.095477 7.325209 6.817618 33 H 9.097312 10.060791 10.115156 9.208457 8.151335 34 H 5.105036 5.998758 5.843249 4.725092 3.531852 35 H 6.800764 8.070045 8.397788 7.540981 6.166326 36 H 2.928438 4.248956 5.272061 5.286508 4.290295 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247982 9.040589 8.662396 7.387654 6.404427 42 H 11.918168 12.914332 12.740726 11.530513 10.411032 43 H 11.054343 12.213635 12.314750 11.265664 10.002667 44 H 7.090176 8.247380 8.557010 7.778490 6.542485 45 H 5.419025 6.518359 6.813482 6.092258 4.902034 46 H 6.434161 7.420866 7.299969 6.144546 4.914871 47 H 6.773735 7.929618 8.085240 7.122459 5.811287 48 H 7.826405 8.928556 8.928057 7.816284 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623597 5.608486 6.429646 7.194220 7.206760 33 H 3.141581 3.656971 4.065555 4.061782 3.593017 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307421 9.594867 10.024136 9.209194 37 H 8.336233 9.142096 10.511781 11.159782 10.518195 38 H 10.051652 10.628428 12.013645 12.845594 12.382251 39 H 8.137879 8.171024 9.453967 10.588978 10.571205 40 H 5.884047 6.111581 7.450792 8.461075 8.304389 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430343 46 H 3.321327 3.651797 4.733612 5.439409 5.222374 47 H 4.004458 4.723487 5.636187 5.957632 5.403753 48 H 2.662977 3.187353 3.924477 4.233581 3.846564 31 32 33 34 35 31 C 0.000000 32 H 6.471037 0.000000 33 H 3.095804 4.161392 0.000000 34 H 4.431598 5.012213 4.960215 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849495 8.739701 8.543090 5.218980 5.204583 37 H 9.141263 8.386729 9.278519 5.635021 6.814622 38 H 11.036397 9.131604 10.904505 7.023356 8.939200 39 H 9.432220 7.372398 9.479909 5.012375 8.078920 40 H 7.115624 6.447183 7.558622 2.743498 5.623988 41 H 3.368800 5.267292 4.217309 3.169806 4.519809 42 H 3.389592 7.975411 4.828790 6.929638 6.059533 43 H 2.135646 7.996793 4.100765 6.553033 4.571491 44 H 2.804011 5.153283 2.682094 3.640364 2.560000 45 H 4.103360 4.595573 3.788899 2.553412 3.023848 46 H 4.246709 7.401177 6.238232 2.643508 3.062083 47 H 4.425516 8.584373 6.822371 3.876357 2.513193 48 H 3.063949 7.871556 5.722853 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305973 0.000000 38 H 4.708442 2.457144 0.000000 39 H 6.301103 4.958710 4.304702 0.000000 40 H 4.762733 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804686 10.087229 7.322771 5.421485 42 H 11.087157 12.242947 13.917242 11.564539 9.479884 43 H 9.721112 11.165624 13.133888 11.535406 9.225494 44 H 6.026068 7.104854 9.056902 8.291847 6.097280 45 H 4.824834 5.524822 7.339157 6.661939 4.586964 46 H 5.804353 6.869476 8.445804 6.372187 4.036755 47 H 5.371360 6.958461 8.858172 7.542255 5.155856 48 H 6.700584 8.106197 9.917871 8.081846 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394838 6.057778 4.762345 4.402298 47 H 4.891829 6.871886 5.983857 4.906838 4.821750 48 H 3.550199 5.130729 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828456273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000031 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2206 1155. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000123 0.000000176 0.000000049 2 9 0.000000224 0.000000821 0.000000477 3 9 -0.000000024 0.000000753 0.000000115 4 8 0.000000006 0.000000077 -0.000000148 5 7 0.000000163 0.000000074 0.000000505 6 7 0.000000460 -0.000000454 0.000000346 7 7 0.000000460 -0.000000117 0.000000745 8 7 -0.000000082 -0.000000179 -0.000000104 9 7 -0.000000401 -0.000001683 -0.000000865 10 6 0.000000467 -0.000000358 0.000000546 11 6 0.000000573 -0.000000049 0.000000654 12 6 0.000000336 0.000000090 0.000000339 13 6 0.000000116 0.000000419 0.000000159 14 6 -0.000000038 0.000000408 -0.000000046 15 6 -0.000000242 0.000000605 -0.000000196 16 6 -0.000000120 0.000000228 -0.000000152 17 6 -0.000000006 -0.000000114 -0.000000292 18 6 -0.000000241 -0.000000306 -0.000000004 19 6 -0.000000368 -0.000001490 -0.000000759 20 6 -0.000000244 -0.000000546 -0.000000362 21 6 -0.000000195 -0.000000764 -0.000000562 22 6 -0.000000237 -0.000001067 -0.000000524 23 6 -0.000000377 -0.000001115 -0.000000602 24 6 -0.000000366 -0.000000927 -0.000000729 25 6 -0.000000357 -0.000000634 -0.000000461 26 6 0.000000113 0.000000524 0.000000241 27 6 0.000000097 0.000000507 0.000000057 28 6 -0.000000020 0.000000792 0.000000218 29 6 0.000000173 0.000000998 0.000000386 30 6 0.000000252 0.000001011 0.000000426 31 6 0.000000098 0.000000865 0.000000334 32 1 0.000000468 -0.000000617 0.000000527 33 1 0.000000507 0.000000307 0.000000764 34 1 -0.000000088 -0.000000109 0.000000003 35 1 0.000000011 0.000000618 0.000000143 36 1 -0.000000042 -0.000000225 -0.000000255 37 1 -0.000000084 -0.000000733 -0.000000297 38 1 -0.000000203 -0.000001244 -0.000000515 39 1 -0.000000401 -0.000001002 -0.000000712 40 1 -0.000000314 -0.000000480 -0.000000516 41 1 -0.000000052 0.000000343 -0.000000001 42 1 0.000000161 0.000001178 0.000000450 43 1 0.000000281 0.000001208 0.000000609 44 1 0.000000320 0.000000285 0.000000471 45 1 0.000000200 -0.000000032 0.000000370 46 1 -0.000000302 0.000000454 -0.000000353 47 1 -0.000000336 0.000000687 -0.000000310 48 1 -0.000000220 0.000000821 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001683 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000041 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= -3.64D-12 DEPred=-1.11D-11 R= 3.29D-01 Trust test= 3.29D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-3.08202259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 -0.00000 -0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 -0.00000 -0.00000 1.89065 A33 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A54 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A56 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 0.00000 0.00000 -0.00000 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0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.140850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964149 7.975532 6.693351 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366914 -0.039969 4 8 0 1.081471 8.427444 4.474812 5 7 0 1.112730 11.201106 5.092209 6 7 0 2.117576 10.929014 5.949308 7 7 0 2.699228 12.613270 4.557544 8 7 0 -0.488851 7.381086 6.490148 9 7 0 3.764183 4.213641 11.972958 10 6 0 3.042222 11.800588 5.588989 11 6 0 1.476785 12.202166 4.271322 12 6 0 -0.110676 10.433582 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455190 16 6 0 -1.474795 7.893211 5.807157 17 6 0 -2.183721 7.277521 8.049444 18 6 0 -0.864190 7.032599 7.768890 19 6 0 2.979997 4.694083 11.262085 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362632 10.059541 22 6 0 0.815617 5.789150 10.909369 23 6 0 2.015263 5.284086 10.388635 24 6 0 2.268883 5.361904 9.013072 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724354 0.662986 29 6 0 0.330577 10.509357 0.053111 30 6 0 -0.787958 10.870532 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996890 11.854821 6.094994 33 1 0 0.828066 12.596899 3.501721 34 1 0 0.904310 7.985726 5.327959 35 1 0 -2.211720 8.974569 4.140774 36 1 0 -2.733753 7.069966 8.956131 37 1 0 -1.028778 6.770034 10.479513 38 1 0 0.624093 5.737053 11.975685 39 1 0 3.197509 4.971213 8.610945 40 1 0 1.519675 5.988950 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453411 10.828086 -0.975815 43 1 0 -1.575997 11.482671 0.371982 44 1 0 -0.940588 11.085159 4.835918 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635042 48 1 0 -1.363555 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439570 3.884177 5.596077 2.841718 0.000000 6 N 5.924575 5.184267 6.195307 3.083100 1.348469 7 N 7.625230 5.329496 5.637039 4.488332 2.190217 8 N 2.553774 5.260561 7.404806 2.760861 4.371710 9 N 9.343262 12.684792 13.144406 9.009733 10.158720 10 C 7.206050 5.845273 6.167904 4.057590 2.080651 11 C 6.591855 4.021893 5.238929 3.800817 1.344810 12 C 4.083773 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333788 19 C 8.183772 11.568647 12.244535 7.975554 9.159444 20 C 3.979953 7.629227 9.471604 4.749108 6.043871 21 C 4.695788 8.720689 10.828837 6.073232 7.042194 22 C 6.069737 9.945700 11.625138 6.959511 7.950906 23 C 6.759702 10.211072 11.205365 6.762098 7.992361 24 C 6.292598 9.302077 9.900029 5.603863 7.127843 25 C 4.977783 7.982730 8.962367 4.465696 6.104523 26 C 5.259928 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599936 1.353007 4.065834 3.683852 3.679085 32 H 7.991432 6.920445 6.814204 4.782423 3.122707 33 H 6.776756 3.415751 5.039141 4.288994 2.135163 34 H 4.102362 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732403 11.359611 6.576974 7.296814 38 H 6.766781 10.808871 12.674548 7.981885 8.802095 39 H 7.118226 9.741431 9.737790 5.790574 7.452474 40 H 4.921525 7.361530 7.951039 3.614002 5.602429 41 H 6.555860 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149052 2.310303 6.145747 3.358953 2.072496 45 H 3.492325 3.839082 6.765771 2.721350 2.042557 46 H 4.205336 4.649287 5.472430 2.619523 5.173623 47 H 3.462975 4.387732 6.570562 3.938628 5.954220 48 H 4.608688 3.469746 4.877633 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170165 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941734 0.000000 11 C 2.201628 1.321097 5.659481 11.329781 2.085210 12 C 2.430540 3.599550 3.369459 10.036989 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923213 3.169514 10.357368 6.774981 16 C 4.705469 6.423625 1.304161 8.888376 5.976507 17 C 6.020393 8.031611 2.305366 7.756216 7.336379 18 C 5.232959 7.358980 1.377499 6.858758 6.538023 19 C 8.236731 10.379944 6.482613 1.162374 9.093421 20 C 5.620829 7.858185 2.461103 5.390008 6.842565 21 C 6.536833 8.789894 3.730628 4.829831 7.715255 22 C 7.260545 9.511167 4.874978 3.508204 8.330763 23 C 7.182152 9.390760 5.085882 2.591265 8.158189 24 C 6.356277 8.521692 4.248215 3.509325 7.333420 25 C 5.523118 7.716501 2.867578 4.831462 6.634435 26 C 4.024338 4.365369 4.423073 11.339430 4.652799 27 C 4.398181 4.471400 5.180076 11.507104 4.775497 28 C 5.483729 5.047998 6.529368 12.820882 5.623638 29 C 6.175323 5.506984 7.203679 13.910732 6.298114 30 C 5.915783 5.416891 6.684519 13.782176 6.205061 31 C 4.908996 4.866021 5.359353 12.562634 5.432100 32 H 2.100039 2.150098 6.347623 9.643249 1.081838 33 H 3.230380 2.148552 6.153834 12.274431 3.145358 34 H 3.243614 5.022891 1.912373 8.158647 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889748 8.921495 3.349247 7.712524 8.190135 37 H 6.907924 9.116532 4.071846 5.633649 8.111519 38 H 8.093465 10.325568 5.833746 3.490123 9.132562 39 H 6.614072 8.664836 4.888201 3.492588 7.469719 40 H 5.108764 7.194942 2.520197 5.646024 6.196319 41 H 4.187994 4.537493 4.923208 10.699308 4.577854 42 H 7.122988 6.232868 8.277094 14.912506 7.123507 43 H 6.712346 6.088903 7.445593 14.694862 6.974681 44 H 3.258279 3.957383 4.081752 10.967678 4.116033 45 H 2.516947 4.185358 2.759491 9.211189 3.746534 46 H 5.632345 6.953061 2.986137 9.629658 6.658036 47 H 6.632448 7.913464 3.468440 10.538480 7.736456 48 H 6.078359 6.931866 4.176265 11.318949 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881582 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205945 4.782504 4.812231 3.912268 4.669651 18 C 6.666152 4.379549 4.264951 3.667700 4.343324 19 C 10.368304 8.960321 8.921260 8.914421 9.256574 20 C 7.381178 5.359474 5.277397 4.930074 5.474200 21 C 8.374806 6.405188 6.524094 6.142544 6.763528 22 C 9.253518 7.483962 7.589949 7.340133 7.878866 23 C 9.250477 7.671623 7.622057 7.537870 7.927694 24 C 8.360670 6.825200 6.589767 6.593713 6.867656 25 C 7.383526 5.626586 5.334349 5.232068 5.558025 26 C 3.298780 2.514297 1.523581 2.534667 2.995184 27 C 3.717946 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356188 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211916 6.626285 7.625631 33 H 1.081173 2.856942 3.581286 4.861186 5.902137 34 H 4.384356 2.658528 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124995 5.740457 5.871529 4.948571 5.669219 37 H 8.621342 6.561116 6.817604 6.309315 7.040846 38 H 10.093660 8.347072 8.552879 8.271608 8.857404 39 H 8.606968 7.280586 6.930193 7.069575 7.210348 40 H 6.829411 5.136019 4.615314 4.607077 4.786766 41 H 4.007836 3.822479 2.724037 3.860047 3.813596 42 H 5.519768 6.129056 5.434472 6.172760 6.058688 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722162 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862246 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942049 3.762361 2.451475 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757687 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573631 8.983751 8.546845 12.902633 9.541017 30 C 5.868765 8.213550 7.959216 12.722952 9.089299 31 C 4.527306 6.851784 6.606903 11.482584 7.761150 32 H 6.761400 7.935458 7.048820 8.888705 7.142674 33 H 5.722140 7.618951 7.213452 11.283109 8.076520 34 H 2.428648 4.176598 3.161359 7.096284 3.773227 35 H 2.118779 4.261274 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033087 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623496 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617502 9.866466 44 H 3.378937 5.135196 5.003139 9.874839 6.123339 45 H 2.552589 3.919489 3.531080 8.120777 4.475383 46 H 2.763942 4.792923 4.183515 8.565968 5.078980 47 H 2.689585 4.480676 4.392892 9.428877 5.578476 48 H 3.434301 5.703895 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072271 9.025009 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986584 10.715478 9.471075 8.410984 29 C 10.840779 11.847952 11.703191 10.513525 9.372108 30 C 10.323619 11.430708 11.448781 10.353770 9.123395 31 C 8.969951 10.100839 10.180202 9.137469 7.875342 32 H 7.923969 8.372041 8.095477 7.325241 6.817653 33 H 9.097275 10.060758 10.115150 9.208479 8.151359 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247972 9.040579 8.662396 7.387665 6.404440 42 H 11.918156 12.914321 12.740724 11.530523 10.411043 43 H 11.054328 12.213621 12.314746 11.265670 10.002675 44 H 7.090142 8.247349 8.556995 7.778493 6.542492 45 H 5.418990 6.518326 6.813467 6.092262 4.902043 46 H 6.434170 7.420875 7.299973 6.144545 4.914868 47 H 6.773751 7.929633 8.085247 7.122456 5.811282 48 H 7.826410 8.928561 8.928060 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623584 5.608466 6.429622 7.194197 7.206742 33 H 3.141598 3.656998 4.065582 4.061802 3.593027 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336209 9.142074 10.511760 11.159759 10.518170 38 H 10.051632 10.628411 12.013628 12.845575 12.382230 39 H 8.137896 8.171043 9.453987 10.588997 10.571222 40 H 5.884070 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733616 5.439414 5.222377 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233584 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471024 0.000000 33 H 3.095811 4.161392 0.000000 34 H 4.431599 5.012214 4.960229 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739708 8.543074 5.218980 5.204583 37 H 9.141237 8.386680 9.278458 5.635001 6.814611 38 H 11.036376 9.131559 10.904455 7.023340 8.939192 39 H 9.432236 7.372453 9.479952 5.012389 8.078925 40 H 7.115645 6.447248 7.558675 2.743527 5.623995 41 H 3.368800 5.267272 4.217339 3.169807 4.519809 42 H 3.389592 7.975385 4.828809 6.929638 6.059533 43 H 2.135645 7.996776 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788894 2.553410 3.023852 46 H 4.246712 7.401172 6.238248 2.643508 3.062083 47 H 4.425518 8.584371 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722866 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305990 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804667 10.087213 7.322792 5.421512 42 H 11.087156 12.242925 13.917223 11.564558 9.479906 43 H 9.721110 11.165598 13.133866 11.535422 9.225513 44 H 6.026057 7.104804 9.056861 8.291863 6.097307 45 H 4.824827 5.524770 7.339114 6.661956 4.586994 46 H 5.804357 6.869488 8.445816 6.372182 4.036743 47 H 5.371367 6.958483 8.858192 7.542246 5.155839 48 H 6.700588 8.106203 9.917878 8.081844 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490734 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550199 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830619194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000032 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3469. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2617 2497. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000243 -0.000000049 2 9 0.000000259 0.000000815 0.000000499 3 9 -0.000000026 0.000000742 0.000000119 4 8 -0.000000059 0.000000083 0.000000042 5 7 0.000000491 -0.000000142 0.000000406 6 7 0.000000283 -0.000000252 0.000000547 7 7 0.000000546 -0.000000260 0.000000686 8 7 -0.000000067 -0.000000029 -0.000000226 9 7 -0.000000407 -0.000001721 -0.000000850 10 6 0.000000445 -0.000000376 0.000000495 11 6 0.000000472 0.000000250 0.000000651 12 6 0.000000165 0.000000137 0.000000382 13 6 0.000000022 0.000000154 0.000000148 14 6 -0.000000036 0.000000458 0.000000019 15 6 -0.000000246 0.000000607 -0.000000250 16 6 -0.000000136 0.000000185 -0.000000054 17 6 -0.000000182 -0.000000155 -0.000000093 18 6 -0.000000164 -0.000000229 -0.000000407 19 6 -0.000000651 -0.000001249 -0.000001022 20 6 -0.000000183 -0.000000583 -0.000000416 21 6 -0.000000153 -0.000000844 -0.000000198 22 6 -0.000000130 -0.000001152 -0.000000566 23 6 -0.000000203 -0.000001226 -0.000000615 24 6 -0.000000333 -0.000000945 -0.000000395 25 6 -0.000000189 -0.000000668 -0.000000523 26 6 0.000000064 0.000000562 0.000000214 27 6 -0.000000001 0.000000546 0.000000146 28 6 0.000000104 0.000000751 0.000000163 29 6 0.000000120 0.000001007 0.000000378 30 6 0.000000198 0.000001029 0.000000475 31 6 0.000000225 0.000000762 0.000000405 32 1 0.000000457 -0.000000630 0.000000541 33 1 0.000000513 0.000000277 0.000000739 34 1 -0.000000084 0.000000003 -0.000000215 35 1 0.000000038 0.000000587 0.000000147 36 1 -0.000000167 -0.000000230 -0.000000177 37 1 -0.000000162 -0.000000767 -0.000000295 38 1 -0.000000260 -0.000001262 -0.000000571 39 1 -0.000000447 -0.000000938 -0.000000754 40 1 -0.000000299 -0.000000451 -0.000000509 41 1 -0.000000049 0.000000343 -0.000000009 42 1 0.000000160 0.000001186 0.000000416 43 1 0.000000288 0.000001209 0.000000593 44 1 0.000000340 0.000000306 0.000000532 45 1 0.000000256 -0.000000073 0.000000281 46 1 -0.000000325 0.000000446 -0.000000356 47 1 -0.000000307 0.000000704 -0.000000310 48 1 -0.000000226 0.000000790 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001721 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000048 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= 2.82D-11 DEPred=-1.14D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.22880628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 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2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.556782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975545 6.693359 2 9 0 -1.999296 10.813153 2.800566 3 9 0 2.382590 9.366895 -0.039974 4 8 0 1.081471 8.427453 4.474816 5 7 0 1.112735 11.201112 5.092203 6 7 0 2.117570 10.929031 5.949319 7 7 0 2.699247 12.613258 4.557531 8 7 0 -0.488849 7.381096 6.490154 9 7 0 3.764181 4.213626 11.972954 10 6 0 3.042224 11.800594 5.588994 11 6 0 1.476804 12.202156 4.271303 12 6 0 -0.110674 10.433593 5.114459 13 6 0 -0.055620 9.193683 4.182003 14 6 0 -1.352212 8.341268 4.377544 15 6 0 -1.363544 7.116949 3.455200 16 6 0 -1.474793 7.893223 5.807164 17 6 0 -2.183719 7.277529 8.049450 18 6 0 -0.864189 7.032605 7.768895 19 6 0 2.979996 4.694072 11.262081 20 6 0 0.123379 6.438858 8.679765 21 6 0 -0.115003 6.362588 10.059538 22 6 0 0.815598 5.789102 10.909364 23 6 0 2.015264 5.284079 10.388634 24 6 0 2.268902 5.361942 9.013077 25 6 0 1.328611 5.934775 8.171813 26 6 0 0.066462 9.647614 2.732747 27 6 0 1.182919 9.292701 1.975275 28 6 0 1.296060 9.724341 0.662982 29 6 0 0.330570 10.509343 0.053105 30 6 0 -0.787962 10.870524 0.796541 31 6 0 -0.899102 10.438700 2.107755 32 1 0 3.996887 11.854830 6.095009 33 1 0 0.828096 12.596877 3.501687 34 1 0 0.904309 7.985736 5.327962 35 1 0 -2.211720 8.974578 4.140780 36 1 0 -2.733753 7.069976 8.956137 37 1 0 -1.028812 6.769955 10.479509 38 1 0 0.624058 5.736969 11.975675 39 1 0 3.197543 4.971284 8.610952 40 1 0 1.519710 5.989025 7.105933 41 1 0 1.957298 8.680196 2.419937 42 1 0 0.453403 10.828067 -0.975823 43 1 0 -1.576001 11.482662 0.371975 44 1 0 -0.940584 11.085172 4.835911 45 1 0 -0.253852 10.109024 6.146632 46 1 0 -0.481170 6.499095 3.637258 47 1 0 -2.256681 6.513204 3.635056 48 1 0 -1.363562 7.424956 2.406756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912921 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791533 0.000000 5 N 5.439572 3.884180 5.596081 2.841713 0.000000 6 N 5.924569 5.184271 6.195331 3.083108 1.348469 7 N 7.625232 5.329504 5.637038 4.488319 2.190217 8 N 2.553774 5.260564 7.404805 2.760862 4.371711 9 N 9.343263 12.684799 13.144406 9.009736 10.158733 10 C 7.206046 5.845280 6.167924 4.057589 2.080651 11 C 6.591861 4.021899 5.238917 3.800801 1.344810 12 C 4.083776 3.010824 5.824293 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712787 3.807184 5.595714 2.955526 5.048973 16 C 1.735019 4.223829 7.158222 2.931730 4.260118 17 C 1.713265 6.331306 9.521313 4.976123 5.916623 18 C 2.540814 6.345495 8.773193 4.072119 5.333794 19 C 8.183772 11.568654 12.244534 7.975557 9.159456 20 C 3.979954 7.629232 9.471604 4.749110 6.043880 21 C 4.695788 8.720710 10.828849 6.073248 7.042235 22 C 6.069737 9.945719 11.625148 6.959526 7.950944 23 C 6.759703 10.211079 11.205364 6.762102 7.992372 24 C 6.292600 9.302070 9.900015 5.603853 7.127825 25 C 4.977785 7.982721 8.962352 4.465682 6.104499 26 C 5.259929 2.372855 3.623704 2.356658 3.012487 27 C 6.418206 3.622067 2.346475 2.647008 3.655434 28 C 7.587694 4.076046 1.342557 4.032127 4.672523 29 C 7.833790 3.615124 2.350454 4.944658 5.146148 30 C 6.920198 2.342378 3.607361 4.795110 4.708997 31 C 5.599938 1.353007 4.065834 3.683851 3.679088 32 H 7.991424 6.920452 6.814235 4.782426 3.122707 33 H 6.776768 3.415757 5.039107 4.288972 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230738 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241675 10.601075 6.039943 6.840448 37 H 4.419717 8.732437 11.359634 6.577001 7.296879 38 H 6.766780 10.808897 12.674566 7.981906 8.802150 39 H 7.118228 9.741415 9.737765 5.790552 7.452435 40 H 4.921529 7.361508 7.951010 3.613968 5.602373 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594725 5.988897 6.115131 43 H 7.361163 2.554501 4.507395 5.764526 5.439589 44 H 4.149060 2.310302 6.145747 3.358953 2.072497 45 H 3.492326 3.839080 6.765772 2.721349 2.042556 46 H 4.205333 4.649286 5.472425 2.619525 5.173622 47 H 3.462971 4.387731 6.570558 3.938630 5.954220 48 H 4.608685 3.469744 4.877630 3.355600 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424524 0.000000 9 N 9.170178 11.255061 7.627727 0.000000 10 C 1.320773 1.357193 5.728222 9.941742 0.000000 11 C 2.201628 1.321097 5.659480 11.329790 2.085211 12 C 2.430539 3.599551 3.369464 10.037004 3.469098 13 C 3.295087 4.407245 2.966601 10.004537 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733302 6.923209 3.169513 10.357363 6.774983 16 C 4.705466 6.423623 1.304161 8.888377 5.976503 17 C 6.020391 8.031616 2.305366 7.756217 7.336378 18 C 5.232961 7.358983 1.377499 6.858758 6.538023 19 C 8.236743 10.379948 6.482613 1.162374 9.093428 20 C 5.620835 7.858188 2.461103 5.390008 6.842567 21 C 6.536871 8.789936 3.730633 4.829830 7.715294 22 C 7.260582 9.511206 4.874981 3.508203 8.330801 23 C 7.182163 9.390765 5.085883 2.591264 8.158195 24 C 6.356256 8.521659 4.248213 3.509325 7.333390 25 C 5.523091 7.716464 2.867574 4.831462 6.634399 26 C 4.024352 4.365368 4.423074 11.339434 4.652809 27 C 4.398201 4.471397 5.180075 11.507107 4.775511 28 C 5.483751 5.047999 6.529367 12.820884 5.623657 29 C 6.175342 5.506990 7.203678 13.910734 6.298132 30 C 5.915797 5.416899 6.684520 13.782180 6.205076 31 C 4.909007 4.866027 5.359354 12.562639 5.432111 32 H 2.100039 2.150098 6.347619 9.643256 1.081838 33 H 3.230380 2.148552 6.153833 12.274439 3.145358 34 H 3.243620 5.022881 1.912372 8.158651 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889745 8.921502 3.349247 7.712526 8.190134 37 H 6.907985 9.116603 4.071855 5.633647 8.111584 38 H 8.093519 10.325630 5.833751 3.490122 9.132621 39 H 6.614029 8.664774 4.888196 3.492589 7.469661 40 H 5.108703 7.194868 2.520189 5.646024 6.196248 41 H 4.188016 4.537485 4.923207 10.699309 4.577867 42 H 7.123008 6.232875 8.277093 14.912508 7.123527 43 H 6.712357 6.088914 7.445594 14.694868 6.974695 44 H 3.258276 3.957387 4.081760 10.967695 4.116032 45 H 2.516940 4.185358 2.759497 9.211207 3.746530 46 H 5.632354 6.953053 2.986135 9.629652 6.658038 47 H 6.632452 7.913460 3.468437 10.538472 7.736457 48 H 6.078369 6.931864 4.176265 11.318945 6.977378 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881576 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205954 4.782513 4.812234 3.912267 4.669647 18 C 6.666158 4.379559 4.264955 3.667700 4.343321 19 C 10.368312 8.960335 8.921266 8.914422 9.256569 20 C 7.381186 5.359486 5.277401 4.930074 5.474196 21 C 8.374848 6.405225 6.524113 6.142550 6.763520 22 C 9.253557 7.483997 7.589966 7.340138 7.878858 23 C 9.250485 7.671638 7.622063 7.537871 7.927690 24 C 8.360644 6.825192 6.589759 6.593710 6.867657 25 C 7.383496 5.626573 5.334338 5.232064 5.558028 26 C 3.298773 2.514298 1.523581 2.534666 2.995183 27 C 3.717935 3.581828 2.532475 3.619808 3.661768 28 C 4.380892 4.722033 3.806855 4.766992 4.654940 29 C 4.687500 5.081116 4.350621 5.121824 5.094371 30 C 4.356188 4.392498 3.848307 4.420305 4.635632 31 C 3.665466 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211920 6.626286 7.625636 33 H 1.081173 2.856943 3.581273 4.861181 5.902124 34 H 4.384345 2.658529 1.921932 2.474183 3.066787 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125006 5.740466 5.871531 4.948570 5.669214 37 H 8.621412 6.561172 6.817635 6.309325 7.040836 38 H 10.093720 8.347119 8.552904 8.271615 8.857393 39 H 8.606917 7.280562 6.930175 7.069569 7.210352 40 H 6.829346 5.135981 4.615286 4.607069 4.786775 41 H 4.007821 3.822480 2.724038 3.860045 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058685 43 H 5.004203 5.073351 4.697584 5.095393 5.348913 44 H 2.722168 1.091281 2.188261 2.812214 4.222801 45 H 3.300490 1.091433 2.176446 2.731488 4.174655 46 H 6.063051 4.218965 2.781842 2.168026 1.092461 47 H 6.834318 4.707806 3.511238 2.170524 1.092955 48 H 5.862240 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227530 1.371079 0.000000 19 C 7.735362 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719593 3.026080 2.501450 3.716056 1.402290 22 C 5.975421 4.403456 3.772338 2.451146 2.423317 23 C 6.322815 5.203564 4.267508 1.428890 2.798746 24 C 5.540804 4.942053 3.762361 2.451474 2.423657 25 C 4.157663 3.762237 2.485145 3.717011 1.401678 26 C 3.860751 6.240829 5.750406 10.284736 6.757690 27 C 4.868814 7.231236 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541019 30 C 5.868765 8.213552 7.959218 12.722956 9.089303 31 C 4.527306 6.851787 6.606906 11.482589 7.761154 32 H 6.761395 7.935453 7.048816 8.888710 7.142673 33 H 5.722140 7.618966 7.213461 11.283117 8.076529 34 H 2.428645 4.176597 3.161360 7.096288 3.773230 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826120 2.737997 2.728280 4.581730 2.162464 38 H 6.863318 5.066772 4.646563 2.673442 3.406810 39 H 6.183015 5.881499 4.632037 2.674445 3.407197 40 H 3.778864 4.033094 2.685433 4.591613 2.151519 41 H 4.885886 7.127897 6.267910 9.752877 6.897267 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774742 8.661646 13.617507 9.866470 44 H 3.378942 5.135208 5.003152 9.874855 6.123354 45 H 2.552589 3.919499 3.531091 8.120795 4.475398 46 H 2.763942 4.792918 4.183511 8.565962 5.078975 47 H 2.689583 4.480668 4.392885 9.428868 5.578468 48 H 3.434301 5.703892 5.399615 10.234305 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400911 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031575 9.072287 9.025014 7.915824 6.705344 27 C 8.696291 9.603545 9.356627 8.133934 7.049396 28 C 10.079075 10.986597 10.715479 9.471063 8.410970 29 C 10.840794 11.847966 11.703194 10.513514 9.372096 30 C 10.323637 11.430724 11.448786 10.353761 9.123384 31 C 8.969970 10.100856 10.180207 9.137461 7.875332 32 H 7.924005 8.372077 8.095481 7.325206 6.817614 33 H 9.097319 10.060797 10.115158 9.208454 8.151331 34 H 5.105038 5.998760 5.843250 4.725090 3.531849 35 H 6.800765 8.070046 8.397788 7.540980 6.166326 36 H 2.928437 4.248956 5.272062 5.286509 4.290297 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409273 3.873615 39 H 3.873898 3.409572 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393913 2.142830 1.084233 41 H 8.247984 9.040591 8.662396 7.387652 6.404425 42 H 11.918171 12.914335 12.740726 11.530511 10.411030 43 H 11.054346 12.213638 12.314751 11.265662 10.002665 44 H 7.090181 8.247386 8.557012 7.778488 6.542483 45 H 5.419032 6.518364 6.813484 6.092256 4.902031 46 H 6.434159 7.420864 7.299968 6.144546 4.914871 47 H 6.773732 7.929614 8.085239 7.122459 5.811288 48 H 7.826404 8.928555 8.928056 7.816284 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623598 5.608487 6.429648 7.194221 7.206761 33 H 3.141578 3.656968 4.065551 4.061779 3.593015 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039082 4.996174 5.052508 4.099468 36 H 7.294930 8.307421 9.594867 10.024136 9.209195 37 H 8.336238 9.142100 10.511786 11.159787 10.518200 38 H 10.051655 10.628432 12.013649 12.845597 12.382254 39 H 8.137876 8.171020 9.453964 10.588975 10.571202 40 H 5.884043 6.111576 7.450787 8.461070 8.304385 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739346 3.988164 4.926233 4.982233 4.047947 45 H 3.459785 4.486749 5.711448 6.134564 5.430343 46 H 3.321327 3.651796 4.733612 5.439409 5.222374 47 H 4.004458 4.723487 5.636186 5.957631 5.403753 48 H 2.662977 3.187352 3.924476 4.233581 3.846563 31 32 33 34 35 31 C 0.000000 32 H 6.471038 0.000000 33 H 3.095802 4.161392 0.000000 34 H 4.431598 5.012214 4.960213 0.000000 35 H 2.828394 7.117701 4.771790 3.478052 0.000000 36 H 7.849495 8.739702 8.543092 5.218980 5.204583 37 H 9.141268 8.386742 9.278531 5.635025 6.814625 38 H 11.036401 9.131617 10.904515 7.023359 8.939201 39 H 9.432217 7.372390 9.479902 5.012371 8.078918 40 H 7.115620 6.447173 7.558613 2.743493 5.623986 41 H 3.368800 5.267293 4.217306 3.169806 4.519809 42 H 3.389592 7.975412 4.828787 6.929638 6.059533 43 H 2.135646 7.996794 4.100763 6.553033 4.571490 44 H 2.804011 5.153283 2.682095 3.640364 2.560000 45 H 4.103360 4.595572 3.788899 2.553412 3.023848 46 H 4.246709 7.401178 6.238230 2.643508 3.062083 47 H 4.425516 8.584373 6.822370 3.876357 2.513193 48 H 3.063949 7.871557 5.722850 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305970 0.000000 38 H 4.708441 2.457143 0.000000 39 H 6.301105 4.958709 4.304702 0.000000 40 H 4.762735 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804691 10.087232 7.322767 5.421480 42 H 11.087156 12.242952 13.917245 11.564536 9.479880 43 H 9.721113 11.165629 13.133892 11.535403 9.225490 44 H 6.026069 7.104863 9.056910 8.291843 6.097275 45 H 4.824836 5.524832 7.339165 6.661935 4.586957 46 H 5.804352 6.869474 8.445802 6.372187 4.036756 47 H 5.371359 6.958457 8.858167 7.542256 5.155859 48 H 6.700583 8.106196 9.917870 8.081846 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474210 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394837 6.057778 4.762345 4.402298 47 H 4.891829 6.871885 5.983857 4.906838 4.821750 48 H 3.550199 5.130728 4.544277 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828033720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000039 -0.000003 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2308 2129. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000139 0.000000180 0.000000033 2 9 0.000000235 0.000000817 0.000000466 3 9 -0.000000007 0.000000751 0.000000099 4 8 0.000000002 0.000000078 -0.000000152 5 7 0.000000147 0.000000087 0.000000527 6 7 0.000000458 -0.000000450 0.000000295 7 7 0.000000501 -0.000000078 0.000000754 8 7 -0.000000154 -0.000000137 -0.000000177 9 7 -0.000000441 -0.000001656 -0.000000902 10 6 0.000000461 -0.000000379 0.000000568 11 6 0.000000534 -0.000000110 0.000000667 12 6 0.000000349 0.000000093 0.000000348 13 6 0.000000097 0.000000458 0.000000134 14 6 -0.000000047 0.000000416 -0.000000030 15 6 -0.000000239 0.000000594 -0.000000191 16 6 -0.000000039 0.000000183 -0.000000112 17 6 -0.000000034 -0.000000108 -0.000000298 18 6 -0.000000200 -0.000000313 -0.000000021 19 6 -0.000000209 -0.000001593 -0.000000612 20 6 -0.000000236 -0.000000552 -0.000000345 21 6 -0.000000226 -0.000000749 -0.000000584 22 6 -0.000000310 -0.000001030 -0.000000501 23 6 -0.000000404 -0.000001100 -0.000000607 24 6 -0.000000374 -0.000000912 -0.000000840 25 6 -0.000000363 -0.000000628 -0.000000496 26 6 0.000000115 0.000000527 0.000000229 27 6 0.000000067 0.000000514 0.000000086 28 6 -0.000000021 0.000000780 0.000000245 29 6 0.000000171 0.000001008 0.000000368 30 6 0.000000243 0.000001011 0.000000436 31 6 0.000000124 0.000000840 0.000000362 32 1 0.000000480 -0.000000613 0.000000529 33 1 0.000000499 0.000000315 0.000000754 34 1 -0.000000072 -0.000000120 0.000000017 35 1 0.000000014 0.000000607 0.000000146 36 1 -0.000000047 -0.000000230 -0.000000223 37 1 -0.000000080 -0.000000730 -0.000000298 38 1 -0.000000201 -0.000001242 -0.000000490 39 1 -0.000000385 -0.000001013 -0.000000715 40 1 -0.000000322 -0.000000483 -0.000000499 41 1 -0.000000054 0.000000347 -0.000000005 42 1 0.000000163 0.000001180 0.000000442 43 1 0.000000276 0.000001212 0.000000607 44 1 0.000000328 0.000000279 0.000000469 45 1 0.000000209 -0.000000019 0.000000351 46 1 -0.000000314 0.000000459 -0.000000357 47 1 -0.000000334 0.000000686 -0.000000314 48 1 -0.000000220 0.000000819 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000511 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 0.000000047 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= -3.14D-11 DEPred=-1.56D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.40044767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 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2.09546 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 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0.00000 3.14031 D85 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D88 0.01521 0.00000 0.00000 0.00000 0.00000 0.01521 D89 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00679 0.00000 0.00000 0.00000 0.00000 0.00679 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D95 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13333 -0.00000 0.00000 -0.00000 -0.00000 -3.13333 D99 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D100 0.00471 0.00000 0.00000 -0.00000 -0.00000 0.00471 D101 -3.12630 0.00000 0.00000 0.00000 0.00000 -3.12630 D102 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-1.647268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.975532 6.693350 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366914 -0.039968 4 8 0 1.081471 8.427443 4.474812 5 7 0 1.112730 11.201106 5.092209 6 7 0 2.117577 10.929013 5.949307 7 7 0 2.699228 12.613271 4.557545 8 7 0 -0.488851 7.381085 6.490148 9 7 0 3.764184 4.213642 11.972958 10 6 0 3.042222 11.800588 5.588988 11 6 0 1.476784 12.202167 4.271323 12 6 0 -0.110675 10.433581 5.114464 13 6 0 -0.055620 9.193676 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363539 7.116943 3.455190 16 6 0 -1.474795 7.893210 5.807157 17 6 0 -2.183721 7.277520 8.049443 18 6 0 -0.864191 7.032598 7.768890 19 6 0 2.979997 4.694084 11.262085 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362633 10.059541 22 6 0 0.815617 5.789151 10.909369 23 6 0 2.015264 5.284087 10.388635 24 6 0 2.268883 5.361903 9.013072 25 6 0 1.328592 5.934733 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975278 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509358 0.053112 30 6 0 -0.787958 10.870533 0.796547 31 6 0 -0.899100 10.438702 2.107759 32 1 0 3.996891 11.854820 6.094992 33 1 0 0.828065 12.596900 3.501723 34 1 0 0.904310 7.985725 5.327959 35 1 0 -2.211720 8.974568 4.140774 36 1 0 -2.733753 7.069966 8.956131 37 1 0 -1.028777 6.770036 10.479513 38 1 0 0.624094 5.737055 11.975685 39 1 0 3.197508 4.971213 8.610945 40 1 0 1.519674 5.988949 7.105921 41 1 0 1.957303 8.680202 2.419938 42 1 0 0.453412 10.828087 -0.975815 43 1 0 -1.575996 11.482672 0.371982 44 1 0 -0.940588 11.085158 4.835919 45 1 0 -0.253852 10.109009 6.146636 46 1 0 -0.481166 6.499089 3.637249 47 1 0 -2.256677 6.513196 3.635041 48 1 0 -1.363555 7.424953 2.406748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912918 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439571 3.884177 5.596077 2.841718 0.000000 6 N 5.924576 5.184267 6.195305 3.083099 1.348469 7 N 7.625230 5.329496 5.637039 4.488333 2.190217 8 N 2.553774 5.260561 7.404806 2.760861 4.371710 9 N 9.343262 12.684791 13.144405 9.009732 10.158719 10 C 7.206051 5.845273 6.167902 4.057590 2.080651 11 C 6.591855 4.021892 5.238930 3.800818 1.344810 12 C 4.083773 3.010826 5.824291 2.419702 1.444406 13 C 4.031165 2.882522 4.878519 1.402078 2.494653 14 C 2.845187 3.002631 5.874958 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568647 12.244535 7.975553 9.159443 20 C 3.979953 7.629226 9.471604 4.749107 6.043870 21 C 4.695788 8.720689 10.828837 6.073232 7.042193 22 C 6.069738 9.945700 11.625137 6.959511 7.950904 23 C 6.759702 10.211072 11.205364 6.762098 7.992360 24 C 6.292598 9.302077 9.900029 5.603863 7.127842 25 C 4.977783 7.982730 8.962367 4.465696 6.104523 26 C 5.259929 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342557 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599937 1.353007 4.065834 3.683852 3.679085 32 H 7.991433 6.920445 6.814202 4.782423 3.122707 33 H 6.776756 3.415750 5.039143 4.288995 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840441 37 H 4.419719 8.732403 11.359610 6.576973 7.296812 38 H 6.766781 10.808870 12.674547 7.981884 8.802094 39 H 7.118225 9.741431 9.737790 5.790573 7.452474 40 H 4.921525 7.361530 7.951039 3.614002 5.602430 41 H 6.555860 4.510989 2.589129 2.247993 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115125 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149052 2.310303 6.145747 3.358953 2.072496 45 H 3.492325 3.839083 6.765771 2.721350 2.042557 46 H 4.205336 4.649287 5.472431 2.619522 5.173623 47 H 3.462975 4.387732 6.570562 3.938628 5.954221 48 H 4.608688 3.469746 4.877633 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435512 6.424528 0.000000 9 N 9.170163 11.255055 7.627726 0.000000 10 C 1.320773 1.357193 5.728225 9.941733 0.000000 11 C 2.201628 1.321097 5.659481 11.329780 2.085210 12 C 2.430540 3.599550 3.369459 10.036987 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923214 3.169515 10.357368 6.774980 16 C 4.705469 6.423626 1.304161 8.888376 5.976507 17 C 6.020393 8.031611 2.305366 7.756216 7.336379 18 C 5.232960 7.358980 1.377499 6.858758 6.538024 19 C 8.236730 10.379943 6.482612 1.162374 9.093421 20 C 5.620829 7.858184 2.461103 5.390008 6.842565 21 C 6.536832 8.789893 3.730628 4.829831 7.715254 22 C 7.260544 9.511166 4.874978 3.508204 8.330762 23 C 7.182151 9.390760 5.085882 2.591265 8.158189 24 C 6.356277 8.521693 4.248215 3.509325 7.333421 25 C 5.523118 7.716501 2.867578 4.831462 6.634435 26 C 4.024337 4.365368 4.423073 11.339429 4.652798 27 C 4.398179 4.471400 5.180076 11.507104 4.775496 28 C 5.483727 5.047998 6.529368 12.820882 5.623637 29 C 6.175322 5.506984 7.203679 13.910731 6.298112 30 C 5.915783 5.416890 6.684519 13.782175 6.205060 31 C 4.908995 4.866021 5.359353 12.562633 5.432100 32 H 2.100039 2.150098 6.347623 9.643248 1.081838 33 H 3.230380 2.148552 6.153834 12.274430 3.145358 34 H 3.243614 5.022892 1.912373 8.158646 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889749 8.921495 3.349247 7.712523 8.190136 37 H 6.907923 9.116530 4.071846 5.633649 8.111518 38 H 8.093463 10.325567 5.833746 3.490123 9.132561 39 H 6.614072 8.664836 4.888201 3.492588 7.469719 40 H 5.108765 7.194943 2.520197 5.646024 6.196320 41 H 4.187993 4.537493 4.923208 10.699307 4.577853 42 H 7.122987 6.232867 8.277094 14.912505 7.123505 43 H 6.712345 6.088902 7.445593 14.694862 6.974680 44 H 3.258280 3.957382 4.081751 10.967677 4.116033 45 H 2.516947 4.185358 2.759491 9.211188 3.746534 46 H 5.632344 6.953062 2.986137 9.629658 6.658036 47 H 6.632448 7.913464 3.468440 10.538481 7.736456 48 H 6.078358 6.931866 4.176265 11.318949 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205944 4.782504 4.812231 3.912268 4.669652 18 C 6.666151 4.379548 4.264951 3.667700 4.343325 19 C 10.368303 8.960320 8.921259 8.914421 9.256574 20 C 7.381178 5.359473 5.277396 4.930074 5.474201 21 C 8.374804 6.405187 6.524093 6.142544 6.763529 22 C 9.253517 7.483961 7.589948 7.340133 7.878867 23 C 9.250476 7.671623 7.622056 7.537870 7.927694 24 C 8.360670 6.825200 6.589767 6.593713 6.867656 25 C 7.383526 5.626585 5.334349 5.232068 5.558026 26 C 3.298780 2.514297 1.523581 2.534667 2.995185 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687504 5.081115 4.350621 5.121825 5.094374 30 C 4.356187 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581286 4.861187 5.902137 34 H 4.384357 2.658528 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154115 36 H 8.124994 5.740457 5.871529 4.948571 5.669219 37 H 8.621340 6.561114 6.817603 6.309314 7.040846 38 H 10.093659 8.347071 8.552878 8.271608 8.857404 39 H 8.606968 7.280586 6.930193 7.069575 7.210348 40 H 6.829412 5.136020 4.615315 4.607078 4.786766 41 H 4.007837 3.822479 2.724037 3.860047 3.813596 42 H 5.519768 6.129056 5.434472 6.172761 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722161 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731491 4.174655 46 H 6.063061 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403459 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540805 4.942049 3.762361 2.451475 2.423657 25 C 4.157664 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231235 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852431 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482583 7.761150 32 H 6.761401 7.935459 7.048820 8.888704 7.142674 33 H 5.722140 7.618951 7.213452 11.283108 8.076519 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826113 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183018 5.881494 4.632037 2.674445 3.407197 40 H 3.778868 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127897 6.267911 9.752877 6.897267 42 H 7.638075 10.050685 9.623496 13.920338 10.611523 43 H 6.514261 8.774739 8.661643 13.617501 9.866466 44 H 3.378936 5.135195 5.003139 9.874838 6.123338 45 H 2.552589 3.919489 3.531079 8.120776 4.475382 46 H 2.763942 4.792923 4.183515 8.565969 5.078980 47 H 2.689585 4.480676 4.392892 9.428877 5.578476 48 H 3.434301 5.703896 5.399618 10.234309 6.521814 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049409 28 C 10.079061 10.986583 10.715478 9.471075 8.410984 29 C 10.840778 11.847951 11.703191 10.513524 9.372108 30 C 10.323619 11.430707 11.448781 10.353769 9.123395 31 C 8.969951 10.100838 10.180201 9.137469 7.875342 32 H 7.923968 8.372040 8.095477 7.325241 6.817654 33 H 9.097274 10.060756 10.115149 9.208479 8.151360 34 H 5.105023 5.998746 5.843246 4.725099 3.531862 35 H 6.800758 8.070039 8.397786 7.540983 6.166329 36 H 2.928444 4.248959 5.272058 5.286500 4.290288 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387665 6.404440 42 H 11.918155 12.914320 12.740724 11.530522 10.411043 43 H 11.054327 12.213620 12.314745 11.265670 10.002675 44 H 7.090141 8.247348 8.556994 7.778493 6.542492 45 H 5.418989 6.518325 6.813466 6.092261 4.902042 46 H 6.434170 7.420876 7.299974 6.144545 4.914868 47 H 6.773752 7.929633 8.085247 7.122456 5.811282 48 H 7.826410 8.928562 8.928060 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608465 6.429620 7.194195 7.206741 33 H 3.141599 3.657000 4.065584 4.061803 3.593028 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336208 9.142074 10.511759 11.159759 10.518170 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137896 8.171043 9.453987 10.588997 10.571222 40 H 5.884070 6.111606 7.450816 8.461097 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430345 46 H 3.321329 3.651801 4.733617 5.439414 5.222377 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012214 4.960230 0.000000 35 H 2.828394 7.117701 4.771788 3.478054 0.000000 36 H 7.849493 8.739709 8.543074 5.218980 5.204583 37 H 9.141236 8.386679 9.278456 5.635001 6.814611 38 H 11.036375 9.131558 10.904453 7.023340 8.939192 39 H 9.432236 7.372454 9.479953 5.012389 8.078925 40 H 7.115645 6.447249 7.558676 2.743527 5.623995 41 H 3.368800 5.267271 4.217340 3.169807 4.519809 42 H 3.389592 7.975383 4.828810 6.929638 6.059533 43 H 2.135645 7.996775 4.100767 6.553034 4.571490 44 H 2.804012 5.153284 2.682084 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023852 46 H 4.246712 7.401172 6.238249 2.643508 3.062083 47 H 4.425518 8.584370 6.822379 3.876358 2.513193 48 H 3.063951 7.871547 5.722867 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301094 4.958710 4.304702 0.000000 40 H 4.762722 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087213 7.322791 5.421513 42 H 11.087156 12.242924 13.917222 11.564558 9.479906 43 H 9.721110 11.165597 13.133866 11.535422 9.225514 44 H 6.026057 7.104802 9.056859 8.291863 6.097307 45 H 4.824826 5.524768 7.339112 6.661956 4.586994 46 H 5.804357 6.869488 8.445816 6.372182 4.036743 47 H 5.371368 6.958484 8.858193 7.542246 5.155839 48 H 6.700588 8.106203 9.917878 8.081844 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562781 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550200 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830846262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= 0.000040 0.000003 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3012 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2938 902. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000004 0.000000291 -0.000000136 2 9 0.000000280 0.000000810 0.000000487 3 9 0.000000004 0.000000733 0.000000094 4 8 -0.000000109 0.000000068 0.000000128 5 7 0.000000624 -0.000000206 0.000000507 6 7 0.000000187 -0.000000170 0.000000447 7 7 0.000000666 -0.000000179 0.000000651 8 7 -0.000000304 0.000000075 -0.000000326 9 7 -0.000000516 -0.000001659 -0.000000948 10 6 0.000000407 -0.000000468 0.000000563 11 6 0.000000330 0.000000205 0.000000654 12 6 0.000000155 0.000000161 0.000000405 13 6 -0.000000009 0.000000128 0.000000094 14 6 -0.000000091 0.000000466 0.000000102 15 6 -0.000000235 0.000000621 -0.000000251 16 6 0.000000120 0.000000088 0.000000060 17 6 -0.000000254 -0.000000172 0.000000016 18 6 0.000000036 -0.000000207 -0.000000627 19 6 -0.000000289 -0.000001463 -0.000000693 20 6 -0.000000172 -0.000000608 -0.000000408 21 6 -0.000000171 -0.000000839 -0.000000180 22 6 -0.000000277 -0.000001094 -0.000000505 23 6 -0.000000335 -0.000001146 -0.000000761 24 6 -0.000000326 -0.000000920 -0.000000555 25 6 -0.000000212 -0.000000648 -0.000000559 26 6 0.000000067 0.000000575 0.000000180 27 6 -0.000000084 0.000000568 0.000000215 28 6 0.000000135 0.000000727 0.000000186 29 6 0.000000106 0.000001028 0.000000339 30 6 0.000000142 0.000001042 0.000000527 31 6 0.000000303 0.000000700 0.000000449 32 1 0.000000472 -0.000000618 0.000000537 33 1 0.000000517 0.000000294 0.000000721 34 1 -0.000000055 0.000000032 -0.000000281 35 1 0.000000061 0.000000566 0.000000142 36 1 -0.000000215 -0.000000246 -0.000000117 37 1 -0.000000167 -0.000000769 -0.000000289 38 1 -0.000000246 -0.000001275 -0.000000535 39 1 -0.000000413 -0.000000957 -0.000000742 40 1 -0.000000300 -0.000000454 -0.000000478 41 1 -0.000000046 0.000000347 -0.000000025 42 1 0.000000165 0.000001191 0.000000397 43 1 0.000000288 0.000001214 0.000000580 44 1 0.000000360 0.000000299 0.000000551 45 1 0.000000266 -0.000000055 0.000000233 46 1 -0.000000346 0.000000449 -0.000000367 47 1 -0.000000297 0.000000702 -0.000000319 48 1 -0.000000227 0.000000773 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000056 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= 3.27D-11 DEPred=-1.65D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.32864608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R4 2.53707 0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 -0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 -0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 -0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 -0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A5 2.25783 0.00000 0.00000 0.00000 0.00000 2.25783 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 -0.00000 0.00000 0.00000 0.00000 1.78459 A8 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A9 2.01036 0.00000 0.00000 -0.00000 -0.00000 2.01036 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A12 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A13 2.14581 0.00000 0.00000 0.00000 0.00000 2.14581 A14 2.20908 0.00000 0.00000 0.00000 0.00000 2.20908 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A17 1.85845 -0.00000 0.00000 -0.00000 -0.00000 1.85845 A18 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A19 1.91259 0.00000 0.00000 -0.00000 -0.00000 1.91259 A20 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91751 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91371 -0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A27 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A28 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A29 1.88482 0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A31 1.90335 -0.00000 0.00000 -0.00000 -0.00000 1.90335 A32 1.89065 0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A35 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A36 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A37 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A40 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A41 2.15731 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A44 2.24881 0.00000 0.00000 0.00000 0.00000 2.24881 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A49 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A50 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A51 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A52 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A53 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A54 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A62 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A63 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A64 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A65 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A66 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A67 2.14038 -0.00000 0.00000 -0.00000 -0.00000 2.14038 A68 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A69 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A70 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A74 2.13673 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00099 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 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=-1.898849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975544 6.693359 2 9 0 -1.999296 10.813153 2.800566 3 9 0 2.382589 9.366894 -0.039974 4 8 0 1.081470 8.427453 4.474815 5 7 0 1.112736 11.201112 5.092204 6 7 0 2.117569 10.929030 5.949321 7 7 0 2.699249 12.613256 4.557532 8 7 0 -0.488849 7.381097 6.490154 9 7 0 3.764182 4.213628 11.972954 10 6 0 3.042225 11.800592 5.588996 11 6 0 1.476807 12.202154 4.271302 12 6 0 -0.110674 10.433593 5.114459 13 6 0 -0.055621 9.193683 4.182002 14 6 0 -1.352212 8.341269 4.377544 15 6 0 -1.363545 7.116949 3.455200 16 6 0 -1.474793 7.893223 5.807164 17 6 0 -2.183719 7.277528 8.049449 18 6 0 -0.864189 7.032605 7.768895 19 6 0 2.979997 4.694073 11.262082 20 6 0 0.123379 6.438858 8.679765 21 6 0 -0.115004 6.362585 10.059538 22 6 0 0.815597 5.789099 10.909364 23 6 0 2.015264 5.284080 10.388634 24 6 0 2.268904 5.361946 9.013077 25 6 0 1.328613 5.934778 8.171813 26 6 0 0.066462 9.647613 2.732747 27 6 0 1.182918 9.292701 1.975275 28 6 0 1.296059 9.724340 0.662981 29 6 0 0.330570 10.509342 0.053105 30 6 0 -0.787963 10.870524 0.796541 31 6 0 -0.899103 10.438700 2.107755 32 1 0 3.996887 11.854828 6.095012 33 1 0 0.828100 12.596876 3.501686 34 1 0 0.904308 7.985736 5.327962 35 1 0 -2.211721 8.974578 4.140781 36 1 0 -2.733753 7.069975 8.956137 37 1 0 -1.028815 6.769949 10.479508 38 1 0 0.624056 5.736964 11.975674 39 1 0 3.197546 4.971290 8.610953 40 1 0 1.519713 5.989031 7.105934 41 1 0 1.957297 8.680196 2.419937 42 1 0 0.453402 10.828066 -0.975824 43 1 0 -1.576001 11.482662 0.371974 44 1 0 -0.940583 11.085173 4.835910 45 1 0 -0.253853 10.109025 6.146632 46 1 0 -0.481172 6.499095 3.637257 47 1 0 -2.256683 6.513205 3.635056 48 1 0 -1.363564 7.424956 2.406756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912922 0.000000 3 F 8.709834 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439573 3.884181 5.596082 2.841712 0.000000 6 N 5.924568 5.184271 6.195334 3.083108 1.348469 7 N 7.625233 5.329506 5.637038 4.488318 2.190217 8 N 2.553774 5.260564 7.404804 2.760861 4.371711 9 N 9.343263 12.684800 13.144406 9.009737 10.158732 10 C 7.206046 5.845281 6.167926 4.057588 2.080651 11 C 6.591863 4.021900 5.238917 3.800800 1.344810 12 C 4.083777 3.010824 5.824293 2.419701 1.444407 13 C 4.031166 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874957 2.437150 3.842578 15 C 3.712787 3.807184 5.595714 2.955526 5.048973 16 C 1.735019 4.223829 7.158221 2.931729 4.260117 17 C 1.713265 6.331307 9.521313 4.976123 5.916623 18 C 2.540814 6.345495 8.773192 4.072118 5.333793 19 C 8.183773 11.568654 12.244534 7.975557 9.159455 20 C 3.979954 7.629233 9.471603 4.749110 6.043879 21 C 4.695787 8.720711 10.828850 6.073249 7.042236 22 C 6.069737 9.945720 11.625149 6.959527 7.950945 23 C 6.759703 10.211079 11.205363 6.762102 7.992371 24 C 6.292600 9.302070 9.900014 5.603852 7.127821 25 C 4.977785 7.982721 8.962351 4.465680 6.104496 26 C 5.259929 2.372855 3.623704 2.356658 3.012488 27 C 6.418206 3.622067 2.346475 2.647007 3.655435 28 C 7.587694 4.076046 1.342557 4.032126 4.672523 29 C 7.833790 3.615124 2.350454 4.944658 5.146149 30 C 6.920198 2.342378 3.607361 4.795110 4.708998 31 C 5.599938 1.353007 4.065834 3.683851 3.679089 32 H 7.991424 6.920454 6.814237 4.782425 3.122707 33 H 6.776770 3.415759 5.039104 4.288970 2.135163 34 H 4.102360 4.776290 5.736519 0.976913 3.230737 35 H 2.842510 2.285095 6.224171 3.355001 4.112744 36 H 2.448122 7.241676 10.601075 6.039943 6.840449 37 H 4.419717 8.732439 11.359635 6.577002 7.296882 38 H 6.766779 10.808899 12.674567 7.981907 8.802152 39 H 7.118228 9.741414 9.737763 5.790551 7.452430 40 H 4.921530 7.361507 7.951007 3.613965 5.602368 41 H 6.555858 4.510988 2.589129 2.247994 3.769524 42 H 8.867518 4.503007 2.594726 5.988896 6.115132 43 H 7.361163 2.554501 4.507395 5.764526 5.439590 44 H 4.149062 2.310302 6.145747 3.358953 2.072498 45 H 3.492327 3.839079 6.765772 2.721349 2.042556 46 H 4.205333 4.649285 5.472424 2.619526 5.173622 47 H 3.462969 4.387731 6.570558 3.938630 5.954220 48 H 4.608684 3.469744 4.877630 3.355601 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435510 6.424522 0.000000 9 N 9.170176 11.255058 7.627728 0.000000 10 C 1.320773 1.357193 5.728220 9.941739 0.000000 11 C 2.201628 1.321097 5.659479 11.329788 2.085211 12 C 2.430539 3.599551 3.369464 10.037004 3.469098 13 C 3.295087 4.407245 2.966601 10.004538 4.286286 14 C 4.605038 5.890383 2.475974 10.045156 5.722378 15 C 5.733302 6.923209 3.169513 10.357365 6.774983 16 C 4.705465 6.423622 1.304161 8.888377 5.976502 17 C 6.020390 8.031617 2.305366 7.756217 7.336377 18 C 5.232959 7.358981 1.377499 6.858759 6.538021 19 C 8.236741 10.379945 6.482614 1.162374 9.093425 20 C 5.620833 7.858186 2.461103 5.390009 6.842565 21 C 6.536872 8.789936 3.730633 4.829831 7.715293 22 C 7.260582 9.511205 4.874982 3.508204 8.330800 23 C 7.182161 9.390762 5.085883 2.591265 8.158192 24 C 6.356252 8.521654 4.248213 3.509325 7.333384 25 C 5.523086 7.716459 2.867574 4.831462 6.634393 26 C 4.024353 4.365369 4.423074 11.339435 4.652810 27 C 4.398203 4.471398 5.180075 11.507107 4.775513 28 C 5.483753 5.048000 6.529367 12.820884 5.623659 29 C 6.175344 5.506992 7.203678 13.910735 6.298134 30 C 5.915799 5.416901 6.684520 13.782181 6.205078 31 C 4.909008 4.866029 5.359354 12.562640 5.432113 32 H 2.100039 2.150098 6.347616 9.643251 1.081838 33 H 3.230380 2.148553 6.153832 12.274437 3.145358 34 H 3.243620 5.022879 1.912372 8.158652 4.380862 35 H 5.082661 6.126278 3.320696 10.941709 6.139024 36 H 6.889744 8.921502 3.349247 7.712527 8.190133 37 H 6.907987 9.116605 4.071855 5.633648 8.111586 38 H 8.093520 10.325631 5.833752 3.490123 9.132621 39 H 6.614023 8.664766 4.888196 3.492589 7.469653 40 H 5.108697 7.194861 2.520189 5.646024 6.196239 41 H 4.188018 4.537485 4.923206 10.699309 4.577868 42 H 7.123010 6.232877 8.277093 14.912509 7.123530 43 H 6.712359 6.088916 7.445594 14.694868 6.974698 44 H 3.258276 3.957387 4.081760 10.967696 4.116032 45 H 2.516939 4.185358 2.759497 9.211208 3.746529 46 H 5.632354 6.953053 2.986136 9.629654 6.658038 47 H 6.632452 7.913460 3.468438 10.538473 7.736457 48 H 6.078370 6.931864 4.176265 11.318947 6.977378 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377456 1.552380 0.000000 14 C 4.787596 2.542102 1.563968 0.000000 15 C 5.881575 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965492 2.519206 1.503191 2.479257 17 C 7.205955 4.782514 4.812235 3.912267 4.669647 18 C 6.666157 4.379559 4.264955 3.667700 4.343321 19 C 10.368310 8.960336 8.921266 8.914423 9.256570 20 C 7.381185 5.359487 5.277402 4.930074 5.474197 21 C 8.374849 6.405227 6.524114 6.142550 6.763520 22 C 9.253558 7.483998 7.589967 7.340138 7.878858 23 C 9.250483 7.671638 7.622063 7.537871 7.927691 24 C 8.360640 6.825191 6.589758 6.593710 6.867658 25 C 7.383492 5.626571 5.334338 5.232064 5.558029 26 C 3.298773 2.514298 1.523581 2.534666 2.995183 27 C 3.717934 3.581828 2.532475 3.619808 3.661768 28 C 4.380892 4.722032 3.806855 4.766992 4.654940 29 C 4.687501 5.081116 4.350621 5.121824 5.094370 30 C 4.356190 4.392498 3.848307 4.420305 4.635632 31 C 3.665467 3.108362 2.562037 3.123535 3.614602 32 H 3.130073 4.455721 5.211921 6.626285 7.625637 33 H 1.081173 2.856943 3.581272 4.861181 5.902123 34 H 4.384343 2.658529 1.921932 2.474183 3.066788 35 H 4.903011 2.737000 2.167596 1.093569 2.154114 36 H 8.125008 5.740467 5.871532 4.948570 5.669213 37 H 8.621416 6.561176 6.817637 6.309326 7.040835 38 H 10.093722 8.347122 8.552905 8.271615 8.857393 39 H 8.606911 7.280560 6.930173 7.069569 7.210354 40 H 6.829340 5.135978 4.615284 4.607069 4.786777 41 H 4.007819 3.822480 2.724038 3.860045 3.813594 42 H 5.519765 6.129056 5.434472 6.172759 6.058684 43 H 5.004205 5.073351 4.697584 5.095393 5.348913 44 H 2.722169 1.091281 2.188261 2.812214 4.222802 45 H 3.300490 1.091433 2.176446 2.731488 4.174654 46 H 6.063050 4.218965 2.781842 2.168027 1.092461 47 H 6.834318 4.707806 3.511238 2.170524 1.092955 48 H 5.862240 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607512 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227636 0.000000 21 C 4.719593 3.026080 2.501450 3.716056 1.402290 22 C 5.975422 4.403456 3.772338 2.451147 2.423317 23 C 6.322816 5.203564 4.267508 1.428890 2.798746 24 C 5.540804 4.942053 3.762362 2.451475 2.423657 25 C 4.157663 3.762237 2.485146 3.717012 1.401678 26 C 3.860751 6.240829 5.750406 10.284737 6.757690 27 C 4.868813 7.231235 6.547115 10.517683 7.363235 28 C 6.123172 8.523829 7.899754 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213552 7.959218 12.722956 9.089303 31 C 4.527307 6.851787 6.606906 11.482589 7.761154 32 H 6.761394 7.935452 7.048813 8.888705 7.142670 33 H 5.722141 7.618968 7.213461 11.283115 8.076528 34 H 2.428645 4.176597 3.161359 7.096288 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489805 1.080600 2.214996 6.603728 2.939029 37 H 4.826120 2.737996 2.728280 4.581731 2.162464 38 H 6.863318 5.066772 4.646564 2.673443 3.406810 39 H 6.183015 5.881499 4.632038 2.674446 3.407197 40 H 3.778864 4.033095 2.685433 4.591613 2.151519 41 H 4.885886 7.127896 6.267909 9.752878 6.897267 42 H 7.638074 10.050686 9.623496 13.920341 10.611524 43 H 6.514262 8.774742 8.661646 13.617507 9.866470 44 H 3.378944 5.135210 5.003153 9.874856 6.123355 45 H 2.552589 3.919500 3.531092 8.120796 4.475399 46 H 2.763941 4.792918 4.183511 8.565964 5.078975 47 H 2.689583 4.480668 4.392885 9.428869 5.578468 48 H 3.434301 5.703891 5.399615 10.234307 6.521811 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031576 9.072288 9.025014 7.915823 6.705343 27 C 8.696292 9.603546 9.356627 8.133933 7.049394 28 C 10.079076 10.986597 10.715479 9.471062 8.410969 29 C 10.840795 11.847967 11.703194 10.513513 9.372095 30 C 10.323638 11.430725 11.448786 10.353760 9.123383 31 C 8.969971 10.100857 10.180207 9.137460 7.875331 32 H 7.924004 8.372075 8.095476 7.325199 6.817608 33 H 9.097321 10.060799 10.115157 9.208451 8.151328 34 H 5.105039 5.998761 5.843250 4.725090 3.531848 35 H 6.800766 8.070046 8.397788 7.540980 6.166325 36 H 2.928437 4.248955 5.272062 5.286509 4.290297 37 H 1.085068 2.132768 3.388581 3.873996 3.403004 38 H 2.146902 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247985 9.040591 8.662396 7.387651 6.404424 42 H 11.918172 12.914335 12.740726 11.530510 10.411029 43 H 11.054347 12.213639 12.314751 11.265662 10.002664 44 H 7.090184 8.247388 8.557012 7.778487 6.542482 45 H 5.419034 6.518366 6.813485 6.092255 4.902030 46 H 6.434159 7.420865 7.299969 6.144548 4.914872 47 H 6.773732 7.929614 8.085240 7.122461 5.811290 48 H 7.826404 8.928555 8.928057 7.816285 6.534855 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444267 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623599 5.608489 6.429651 7.194224 7.206764 33 H 3.141577 3.656965 4.065549 4.061778 3.593015 34 H 3.193582 3.609196 4.993822 5.875533 5.632012 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294930 8.307421 9.594867 10.024136 9.209195 37 H 8.336240 9.142101 10.511787 11.159788 10.518202 38 H 10.051657 10.628433 12.013650 12.845599 12.382256 39 H 8.137875 8.171019 9.453962 10.588973 10.571200 40 H 5.884041 6.111573 7.450785 8.461069 8.304383 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982232 4.047947 45 H 3.459785 4.486749 5.711448 6.134564 5.430343 46 H 3.321327 3.651796 4.733611 5.439408 5.222373 47 H 4.004458 4.723487 5.636186 5.957631 5.403752 48 H 2.662977 3.187353 3.924476 4.233581 3.846563 31 32 33 34 35 31 C 0.000000 32 H 6.471040 0.000000 33 H 3.095802 4.161392 0.000000 34 H 4.431598 5.012213 4.960212 0.000000 35 H 2.828394 7.117701 4.771791 3.478052 0.000000 36 H 7.849496 8.739700 8.543095 5.218980 5.204583 37 H 9.141270 8.386744 9.278535 5.635027 6.814625 38 H 11.036402 9.131617 10.904518 7.023361 8.939202 39 H 9.432216 7.372380 9.479897 5.012370 8.078918 40 H 7.115618 6.447164 7.558607 2.743490 5.623986 41 H 3.368800 5.267295 4.217303 3.169806 4.519809 42 H 3.389592 7.975415 4.828786 6.929637 6.059533 43 H 2.135646 7.996797 4.100765 6.553033 4.571491 44 H 2.804011 5.153282 2.682096 3.640364 2.560001 45 H 4.103359 4.595572 3.788900 2.553412 3.023847 46 H 4.246709 7.401178 6.238229 2.643509 3.062083 47 H 4.425516 8.584373 6.822370 3.876357 2.513193 48 H 3.063948 7.871558 5.722850 3.740476 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305968 0.000000 38 H 4.708440 2.457144 0.000000 39 H 6.301106 4.958709 4.304702 0.000000 40 H 4.762736 4.299515 4.957833 2.473056 0.000000 41 H 8.204917 8.804692 10.087233 7.322765 5.421478 42 H 11.087157 12.242953 13.917247 11.564534 9.479878 43 H 9.721113 11.165631 13.133893 11.535402 9.225489 44 H 6.026072 7.104867 9.056913 8.291841 6.097272 45 H 4.824837 5.524836 7.339168 6.661933 4.586954 46 H 5.804352 6.869474 8.445802 6.372190 4.036759 47 H 5.371358 6.958455 8.858167 7.542259 5.155862 48 H 6.700583 8.106196 9.917870 8.081848 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562783 7.193511 6.081252 1.772697 0.000000 46 H 3.490731 6.394837 6.057777 4.762346 4.402298 47 H 4.891829 6.871885 5.983857 4.906838 4.821749 48 H 3.550199 5.130728 4.544276 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9827930354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000041 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3540 3410. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2452 1405. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000146 0.000000171 0.000000048 2 9 0.000000227 0.000000819 0.000000472 3 9 -0.000000022 0.000000754 0.000000112 4 8 0.000000013 0.000000075 -0.000000174 5 7 0.000000135 0.000000132 0.000000508 6 7 0.000000461 -0.000000483 0.000000298 7 7 0.000000440 -0.000000077 0.000000732 8 7 -0.000000092 -0.000000198 -0.000000070 9 7 -0.000000382 -0.000001689 -0.000000851 10 6 0.000000484 -0.000000374 0.000000581 11 6 0.000000553 -0.000000129 0.000000666 12 6 0.000000374 0.000000097 0.000000335 13 6 0.000000129 0.000000467 0.000000158 14 6 -0.000000041 0.000000398 -0.000000049 15 6 -0.000000243 0.000000604 -0.000000188 16 6 -0.000000132 0.000000238 -0.000000183 17 6 0.000000037 -0.000000110 -0.000000324 18 6 -0.000000230 -0.000000338 0.000000079 19 6 -0.000000366 -0.000001501 -0.000000756 20 6 -0.000000253 -0.000000540 -0.000000355 21 6 -0.000000199 -0.000000749 -0.000000641 22 6 -0.000000248 -0.000001057 -0.000000519 23 6 -0.000000385 -0.000001109 -0.000000590 24 6 -0.000000375 -0.000000923 -0.000000776 25 6 -0.000000398 -0.000000623 -0.000000440 26 6 0.000000123 0.000000518 0.000000237 27 6 0.000000103 0.000000505 0.000000050 28 6 -0.000000037 0.000000794 0.000000234 29 6 0.000000183 0.000000997 0.000000382 30 6 0.000000256 0.000001009 0.000000423 31 6 0.000000078 0.000000873 0.000000335 32 1 0.000000481 -0.000000612 0.000000529 33 1 0.000000515 0.000000309 0.000000775 34 1 -0.000000086 -0.000000127 0.000000034 35 1 0.000000010 0.000000621 0.000000142 36 1 -0.000000026 -0.000000226 -0.000000262 37 1 -0.000000073 -0.000000730 -0.000000297 38 1 -0.000000197 -0.000001241 -0.000000506 39 1 -0.000000396 -0.000001010 -0.000000706 40 1 -0.000000315 -0.000000485 -0.000000514 41 1 -0.000000055 0.000000346 -0.000000002 42 1 0.000000161 0.000001177 0.000000452 43 1 0.000000279 0.000001209 0.000000610 44 1 0.000000320 0.000000277 0.000000464 45 1 0.000000191 -0.000000025 0.000000377 46 1 -0.000000299 0.000000455 -0.000000353 47 1 -0.000000339 0.000000684 -0.000000311 48 1 -0.000000219 0.000000825 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000053 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= -2.82D-11 DEPred=-1.90D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.21706729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968048D-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 3.27871 0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 -0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 -0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 0.00000 0.00000 0.00000 0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 -0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R39 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 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 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.944881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.975530 6.693350 2 9 0 -1.999296 10.813150 2.800569 3 9 0 2.382599 9.366915 -0.039968 4 8 0 1.081471 8.427443 4.474812 5 7 0 1.112730 11.201106 5.092210 6 7 0 2.117578 10.929012 5.949306 7 7 0 2.699228 12.613270 4.557545 8 7 0 -0.488851 7.381085 6.490148 9 7 0 3.764184 4.213643 11.972959 10 6 0 3.042222 11.800587 5.588988 11 6 0 1.476784 12.202166 4.271323 12 6 0 -0.110675 10.433581 5.114464 13 6 0 -0.055620 9.193675 4.182002 14 6 0 -1.352211 8.341259 4.377538 15 6 0 -1.363540 7.116943 3.455190 16 6 0 -1.474795 7.893210 5.807157 17 6 0 -2.183721 7.277519 8.049443 18 6 0 -0.864191 7.032598 7.768890 19 6 0 2.979997 4.694085 11.262085 20 6 0 0.123378 6.438857 8.679762 21 6 0 -0.114984 6.362633 10.059541 22 6 0 0.815617 5.789152 10.909369 23 6 0 2.015264 5.284087 10.388636 24 6 0 2.268883 5.361904 9.013072 25 6 0 1.328592 5.934732 8.171805 26 6 0 0.066465 9.647614 2.732749 27 6 0 1.182923 9.292708 1.975277 28 6 0 1.296067 9.724354 0.662987 29 6 0 0.330577 10.509358 0.053112 30 6 0 -0.787958 10.870533 0.796547 31 6 0 -0.899100 10.438703 2.107759 32 1 0 3.996892 11.854818 6.094992 33 1 0 0.828065 12.596900 3.501724 34 1 0 0.904310 7.985725 5.327959 35 1 0 -2.211720 8.974569 4.140774 36 1 0 -2.733753 7.069964 8.956130 37 1 0 -1.028777 6.770037 10.479512 38 1 0 0.624094 5.737057 11.975685 39 1 0 3.197508 4.971212 8.610945 40 1 0 1.519674 5.988948 7.105921 41 1 0 1.957302 8.680202 2.419938 42 1 0 0.453411 10.828088 -0.975814 43 1 0 -1.575996 11.482672 0.371983 44 1 0 -0.940587 11.085158 4.835919 45 1 0 -0.253852 10.109008 6.146636 46 1 0 -0.481166 6.499089 3.637248 47 1 0 -2.256678 6.513196 3.635041 48 1 0 -1.363555 7.424953 2.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912919 0.000000 3 F 8.709836 5.418602 0.000000 4 O 4.636074 4.240968 4.791532 0.000000 5 N 5.439571 3.884177 5.596077 2.841718 0.000000 6 N 5.924577 5.184266 6.195304 3.083099 1.348469 7 N 7.625231 5.329496 5.637039 4.488333 2.190217 8 N 2.553774 5.260561 7.404807 2.760861 4.371710 9 N 9.343262 12.684791 13.144406 9.009732 10.158718 10 C 7.206052 5.845273 6.167902 4.057590 2.080651 11 C 6.591856 4.021892 5.238930 3.800818 1.344810 12 C 4.083774 3.010826 5.824291 2.419702 1.444406 13 C 4.031166 2.882522 4.878520 1.402078 2.494653 14 C 2.845187 3.002631 5.874959 2.437150 3.842579 15 C 3.712790 3.807186 5.595718 2.955523 5.048973 16 C 1.735020 4.223828 7.158223 2.931730 4.260118 17 C 1.713265 6.331301 9.521314 4.976122 5.916616 18 C 2.540814 6.345490 8.773194 4.072117 5.333787 19 C 8.183772 11.568646 12.244535 7.975553 9.159442 20 C 3.979953 7.629226 9.471605 4.749107 6.043870 21 C 4.695788 8.720688 10.828837 6.073232 7.042192 22 C 6.069737 9.945699 11.625137 6.959511 7.950903 23 C 6.759702 10.211071 11.205365 6.762098 7.992359 24 C 6.292598 9.302076 9.900030 5.603863 7.127842 25 C 4.977783 7.982730 8.962368 4.465696 6.104522 26 C 5.259929 2.372855 3.623704 2.356658 3.012485 27 C 6.418207 3.622067 2.346475 2.647007 3.655431 28 C 7.587695 4.076046 1.342558 4.032126 4.672518 29 C 7.833790 3.615124 2.350454 4.944658 5.146143 30 C 6.920197 2.342378 3.607361 4.795110 4.708992 31 C 5.599937 1.353007 4.065834 3.683852 3.679085 32 H 7.991433 6.920445 6.814202 4.782422 3.122707 33 H 6.776756 3.415751 5.039144 4.288996 2.135163 34 H 4.102363 4.776291 5.736520 0.976914 3.230741 35 H 2.842511 2.285094 6.224171 3.355001 4.112744 36 H 2.448123 7.241671 10.601077 6.039942 6.840442 37 H 4.419719 8.732402 11.359610 6.576973 7.296811 38 H 6.766781 10.808869 12.674547 7.981884 8.802092 39 H 7.118225 9.741431 9.737791 5.790574 7.452474 40 H 4.921525 7.361530 7.951040 3.614003 5.602430 41 H 6.555861 4.510989 2.589129 2.247994 3.769522 42 H 8.867519 4.503007 2.594725 5.988896 6.115126 43 H 7.361161 2.554501 4.507395 5.764526 5.439584 44 H 4.149053 2.310303 6.145746 3.358953 2.072496 45 H 3.492326 3.839083 6.765771 2.721350 2.042557 46 H 4.205335 4.649287 5.472430 2.619522 5.173623 47 H 3.462975 4.387732 6.570562 3.938628 5.954221 48 H 4.608687 3.469746 4.877633 3.355597 5.253858 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424528 0.000000 9 N 9.170162 11.255054 7.627726 0.000000 10 C 1.320773 1.357194 5.728225 9.941732 0.000000 11 C 2.201628 1.321097 5.659481 11.329779 2.085210 12 C 2.430540 3.599550 3.369458 10.036987 3.469098 13 C 3.295079 4.407249 2.966599 10.004531 4.286283 14 C 4.605036 5.890386 2.475974 10.045155 5.722378 15 C 5.733295 6.923214 3.169515 10.357369 6.774980 16 C 4.705469 6.423626 1.304160 8.888376 5.976507 17 C 6.020394 8.031612 2.305366 7.756216 7.336380 18 C 5.232959 7.358980 1.377499 6.858758 6.538024 19 C 8.236729 10.379942 6.482613 1.162374 9.093420 20 C 5.620828 7.858184 2.461103 5.390008 6.842564 21 C 6.536832 8.789892 3.730628 4.829831 7.715253 22 C 7.260543 9.511165 4.874978 3.508204 8.330761 23 C 7.182150 9.390759 5.085882 2.591265 8.158188 24 C 6.356276 8.521692 4.248215 3.509325 7.333420 25 C 5.523118 7.716501 2.867578 4.831462 6.634435 26 C 4.024337 4.365369 4.423073 11.339429 4.652798 27 C 4.398179 4.471401 5.180076 11.507104 4.775495 28 C 5.483727 5.047998 6.529368 12.820882 5.623637 29 C 6.175321 5.506984 7.203679 13.910731 6.298112 30 C 5.915782 5.416890 6.684519 13.782175 6.205060 31 C 4.908995 4.866021 5.359353 12.562633 5.432100 32 H 2.100039 2.150098 6.347623 9.643247 1.081838 33 H 3.230380 2.148552 6.153834 12.274429 3.145358 34 H 3.243613 5.022892 1.912373 8.158646 4.380865 35 H 5.082662 6.126276 3.320696 10.941707 6.139024 36 H 6.889750 8.921495 3.349247 7.712523 8.190136 37 H 6.907922 9.116529 4.071846 5.633649 8.111517 38 H 8.093462 10.325565 5.833746 3.490123 9.132560 39 H 6.614072 8.664836 4.888201 3.492588 7.469718 40 H 5.108764 7.194944 2.520197 5.646024 6.196320 41 H 4.187992 4.537494 4.923208 10.699308 4.577853 42 H 7.122986 6.232867 8.277094 14.912506 7.123505 43 H 6.712345 6.088902 7.445593 14.694862 6.974680 44 H 3.258280 3.957382 4.081751 10.967677 4.116033 45 H 2.516947 4.185358 2.759490 9.211188 3.746534 46 H 5.632344 6.953062 2.986137 9.629659 6.658035 47 H 6.632448 7.913464 3.468441 10.538482 7.736456 48 H 6.078358 6.931866 4.176266 11.318950 6.977371 11 12 13 14 15 11 C 0.000000 12 C 2.521668 0.000000 13 C 3.377463 1.552380 0.000000 14 C 4.787599 2.542102 1.563969 0.000000 15 C 5.881583 3.914454 2.559635 1.532907 0.000000 16 C 5.444053 2.965490 2.519206 1.503191 2.479257 17 C 7.205945 4.782504 4.812232 3.912268 4.669651 18 C 6.666151 4.379548 4.264951 3.667700 4.343325 19 C 10.368302 8.960319 8.921260 8.914421 9.256575 20 C 7.381177 5.359473 5.277396 4.930074 5.474201 21 C 8.374803 6.405186 6.524093 6.142544 6.763529 22 C 9.253516 7.483960 7.589948 7.340133 7.878867 23 C 9.250475 7.671622 7.622056 7.537870 7.927695 24 C 8.360670 6.825199 6.589767 6.593713 6.867657 25 C 7.383526 5.626585 5.334349 5.232068 5.558026 26 C 3.298780 2.514297 1.523581 2.534667 2.995184 27 C 3.717947 3.581827 2.532475 3.619809 3.661771 28 C 4.380902 4.722031 3.806855 4.766993 4.654944 29 C 4.687505 5.081115 4.350621 5.121825 5.094374 30 C 4.356188 4.392499 3.848308 4.420306 4.635635 31 C 3.665466 3.108362 2.562037 3.123536 3.614604 32 H 3.130073 4.455722 5.211915 6.626285 7.625631 33 H 1.081173 2.856941 3.581287 4.861187 5.902138 34 H 4.384357 2.658528 1.921933 2.474185 3.066788 35 H 4.903009 2.737001 2.167597 1.093569 2.154114 36 H 8.124995 5.740457 5.871529 4.948571 5.669219 37 H 8.621339 6.561113 6.817602 6.309314 7.040847 38 H 10.093657 8.347070 8.552878 8.271608 8.857405 39 H 8.606968 7.280585 6.930193 7.069576 7.210349 40 H 6.829412 5.136020 4.615315 4.607078 4.786767 41 H 4.007838 3.822479 2.724037 3.860047 3.813596 42 H 5.519768 6.129056 5.434472 6.172761 6.058689 43 H 5.004198 5.073351 4.697584 5.095393 5.348916 44 H 2.722161 1.091281 2.188260 2.812211 4.222799 45 H 3.300487 1.091433 2.176446 2.731490 4.174655 46 H 6.063062 4.218964 2.781842 2.168026 1.092461 47 H 6.834323 4.707806 3.511238 2.170524 1.092955 48 H 5.862247 4.237131 2.826765 2.173421 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735362 6.607510 5.696388 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719589 3.026084 2.501449 3.716057 1.402290 22 C 5.975418 4.403458 3.772337 2.451147 2.423316 23 C 6.322814 5.203563 4.267507 1.428891 2.798745 24 C 5.540806 4.942048 3.762360 2.451475 2.423657 25 C 4.157665 3.762232 2.485145 3.717012 1.401678 26 C 3.860751 6.240827 5.750404 10.284732 6.757686 27 C 4.868815 7.231236 6.547115 10.517681 7.363234 28 C 6.123173 8.523829 7.899755 11.852432 8.742904 29 C 6.573632 8.983751 8.546845 12.902632 9.541017 30 C 5.868765 8.213550 7.959216 12.722951 9.089299 31 C 4.527306 6.851784 6.606903 11.482583 7.761150 32 H 6.761401 7.935460 7.048820 8.888703 7.142673 33 H 5.722140 7.618951 7.213452 11.283107 8.076519 34 H 2.428648 4.176598 3.161359 7.096283 3.773227 35 H 2.118779 4.261273 4.330162 9.797425 5.699555 36 H 3.489806 1.080600 2.214995 6.603725 2.939027 37 H 4.826112 2.738005 2.728279 4.581732 2.162463 38 H 6.863314 5.066777 4.646563 2.673443 3.406810 39 H 6.183019 5.881494 4.632037 2.674445 3.407197 40 H 3.778869 4.033086 2.685432 4.591614 2.151519 41 H 4.885888 7.127898 6.267911 9.752877 6.897268 42 H 7.638075 10.050685 9.623496 13.920339 10.611523 43 H 6.514261 8.774739 8.661643 13.617501 9.866466 44 H 3.378937 5.135196 5.003139 9.874838 6.123338 45 H 2.552589 3.919490 3.531079 8.120776 4.475381 46 H 2.763942 4.792923 4.183515 8.565970 5.078981 47 H 2.689585 4.480676 4.392893 9.428878 5.578477 48 H 3.434301 5.703895 5.399618 10.234310 6.521815 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410294 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031557 9.072270 9.025009 7.915833 6.705355 27 C 8.696276 9.603532 9.356625 8.133946 7.049410 28 C 10.079061 10.986583 10.715478 9.471076 8.410984 29 C 10.840778 11.847951 11.703191 10.513525 9.372109 30 C 10.323618 11.430707 11.448781 10.353770 9.123395 31 C 8.969950 10.100838 10.180201 9.137469 7.875342 32 H 7.923968 8.372039 8.095476 7.325240 6.817653 33 H 9.097273 10.060755 10.115148 9.208479 8.151360 34 H 5.105023 5.998745 5.843245 4.725099 3.531862 35 H 6.800757 8.070039 8.397786 7.540983 6.166330 36 H 2.928444 4.248959 5.272058 5.286500 4.290287 37 H 1.085068 2.132769 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247971 9.040579 8.662396 7.387666 6.404441 42 H 11.918155 12.914320 12.740724 11.530523 10.411043 43 H 11.054327 12.213620 12.314745 11.265670 10.002675 44 H 7.090140 8.247347 8.556994 7.778493 6.542492 45 H 5.418988 6.518324 6.813465 6.092261 4.902042 46 H 6.434171 7.420877 7.299975 6.144546 4.914869 47 H 6.773752 7.929634 8.085248 7.122457 5.811283 48 H 7.826410 8.928562 8.928061 7.816285 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386083 0.000000 29 C 2.827156 2.429291 1.385766 0.000000 30 C 2.444268 2.786271 2.382167 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623583 5.608465 6.429620 7.194195 7.206741 33 H 3.141600 3.657000 4.065585 4.061804 3.593028 34 H 3.193583 3.609197 4.993823 5.875534 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099467 36 H 7.294928 8.307421 9.594867 10.024135 9.209193 37 H 8.336207 9.142073 10.511759 11.159758 10.518169 38 H 10.051631 10.628410 12.013627 12.845574 12.382229 39 H 8.137896 8.171044 9.453988 10.588997 10.571222 40 H 5.884071 6.111607 7.450816 8.461098 8.304410 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047948 45 H 3.459786 4.486748 5.711447 6.134564 5.430344 46 H 3.321329 3.651800 4.733617 5.439414 5.222377 47 H 4.004459 4.723489 5.636190 5.957635 5.403755 48 H 2.662978 3.187354 3.924479 4.233585 3.846567 31 32 33 34 35 31 C 0.000000 32 H 6.471023 0.000000 33 H 3.095812 4.161392 0.000000 34 H 4.431599 5.012213 4.960230 0.000000 35 H 2.828394 7.117700 4.771788 3.478054 0.000000 36 H 7.849493 8.739710 8.543074 5.218980 5.204584 37 H 9.141235 8.386678 9.278455 5.635001 6.814611 38 H 11.036374 9.131557 10.904452 7.023340 8.939192 39 H 9.432236 7.372453 9.479953 5.012389 8.078925 40 H 7.115645 6.447249 7.558676 2.743527 5.623996 41 H 3.368800 5.267270 4.217341 3.169807 4.519809 42 H 3.389592 7.975383 4.828811 6.929639 6.059533 43 H 2.135645 7.996775 4.100768 6.553034 4.571490 44 H 2.804012 5.153284 2.682083 3.640362 2.559998 45 H 4.103361 4.595578 3.788893 2.553410 3.023852 46 H 4.246712 7.401172 6.238249 2.643508 3.062083 47 H 4.425518 8.584370 6.822380 3.876359 2.513193 48 H 3.063951 7.871546 5.722867 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305991 0.000000 38 H 4.708449 2.457145 0.000000 39 H 6.301093 4.958710 4.304702 0.000000 40 H 4.762721 4.299514 4.957834 2.473057 0.000000 41 H 8.204918 8.804666 10.087213 7.322792 5.421513 42 H 11.087156 12.242924 13.917222 11.564559 9.479907 43 H 9.721110 11.165596 13.133865 11.535422 9.225514 44 H 6.026057 7.104801 9.056858 8.291863 6.097307 45 H 4.824827 5.524767 7.339112 6.661956 4.586994 46 H 5.804357 6.869489 8.445817 6.372183 4.036744 47 H 5.371367 6.958484 8.858193 7.542247 5.155839 48 H 6.700588 8.106203 9.917879 8.081845 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522605 0.000000 44 H 4.474209 5.982103 4.526421 0.000000 45 H 4.562782 7.193511 6.081254 1.772697 0.000000 46 H 3.490735 6.394843 6.057781 4.762343 4.402297 47 H 4.891831 6.871889 5.983859 4.906836 4.821751 48 H 3.550200 5.130732 4.544280 4.413261 4.735226 46 47 48 46 H 0.000000 47 H 1.775569 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724301 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9830847743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3148 1517. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 0.000000067 0.000000232 0.000000001 2 9 0.000000237 0.000000822 0.000000514 3 9 -0.000000034 0.000000743 0.000000128 4 8 -0.000000063 0.000000076 0.000000069 5 7 0.000000517 -0.000000230 0.000000432 6 7 0.000000251 -0.000000224 0.000000547 7 7 0.000000613 -0.000000292 0.000000742 8 7 0.000000023 -0.000000052 -0.000000212 9 7 -0.000000464 -0.000001692 -0.000000899 10 6 0.000000451 -0.000000337 0.000000437 11 6 0.000000454 0.000000307 0.000000654 12 6 0.000000143 0.000000166 0.000000379 13 6 0.000000035 0.000000099 0.000000152 14 6 -0.000000014 0.000000460 -0.000000021 15 6 -0.000000247 0.000000606 -0.000000255 16 6 -0.000000176 0.000000200 -0.000000051 17 6 -0.000000209 -0.000000161 -0.000000068 18 6 -0.000000236 -0.000000195 -0.000000447 19 6 -0.000000407 -0.000001388 -0.000000804 20 6 -0.000000168 -0.000000600 -0.000000390 21 6 -0.000000180 -0.000000822 -0.000000222 22 6 -0.000000308 -0.000001072 -0.000000510 23 6 -0.000000251 -0.000001199 -0.000000671 24 6 -0.000000289 -0.000000943 -0.000000553 25 6 -0.000000247 -0.000000634 -0.000000566 26 6 0.000000048 0.000000567 0.000000218 27 6 -0.000000002 0.000000550 0.000000144 28 6 0.000000109 0.000000761 0.000000138 29 6 0.000000115 0.000001001 0.000000395 30 6 0.000000208 0.000001027 0.000000467 31 6 0.000000255 0.000000751 0.000000389 32 1 0.000000439 -0.000000640 0.000000530 33 1 0.000000493 0.000000289 0.000000722 34 1 -0.000000094 0.000000027 -0.000000252 35 1 0.000000026 0.000000594 0.000000149 36 1 -0.000000158 -0.000000219 -0.000000215 37 1 -0.000000130 -0.000000770 -0.000000293 38 1 -0.000000237 -0.000001259 -0.000000535 39 1 -0.000000417 -0.000000972 -0.000000754 40 1 -0.000000295 -0.000000472 -0.000000497 41 1 -0.000000045 0.000000337 -0.000000005 42 1 0.000000160 0.000001188 0.000000420 43 1 0.000000289 0.000001210 0.000000593 44 1 0.000000338 0.000000308 0.000000540 45 1 0.000000258 -0.000000090 0.000000284 46 1 -0.000000323 0.000000445 -0.000000352 47 1 -0.000000306 0.000000708 -0.000000306 48 1 -0.000000226 0.000000790 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001692 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 Search for a local minimum. Step number 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= 6.82D-12 DEPred=-1.94D-11 R=-3.51D-01 Trust test=-3.51D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.04580585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 -0.00000 -0.00000 3.27871 R2 3.23760 -0.00000 0.00000 -0.00000 -0.00000 3.23760 R3 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 -0.00000 0.00000 -0.00000 -0.00000 2.53707 R5 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.54824 -0.00000 0.00000 -0.00000 -0.00000 2.54824 R8 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R9 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R10 2.49590 0.00000 0.00000 0.00000 0.00000 2.49590 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49651 0.00000 0.00000 0.00000 0.00000 2.49651 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.60310 0.00000 0.00000 0.00000 0.00000 2.60310 R15 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04312 0.00000 0.00000 -0.00000 -0.00000 2.04312 R18 2.93357 0.00000 0.00000 0.00000 0.00000 2.93357 R19 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.95547 -0.00000 0.00000 -0.00000 -0.00000 2.95547 R22 2.87915 -0.00000 0.00000 -0.00000 -0.00000 2.87915 R23 2.89677 0.00000 0.00000 0.00000 0.00000 2.89678 R24 2.84062 0.00000 0.00000 0.00000 0.00000 2.84062 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77572 0.00000 0.00000 0.00000 0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R34 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R37 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R40 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R44 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R45 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56473 0.00000 0.00000 0.00000 0.00000 1.56473 A2 1.85710 -0.00000 0.00000 -0.00000 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-0.00000 0.01459 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D106 3.12631 0.00000 0.00000 0.00000 0.00000 3.12631 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D112 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D113 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D116 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D124 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.259479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813151 2.800567 3 9 0 2.382594 9.366903 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112732 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949314 7 7 0 2.699239 12.613264 4.557537 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764182 4.213631 11.972956 10 6 0 3.042222 11.800592 5.588992 11 6 0 1.476796 12.202161 4.271311 12 6 0 -0.110675 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341264 4.377542 15 6 0 -1.363542 7.116946 3.455196 16 6 0 -1.474793 7.893218 5.807161 17 6 0 -2.183719 7.277525 8.049447 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979996 4.694076 11.262083 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114994 6.362607 10.059540 22 6 0 0.815606 5.789122 10.909367 23 6 0 2.015264 5.284082 10.388635 24 6 0 2.268894 5.361925 9.013075 25 6 0 1.328603 5.934756 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724346 0.662984 29 6 0 0.330573 10.509349 0.053107 30 6 0 -0.787960 10.870527 0.796543 31 6 0 -0.899101 10.438701 2.107756 32 1 0 3.996888 11.854826 6.095003 33 1 0 0.828083 12.596887 3.501702 34 1 0 0.904309 7.985732 5.327961 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733753 7.069972 8.956134 37 1 0 -1.028797 6.769990 10.479511 38 1 0 0.624073 5.737006 11.975680 39 1 0 3.197528 4.971252 8.610949 40 1 0 1.519695 5.988992 7.105928 41 1 0 1.957300 8.680199 2.419937 42 1 0 0.453406 10.828075 -0.975820 43 1 0 -1.575999 11.482666 0.371977 44 1 0 -0.940586 11.085166 4.835913 45 1 0 -0.253853 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635050 48 1 0 -1.363559 7.424954 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884179 5.596079 2.841715 0.000000 6 N 5.924571 5.184269 6.195321 3.083105 1.348469 7 N 7.625231 5.329501 5.637038 4.488325 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684797 13.144407 9.009736 10.158729 10 C 7.206047 5.845277 6.167915 4.057589 2.080651 11 C 6.591859 4.021897 5.238923 3.800808 1.344810 12 C 4.083775 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712788 3.807185 5.595716 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521314 4.976123 5.916620 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568652 12.244535 7.975557 9.159452 20 C 3.979954 7.629230 9.471604 4.749109 6.043876 21 C 4.695788 8.720701 10.828844 6.073242 7.042218 22 C 6.069737 9.945712 11.625144 6.959520 7.950928 23 C 6.759702 10.211077 11.205365 6.762101 7.992368 24 C 6.292599 9.302074 9.900022 5.603858 7.127833 25 C 4.977784 7.982725 8.962359 4.465688 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920198 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991427 6.920450 6.814222 4.782424 3.122707 33 H 6.776763 3.415755 5.039121 4.288981 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039943 6.840445 37 H 4.419718 8.732423 11.359624 6.576989 7.296851 38 H 6.766780 10.808886 12.674558 7.981897 8.802127 39 H 7.118227 9.741423 9.737777 5.790562 7.452453 40 H 4.921527 7.361518 7.951023 3.613984 5.602399 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839081 6.765772 2.721350 2.042556 46 H 4.205334 4.649286 5.472428 2.619524 5.173623 47 H 3.462972 4.387731 6.570560 3.938629 5.954220 48 H 4.608686 3.469745 4.877632 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170174 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329787 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295084 4.407247 2.966601 10.004536 4.286285 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733299 6.923211 3.169514 10.357365 6.774982 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020391 8.031614 2.305366 7.756217 7.336378 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236739 10.379947 6.482613 1.162374 9.093427 20 C 5.620833 7.858187 2.461103 5.390009 6.842566 21 C 6.536855 8.789918 3.730631 4.829831 7.715277 22 C 7.260566 9.511189 4.874980 3.508204 8.330784 23 C 7.182159 9.390764 5.085883 2.591265 8.158194 24 C 6.356267 8.521675 4.248214 3.509325 7.333404 25 C 5.523103 7.716481 2.867576 4.831462 6.634415 26 C 4.024346 4.365369 4.423074 11.339433 4.652805 27 C 4.398192 4.471399 5.180075 11.507106 4.775505 28 C 5.483741 5.047999 6.529368 12.820884 5.623649 29 C 6.175334 5.506988 7.203679 13.910734 6.298124 30 C 5.915792 5.416896 6.684520 13.782179 6.205070 31 C 4.909002 4.866025 5.359354 12.562638 5.432107 32 H 2.100039 2.150098 6.347620 9.643254 1.081838 33 H 3.230380 2.148553 6.153833 12.274437 3.145358 34 H 3.243617 5.022885 1.912373 8.158650 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889746 8.921499 3.349247 7.712525 8.190134 37 H 6.907958 9.116572 4.071851 5.633648 8.111555 38 H 8.093496 10.325603 5.833749 3.490123 9.132596 39 H 6.614050 8.664802 4.888199 3.492589 7.469687 40 H 5.108731 7.194901 2.520193 5.646024 6.196280 41 H 4.188007 4.537489 4.923207 10.699309 4.577862 42 H 7.123000 6.232872 8.277093 14.912508 7.123519 43 H 6.712353 6.088910 7.445594 14.694867 6.974689 44 H 3.258277 3.957385 4.081757 10.967690 4.116032 45 H 2.516943 4.185358 2.759494 9.211201 3.746531 46 H 5.632350 6.953057 2.986136 9.629655 6.658037 47 H 6.632450 7.913462 3.468439 10.538475 7.736457 48 H 6.078365 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666155 4.379555 4.264953 3.667700 4.343322 19 C 10.368310 8.960330 8.921264 8.914422 9.256571 20 C 7.381183 5.359482 5.277400 4.930074 5.474198 21 C 8.374830 6.405210 6.524105 6.142548 6.763524 22 C 9.253541 7.483983 7.589959 7.340136 7.878862 23 C 9.250482 7.671633 7.622061 7.537871 7.927691 24 C 8.360656 6.825197 6.589763 6.593712 6.867656 25 C 7.383510 5.626579 5.334344 5.232066 5.558027 26 C 3.298776 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861183 5.902130 34 H 4.384349 2.658529 1.921932 2.474184 3.066788 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125002 5.740462 5.871530 4.948571 5.669216 37 H 8.621382 6.561148 6.817622 6.309321 7.040840 38 H 10.093694 8.347100 8.552894 8.271612 8.857397 39 H 8.606940 7.280574 6.930183 7.069572 7.210350 40 H 6.829375 5.135999 4.615299 4.607073 4.786771 41 H 4.007828 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063055 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707805 3.511238 2.170524 1.092955 48 H 5.862243 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757689 27 C 4.868814 7.231236 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089301 31 C 4.527306 6.851786 6.606905 11.482588 7.761153 32 H 6.761397 7.935455 7.048817 8.888708 7.142673 33 H 5.722140 7.618960 7.213458 11.283115 8.076525 34 H 2.428646 4.176598 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826117 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673443 3.406810 39 H 6.183017 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033091 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661645 13.617506 9.866469 44 H 3.378940 5.135203 5.003147 9.874850 6.123348 45 H 2.552589 3.919495 3.531086 8.120789 4.475392 46 H 2.763942 4.792920 4.183512 8.565965 5.078977 47 H 2.689584 4.480671 4.392888 9.428872 5.578471 48 H 3.434301 5.703893 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031568 9.072280 9.025012 7.915829 6.705349 27 C 8.696285 9.603540 9.356626 8.133940 7.049402 28 C 10.079069 10.986591 10.715479 9.471069 8.410976 29 C 10.840788 11.847960 11.703193 10.513519 9.372102 30 C 10.323630 11.430717 11.448784 10.353765 9.123389 31 C 8.969962 10.100849 10.180205 9.137465 7.875337 32 H 7.923989 8.372062 8.095480 7.325222 6.817632 33 H 9.097301 10.060781 10.115155 9.208466 8.151344 34 H 5.105032 5.998754 5.843249 4.725095 3.531856 35 H 6.800762 8.070043 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662397 7.387658 6.404432 42 H 11.918165 12.914329 12.740726 11.530517 10.411036 43 H 11.054339 12.213631 12.314749 11.265666 10.002670 44 H 7.090165 8.247371 8.557006 7.778492 6.542488 45 H 5.419014 6.518349 6.813478 6.092260 4.902037 46 H 6.434163 7.420869 7.299970 6.144545 4.914869 47 H 6.773740 7.929622 8.085242 7.122457 5.811285 48 H 7.826407 8.928558 8.928058 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608479 6.429637 7.194211 7.206753 33 H 3.141587 3.656981 4.065564 4.061789 3.593021 34 H 3.193582 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307422 9.594867 10.024136 9.209194 37 H 8.336226 9.142089 10.511775 11.159775 10.518188 38 H 10.051646 10.628423 12.013640 12.845588 12.382244 39 H 8.137885 8.171031 9.453974 10.588985 10.571211 40 H 5.884055 6.111589 7.450800 8.461083 8.304396 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222375 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187354 3.924478 4.233583 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960220 0.000000 35 H 2.828394 7.117700 4.771790 3.478052 0.000000 36 H 7.849494 8.739704 8.543085 5.218980 5.204583 37 H 9.141255 8.386714 9.278500 5.635015 6.814619 38 H 11.036390 9.131592 10.904490 7.023352 8.939198 39 H 9.432226 7.372419 9.479925 5.012380 8.078922 40 H 7.115631 6.447207 7.558641 2.743509 5.623990 41 H 3.368800 5.267284 4.217320 3.169807 4.519809 42 H 3.389592 7.975401 4.828797 6.929638 6.059533 43 H 2.135646 7.996787 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682091 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023849 46 H 4.246710 7.401176 6.238238 2.643508 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063950 7.871553 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305979 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804680 10.087224 7.322778 5.421495 42 H 11.087157 12.242940 13.917236 11.564546 9.479892 43 H 9.721112 11.165616 13.133881 11.535412 9.225501 44 H 6.026065 7.104838 9.056889 8.291853 6.097290 45 H 4.824832 5.524806 7.339144 6.661946 4.586974 46 H 5.804354 6.869480 8.445808 6.372185 4.036750 47 H 5.371362 6.958468 8.858178 7.542251 5.155850 48 H 6.700585 8.106199 9.917873 8.081845 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394840 6.057779 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550200 5.130731 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9828573123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-80496.chk" B after Tr= -0.000025 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2631. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2631. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 725. Error on total polarization charges = 0.00973 SCF Done: E(RPBE1PBE) = -1793.74949946 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 -0.000000067 0.000000205 -0.000000019 2 9 0.000000252 0.000000814 0.000000475 3 9 -0.000000013 0.000000749 0.000000105 4 8 -0.000000013 0.000000091 -0.000000099 5 7 0.000000251 0.000000072 0.000000493 6 7 0.000000393 -0.000000431 0.000000338 7 7 0.000000484 -0.000000113 0.000000736 8 7 -0.000000129 -0.000000145 -0.000000178 9 7 -0.000000371 -0.000001710 -0.000000834 10 6 0.000000483 -0.000000368 0.000000555 11 6 0.000000506 -0.000000043 0.000000654 12 6 0.000000296 0.000000122 0.000000350 13 6 0.000000075 0.000000384 0.000000122 14 6 -0.000000048 0.000000417 -0.000000006 15 6 -0.000000239 0.000000604 -0.000000192 16 6 -0.000000152 0.000000206 -0.000000115 17 6 -0.000000053 -0.000000127 -0.000000267 18 6 -0.000000158 -0.000000283 -0.000000083 19 6 -0.000000586 -0.000001341 -0.000000953 20 6 -0.000000210 -0.000000556 -0.000000381 21 6 -0.000000181 -0.000000782 -0.000000456 22 6 -0.000000103 -0.000001124 -0.000000563 23 6 -0.000000283 -0.000001172 -0.000000563 24 6 -0.000000391 -0.000000946 -0.000000550 25 6 -0.000000298 -0.000000663 -0.000000474 26 6 0.000000099 0.000000533 0.000000226 27 6 0.000000054 0.000000520 0.000000098 28 6 0.000000014 0.000000772 0.000000221 29 6 0.000000165 0.000001007 0.000000372 30 6 0.000000224 0.000001019 0.000000452 31 6 0.000000130 0.000000821 0.000000370 32 1 0.000000487 -0.000000620 0.000000536 33 1 0.000000516 0.000000302 0.000000775 34 1 -0.000000062 -0.000000112 -0.000000026 35 1 0.000000026 0.000000599 0.000000145 36 1 -0.000000087 -0.000000234 -0.000000199 37 1 -0.000000113 -0.000000721 -0.000000296 38 1 -0.000000222 -0.000001226 -0.000000541 39 1 -0.000000439 -0.000000986 -0.000000732 40 1 -0.000000322 -0.000000481 -0.000000517 41 1 -0.000000056 0.000000345 -0.000000008 42 1 0.000000162 0.000001183 0.000000435 43 1 0.000000281 0.000001211 0.000000602 44 1 0.000000331 0.000000281 0.000000496 45 1 0.000000227 -0.000000035 0.000000329 46 1 -0.000000317 0.000000455 -0.000000359 47 1 -0.000000325 0.000000691 -0.000000315 48 1 -0.000000221 0.000000816 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001710 RMS 0.000000509 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 0.000000039 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -1.46D-11 DEPred=-6.26D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00315 0.00337 0.00420 0.00759 Eigenvalues --- 0.00948 0.00961 0.01111 0.01425 0.01650 Eigenvalues --- 0.01807 0.01921 0.02054 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02268 0.02282 0.02295 0.02408 Eigenvalues --- 0.02462 0.02500 0.03180 0.04568 0.04748 Eigenvalues --- 0.04882 0.05054 0.05488 0.05540 0.05596 Eigenvalues --- 0.05776 0.05971 0.06690 0.06726 0.07320 Eigenvalues --- 0.07428 0.08515 0.08637 0.09826 0.12758 Eigenvalues --- 0.14964 0.15483 0.15789 0.15912 0.15955 Eigenvalues --- 0.15969 0.16001 0.16001 0.16006 0.16016 Eigenvalues --- 0.16026 0.16054 0.16162 0.16958 0.18355 Eigenvalues --- 0.19005 0.19422 0.20731 0.21929 0.22179 Eigenvalues --- 0.22234 0.22938 0.23099 0.23521 0.23871 Eigenvalues --- 0.24341 0.24581 0.24847 0.24923 0.25042 Eigenvalues --- 0.25159 0.25364 0.25757 0.26361 0.26861 Eigenvalues --- 0.27553 0.28902 0.29564 0.29972 0.30755 Eigenvalues --- 0.32565 0.33380 0.34458 0.34507 0.34536 Eigenvalues --- 0.34669 0.34700 0.34799 0.35275 0.35361 Eigenvalues --- 0.35419 0.35443 0.35488 0.35495 0.35555 Eigenvalues --- 0.35671 0.35971 0.36014 0.36445 0.36921 Eigenvalues --- 0.39861 0.40846 0.41194 0.42105 0.42450 Eigenvalues --- 0.42983 0.44409 0.45505 0.45844 0.46739 Eigenvalues --- 0.46838 0.46982 0.47475 0.47723 0.48001 Eigenvalues --- 0.48087 0.48568 0.49105 0.51162 0.51703 Eigenvalues --- 0.52577 0.53982 0.54362 0.56651 0.59634 Eigenvalues --- 0.62883 0.67932 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.33602706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01968050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 -0.00000 0.00000 0.00000 0.00000 3.27871 R2 3.23760 0.00000 0.00000 0.00000 0.00000 3.23760 R3 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R4 2.53707 0.00000 0.00000 0.00000 0.00000 2.53707 R5 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.54824 0.00000 0.00000 0.00000 0.00000 2.54824 R8 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R9 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R10 2.49590 0.00000 0.00000 -0.00000 -0.00000 2.49590 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49651 -0.00000 0.00000 -0.00000 -0.00000 2.49651 R13 2.46451 0.00000 0.00000 -0.00000 -0.00000 2.46451 R14 2.60310 0.00000 0.00000 -0.00000 -0.00000 2.60310 R15 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.93357 -0.00000 0.00000 -0.00000 -0.00000 2.93357 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.95547 0.00000 0.00000 0.00000 0.00000 2.95547 R22 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R23 2.89678 -0.00000 0.00000 -0.00000 -0.00000 2.89677 R24 2.84062 0.00000 0.00000 -0.00000 -0.00000 2.84062 R25 2.06655 0.00000 0.00000 -0.00000 -0.00000 2.06655 R26 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77572 -0.00000 0.00000 -0.00000 -0.00000 2.77572 R32 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R33 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R34 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R37 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R38 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R39 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R40 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R44 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R45 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R48 2.62819 -0.00000 0.00000 -0.00000 -0.00000 2.62819 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56473 -0.00000 0.00000 -0.00000 -0.00000 1.56473 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A4 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A5 2.25783 -0.00000 0.00000 -0.00000 -0.00000 2.25783 A6 1.78762 -0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78459 0.00000 0.00000 -0.00000 -0.00000 1.78459 A8 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A9 2.01036 -0.00000 0.00000 0.00000 0.00000 2.01036 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A12 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A13 2.14581 -0.00000 0.00000 -0.00000 -0.00000 2.14581 A14 2.20908 -0.00000 0.00000 -0.00000 -0.00000 2.20908 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A17 1.85845 -0.00000 0.00000 0.00000 0.00000 1.85845 A18 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A19 1.91259 -0.00000 0.00000 0.00000 0.00000 1.91259 A20 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A21 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87181 -0.00000 0.00000 -0.00000 -0.00000 1.87181 A24 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A25 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A26 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A27 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A28 1.92727 -0.00000 0.00000 -0.00000 -0.00000 1.92727 A29 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A31 1.90335 -0.00000 0.00000 0.00000 0.00000 1.90335 A32 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A33 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A34 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A35 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A36 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A37 1.89581 0.00000 0.00000 -0.00000 -0.00000 1.89581 A38 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.98242 -0.00000 0.00000 -0.00000 -0.00000 1.98242 A40 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A41 2.15731 0.00000 0.00000 -0.00000 -0.00000 2.15731 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A44 2.24881 -0.00000 0.00000 -0.00000 -0.00000 2.24881 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08832 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A49 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A50 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A51 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A52 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07599 A54 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A55 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A62 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A64 2.08267 -0.00000 0.00000 -0.00000 -0.00000 2.08267 A65 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A66 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A67 2.14038 0.00000 0.00000 0.00000 0.00000 2.14038 A68 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A69 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A70 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A71 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A72 2.07016 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A73 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A77 2.12010 -0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A80 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08100 A81 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A82 2.05302 0.00000 0.00000 -0.00000 -0.00000 2.05302 A83 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14229 -0.00000 0.00000 -0.00000 -0.00000 3.14229 D1 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D2 3.11761 0.00000 0.00000 0.00001 0.00001 3.11762 D3 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.27173 -0.00000 0.00000 -0.00000 -0.00000 1.27172 D6 -0.83374 0.00000 0.00000 -0.00000 -0.00000 -0.83374 D7 -2.93257 -0.00000 0.00000 -0.00000 -0.00000 -2.93258 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D10 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 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0.00000 0.00000 1.34268 D67 0.30196 -0.00000 0.00000 -0.00000 -0.00000 0.30196 D68 -2.86678 0.00000 0.00000 0.00000 0.00000 -2.86677 D69 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D71 3.10431 -0.00000 0.00000 -0.00000 -0.00000 3.10431 D72 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D73 2.87551 -0.00000 0.00000 -0.00004 -0.00004 2.87547 D74 -0.26741 -0.00000 0.00000 -0.00003 -0.00003 -0.26745 D75 -0.28198 -0.00000 0.00000 -0.00004 -0.00004 -0.28202 D76 2.85828 -0.00000 0.00000 -0.00003 -0.00003 2.85825 D77 3.13017 0.00000 0.00000 -0.00000 -0.00000 3.13017 D78 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D79 -0.01011 0.00000 0.00000 -0.00000 -0.00000 -0.01011 D80 3.11295 -0.00000 0.00000 -0.00000 -0.00000 3.11295 D81 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13327 D82 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D83 0.00702 0.00000 0.00000 0.00000 0.00000 0.00703 D84 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14031 D85 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D88 0.01521 0.00000 0.00000 0.00000 0.00000 0.01521 D89 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00679 0.00000 0.00000 0.00000 0.00000 0.00679 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D95 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13333 -0.00000 0.00000 -0.00000 -0.00000 -3.13333 D99 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D100 0.00471 0.00000 0.00000 -0.00000 -0.00000 0.00471 D101 -3.12630 0.00000 0.00000 0.00000 0.00000 -3.12630 D102 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D105 -0.01236 -0.00000 0.00000 -0.00000 -0.00000 -0.01236 D106 3.12631 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D111 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D112 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D113 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D116 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00390 -0.00000 0.00000 -0.00000 -0.00000 -0.00390 D124 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 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 0.000024 0.000004 NO Predicted change in Energy=-1.312329D-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) 1.735 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7133 -DE/DX = 0.0 ! ! R3 R(2,31) 1.353 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3426 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4021 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9769 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3485 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3448 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4444 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3208 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3572 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3211 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3042 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3775 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1624 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5524 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.564 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5236 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5032 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0936 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4688 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4289 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4023 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4017 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0851 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4019 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4009 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3856 -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) 1.3951 -DE/DX = 0.0 ! ! R44 R(26,31) 1.396 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3861 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3858 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0841 -DE/DX = 0.0 ! ! R50 R(30,31) 1.385 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6524 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.4041 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6612 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9404 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3641 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4231 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2495 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3031 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1854 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5515 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2616 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4805 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9458 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5707 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6515 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8401 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4814 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5206 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5836 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6136 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8655 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3885 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2469 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3188 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6476 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3495 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.4822 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4243 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9922 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4865 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.054 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3264 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2102 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3785 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6205 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6744 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6217 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2748 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5842 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7946 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.605 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.439 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.699 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8474 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0162 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6521 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3262 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1888 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9179 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8933 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8097 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2368 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9452 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.76 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3063 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9316 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9634 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0611 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9752 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7526 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9323 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3148 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8068 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3281 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8634 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3186 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6349 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0406 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0107 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5547 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4346 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6116 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9626 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4257 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1768 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3503 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.473 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3177 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4498 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2325 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3419 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6294 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0286 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9734 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.04 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0393 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6263 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3876 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.339 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.8643 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.77 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.0242 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1541 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.2154 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.2122 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6267 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.0613 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5242 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.7237 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.3378 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.4237 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.9147 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.0238 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.9379 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0519 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5171 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0694 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6303 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1655 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5537 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4582 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.032 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7752 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9718 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.8488 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.127 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.7797 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.8426 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.8793 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.2141 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.4946 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.7835 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.8769 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.2807 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.6631 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9386 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.7586 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2976 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.9779 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.0924 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.9638 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.6883 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.7464 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.833 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.5053 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5813 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0254 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8879 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6674 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7156 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4704 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8168 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2314 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0454 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8185 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1334 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6807 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3717 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1832 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.5155 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9296 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.3009 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.254 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7304 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8638 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8637 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2696 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7523 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.3237 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.1586 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.7654 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3453 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7166 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5794 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3587 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5231 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0005 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4026 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9262 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3557 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8234 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.596 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8717 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8588 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.051 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.389 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4187 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9674 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.17 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2251 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9776 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0054 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5266 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7911 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.27 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.124 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8362 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0124 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9727 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7079 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1246 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8227 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0098 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9639 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0262 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.004 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9861 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9733 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0162 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0168 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9937 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0055 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.954 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9838 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0566 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8162 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.019 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2233 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964147 7.975540 6.693355 2 9 0 -1.999296 10.813151 2.800567 3 9 0 2.382594 9.366903 -0.039971 4 8 0 1.081471 8.427449 4.474814 5 7 0 1.112732 11.201110 5.092206 6 7 0 2.117572 10.929024 5.949314 7 7 0 2.699239 12.613264 4.557537 8 7 0 -0.488849 7.381092 6.490152 9 7 0 3.764182 4.213631 11.972956 10 6 0 3.042222 11.800592 5.588992 11 6 0 1.476796 12.202161 4.271311 12 6 0 -0.110675 10.433588 5.114461 13 6 0 -0.055620 9.193680 4.182002 14 6 0 -1.352211 8.341264 4.377542 15 6 0 -1.363542 7.116946 3.455196 16 6 0 -1.474793 7.893218 5.807161 17 6 0 -2.183719 7.277525 8.049447 18 6 0 -0.864189 7.032603 7.768893 19 6 0 2.979996 4.694076 11.262083 20 6 0 0.123379 6.438857 8.679764 21 6 0 -0.114994 6.362607 10.059540 22 6 0 0.815606 5.789122 10.909367 23 6 0 2.015264 5.284082 10.388635 24 6 0 2.268894 5.361925 9.013075 25 6 0 1.328603 5.934756 8.171810 26 6 0 0.066463 9.647614 2.732747 27 6 0 1.182921 9.292704 1.975276 28 6 0 1.296063 9.724346 0.662984 29 6 0 0.330573 10.509349 0.053107 30 6 0 -0.787960 10.870527 0.796543 31 6 0 -0.899101 10.438701 2.107756 32 1 0 3.996888 11.854826 6.095003 33 1 0 0.828083 12.596887 3.501702 34 1 0 0.904309 7.985732 5.327961 35 1 0 -2.211720 8.974574 4.140778 36 1 0 -2.733753 7.069972 8.956134 37 1 0 -1.028797 6.769990 10.479511 38 1 0 0.624073 5.737006 11.975680 39 1 0 3.197528 4.971252 8.610949 40 1 0 1.519695 5.988992 7.105928 41 1 0 1.957300 8.680199 2.419937 42 1 0 0.453406 10.828075 -0.975820 43 1 0 -1.575999 11.482666 0.371977 44 1 0 -0.940586 11.085166 4.835913 45 1 0 -0.253853 10.109018 6.146633 46 1 0 -0.481168 6.499092 3.637254 47 1 0 -2.256679 6.513200 3.635050 48 1 0 -1.363559 7.424954 2.406753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912920 0.000000 3 F 8.709835 5.418602 0.000000 4 O 4.636073 4.240967 4.791532 0.000000 5 N 5.439571 3.884179 5.596079 2.841715 0.000000 6 N 5.924571 5.184269 6.195321 3.083105 1.348469 7 N 7.625231 5.329501 5.637038 4.488325 2.190217 8 N 2.553774 5.260563 7.404805 2.760861 4.371711 9 N 9.343263 12.684797 13.144407 9.009736 10.158729 10 C 7.206047 5.845277 6.167915 4.057589 2.080651 11 C 6.591859 4.021897 5.238923 3.800808 1.344810 12 C 4.083775 3.010825 5.824292 2.419701 1.444407 13 C 4.031165 2.882521 4.878520 1.402078 2.494653 14 C 2.845186 3.002631 5.874958 2.437150 3.842579 15 C 3.712788 3.807185 5.595716 2.955525 5.048973 16 C 1.735019 4.223828 7.158222 2.931730 4.260117 17 C 1.713265 6.331304 9.521314 4.976123 5.916620 18 C 2.540814 6.345493 8.773193 4.072118 5.333791 19 C 8.183772 11.568652 12.244535 7.975557 9.159452 20 C 3.979954 7.629230 9.471604 4.749109 6.043876 21 C 4.695788 8.720701 10.828844 6.073242 7.042218 22 C 6.069737 9.945712 11.625144 6.959520 7.950928 23 C 6.759702 10.211077 11.205365 6.762101 7.992368 24 C 6.292599 9.302074 9.900022 5.603858 7.127833 25 C 4.977784 7.982725 8.962359 4.465688 6.104510 26 C 5.259928 2.372855 3.623704 2.356658 3.012486 27 C 6.418206 3.622067 2.346475 2.647007 3.655433 28 C 7.587694 4.076046 1.342557 4.032126 4.672521 29 C 7.833790 3.615124 2.350454 4.944658 5.146146 30 C 6.920198 2.342378 3.607361 4.795110 4.708995 31 C 5.599937 1.353007 4.065834 3.683851 3.679087 32 H 7.991427 6.920450 6.814222 4.782424 3.122707 33 H 6.776763 3.415755 5.039121 4.288981 2.135163 34 H 4.102361 4.776290 5.736519 0.976913 3.230739 35 H 2.842511 2.285095 6.224171 3.355001 4.112744 36 H 2.448123 7.241673 10.601076 6.039943 6.840445 37 H 4.419718 8.732423 11.359624 6.576989 7.296851 38 H 6.766780 10.808886 12.674558 7.981897 8.802127 39 H 7.118227 9.741423 9.737777 5.790562 7.452453 40 H 4.921527 7.361518 7.951023 3.613984 5.602399 41 H 6.555859 4.510989 2.589129 2.247994 3.769523 42 H 8.867518 4.503007 2.594725 5.988896 6.115129 43 H 7.361162 2.554501 4.507395 5.764526 5.439587 44 H 4.149057 2.310302 6.145747 3.358953 2.072497 45 H 3.492325 3.839081 6.765772 2.721350 2.042556 46 H 4.205334 4.649286 5.472428 2.619524 5.173623 47 H 3.462972 4.387731 6.570560 3.938629 5.954220 48 H 4.608686 3.469745 4.877632 3.355599 5.253859 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.435511 6.424525 0.000000 9 N 9.170174 11.255060 7.627727 0.000000 10 C 1.320773 1.357193 5.728223 9.941740 0.000000 11 C 2.201628 1.321097 5.659480 11.329787 2.085211 12 C 2.430540 3.599551 3.369462 10.036999 3.469098 13 C 3.295084 4.407247 2.966601 10.004536 4.286285 14 C 4.605037 5.890384 2.475974 10.045156 5.722378 15 C 5.733299 6.923211 3.169514 10.357365 6.774982 16 C 4.705467 6.423623 1.304161 8.888377 5.976504 17 C 6.020391 8.031614 2.305366 7.756217 7.336378 18 C 5.232960 7.358981 1.377499 6.858758 6.538023 19 C 8.236739 10.379947 6.482613 1.162374 9.093427 20 C 5.620833 7.858187 2.461103 5.390009 6.842566 21 C 6.536855 8.789918 3.730631 4.829831 7.715277 22 C 7.260566 9.511189 4.874980 3.508204 8.330784 23 C 7.182159 9.390764 5.085883 2.591265 8.158194 24 C 6.356267 8.521675 4.248214 3.509325 7.333404 25 C 5.523103 7.716481 2.867576 4.831462 6.634415 26 C 4.024346 4.365369 4.423074 11.339433 4.652805 27 C 4.398192 4.471399 5.180075 11.507106 4.775505 28 C 5.483741 5.047999 6.529368 12.820884 5.623649 29 C 6.175334 5.506988 7.203679 13.910734 6.298124 30 C 5.915792 5.416896 6.684520 13.782179 6.205070 31 C 4.909002 4.866025 5.359354 12.562638 5.432107 32 H 2.100039 2.150098 6.347620 9.643254 1.081838 33 H 3.230380 2.148553 6.153833 12.274437 3.145358 34 H 3.243617 5.022885 1.912373 8.158650 4.380863 35 H 5.082662 6.126277 3.320697 10.941709 6.139024 36 H 6.889746 8.921499 3.349247 7.712525 8.190134 37 H 6.907958 9.116572 4.071851 5.633648 8.111555 38 H 8.093496 10.325603 5.833749 3.490123 9.132596 39 H 6.614050 8.664802 4.888199 3.492589 7.469687 40 H 5.108731 7.194901 2.520193 5.646024 6.196280 41 H 4.188007 4.537489 4.923207 10.699309 4.577862 42 H 7.123000 6.232872 8.277093 14.912508 7.123519 43 H 6.712353 6.088910 7.445594 14.694867 6.974689 44 H 3.258277 3.957385 4.081757 10.967690 4.116032 45 H 2.516943 4.185358 2.759494 9.211201 3.746531 46 H 5.632350 6.953057 2.986136 9.629655 6.658037 47 H 6.632450 7.913462 3.468439 10.538475 7.736457 48 H 6.078365 6.931865 4.176265 11.318947 6.977375 11 12 13 14 15 11 C 0.000000 12 C 2.521669 0.000000 13 C 3.377459 1.552380 0.000000 14 C 4.787597 2.542102 1.563968 0.000000 15 C 5.881579 3.914454 2.559635 1.532907 0.000000 16 C 5.444052 2.965491 2.519206 1.503191 2.479257 17 C 7.205950 4.782509 4.812233 3.912267 4.669649 18 C 6.666155 4.379555 4.264953 3.667700 4.343322 19 C 10.368310 8.960330 8.921264 8.914422 9.256571 20 C 7.381183 5.359482 5.277400 4.930074 5.474198 21 C 8.374830 6.405210 6.524105 6.142548 6.763524 22 C 9.253541 7.483983 7.589959 7.340136 7.878862 23 C 9.250482 7.671633 7.622061 7.537871 7.927691 24 C 8.360656 6.825197 6.589763 6.593712 6.867656 25 C 7.383510 5.626579 5.334344 5.232066 5.558027 26 C 3.298776 2.514298 1.523581 2.534667 2.995184 27 C 3.717940 3.581827 2.532475 3.619808 3.661770 28 C 4.380897 4.722032 3.806855 4.766992 4.654942 29 C 4.687502 5.081116 4.350621 5.121824 5.094372 30 C 4.356188 4.392498 3.848307 4.420305 4.635634 31 C 3.665467 3.108362 2.562037 3.123536 3.614603 32 H 3.130073 4.455721 5.211918 6.626285 7.625634 33 H 1.081173 2.856942 3.581279 4.861183 5.902130 34 H 4.384349 2.658529 1.921932 2.474184 3.066788 35 H 4.903010 2.737000 2.167596 1.093569 2.154115 36 H 8.125002 5.740462 5.871530 4.948571 5.669216 37 H 8.621382 6.561148 6.817622 6.309321 7.040840 38 H 10.093694 8.347100 8.552894 8.271612 8.857397 39 H 8.606940 7.280574 6.930183 7.069572 7.210350 40 H 6.829375 5.135999 4.615299 4.607073 4.786771 41 H 4.007828 3.822480 2.724038 3.860046 3.813595 42 H 5.519766 6.129056 5.434472 6.172760 6.058687 43 H 5.004201 5.073351 4.697584 5.095393 5.348914 44 H 2.722166 1.091281 2.188261 2.812213 4.222801 45 H 3.300489 1.091433 2.176446 2.731489 4.174655 46 H 6.063055 4.218965 2.781842 2.168026 1.092461 47 H 6.834320 4.707805 3.511238 2.170524 1.092955 48 H 5.862243 4.237131 2.826766 2.173422 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.430946 0.000000 18 C 2.227529 1.371079 0.000000 19 C 7.735363 6.607511 5.696389 0.000000 20 C 3.594602 2.534436 1.468846 4.227635 0.000000 21 C 4.719591 3.026082 2.501449 3.716056 1.402290 22 C 5.975420 4.403457 3.772337 2.451147 2.423317 23 C 6.322815 5.203564 4.267508 1.428891 2.798745 24 C 5.540805 4.942051 3.762361 2.451475 2.423657 25 C 4.157663 3.762235 2.485145 3.717012 1.401678 26 C 3.860751 6.240828 5.750405 10.284735 6.757689 27 C 4.868814 7.231236 6.547115 10.517683 7.363235 28 C 6.123173 8.523829 7.899755 11.852433 8.742905 29 C 6.573631 8.983752 8.546846 12.902635 9.541018 30 C 5.868765 8.213551 7.959217 12.722955 9.089301 31 C 4.527306 6.851786 6.606905 11.482588 7.761153 32 H 6.761397 7.935455 7.048817 8.888708 7.142673 33 H 5.722140 7.618960 7.213458 11.283115 8.076525 34 H 2.428646 4.176598 3.161359 7.096287 3.773229 35 H 2.118779 4.261274 4.330163 9.797427 5.699556 36 H 3.489806 1.080600 2.214996 6.603727 2.939028 37 H 4.826117 2.738001 2.728280 4.581731 2.162463 38 H 6.863316 5.066774 4.646563 2.673443 3.406810 39 H 6.183017 5.881497 4.632037 2.674445 3.407197 40 H 3.778866 4.033091 2.685432 4.591613 2.151519 41 H 4.885887 7.127897 6.267910 9.752878 6.897268 42 H 7.638074 10.050686 9.623496 13.920340 10.611524 43 H 6.514262 8.774741 8.661645 13.617506 9.866469 44 H 3.378940 5.135203 5.003147 9.874850 6.123348 45 H 2.552589 3.919495 3.531086 8.120789 4.475392 46 H 2.763942 4.792920 4.183512 8.565965 5.078977 47 H 2.689584 4.480671 4.392888 9.428872 5.578471 48 H 3.434301 5.703893 5.399616 10.234307 6.521812 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410295 1.401929 0.000000 24 C 2.789153 2.427028 1.400912 0.000000 25 C 2.414654 2.789013 2.410227 1.385644 0.000000 26 C 8.031568 9.072280 9.025012 7.915829 6.705349 27 C 8.696285 9.603540 9.356626 8.133940 7.049402 28 C 10.079069 10.986591 10.715479 9.471069 8.410976 29 C 10.840788 11.847960 11.703193 10.513519 9.372102 30 C 10.323630 11.430717 11.448784 10.353765 9.123389 31 C 8.969962 10.100849 10.180205 9.137465 7.875337 32 H 7.923989 8.372062 8.095480 7.325222 6.817632 33 H 9.097301 10.060781 10.115155 9.208466 8.151344 34 H 5.105032 5.998754 5.843249 4.725095 3.531856 35 H 6.800762 8.070043 8.397788 7.540982 6.166327 36 H 2.928440 4.248957 5.272060 5.286505 4.290293 37 H 1.085068 2.132768 3.388582 3.873996 3.403004 38 H 2.146903 1.084631 2.158532 3.409274 3.873615 39 H 3.873898 3.409573 2.157725 1.084754 2.148037 40 H 3.396412 3.873220 3.393914 2.142830 1.084233 41 H 8.247979 9.040586 8.662397 7.387658 6.404432 42 H 11.918165 12.914329 12.740726 11.530517 10.411036 43 H 11.054339 12.213631 12.314749 11.265666 10.002670 44 H 7.090165 8.247371 8.557006 7.778492 6.542488 45 H 5.419014 6.518349 6.813478 6.092260 4.902037 46 H 6.434163 7.420869 7.299970 6.144545 4.914869 47 H 6.773740 7.929622 8.085242 7.122457 5.811285 48 H 7.826407 8.928558 8.928058 7.816284 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.408677 1.386084 0.000000 29 C 2.827156 2.429291 1.385767 0.000000 30 C 2.444268 2.786271 2.382168 1.390778 0.000000 31 C 1.395976 2.380268 2.723310 2.395553 1.384957 32 H 5.623592 5.608479 6.429637 7.194211 7.206753 33 H 3.141587 3.656981 4.065564 4.061789 3.593021 34 H 3.193582 3.609196 4.993823 5.875533 5.632013 35 H 2.761458 4.039083 4.996174 5.052508 4.099468 36 H 7.294929 8.307422 9.594867 10.024136 9.209194 37 H 8.336226 9.142089 10.511775 11.159775 10.518188 38 H 10.051646 10.628423 12.013640 12.845588 12.382244 39 H 8.137885 8.171031 9.453974 10.588985 10.571211 40 H 5.884055 6.111589 7.450800 8.461083 8.304396 41 H 2.146859 1.082843 2.148107 3.404984 3.869031 42 H 3.911098 3.405660 2.148014 1.084143 2.164270 43 H 3.411500 3.870160 3.380105 2.164264 1.084424 44 H 2.739345 3.988163 4.926233 4.982233 4.047947 45 H 3.459785 4.486748 5.711447 6.134564 5.430344 46 H 3.321328 3.651798 4.733614 5.439411 5.222375 47 H 4.004459 4.723488 5.636188 5.957633 5.403754 48 H 2.662978 3.187354 3.924478 4.233583 3.846565 31 32 33 34 35 31 C 0.000000 32 H 6.471032 0.000000 33 H 3.095806 4.161392 0.000000 34 H 4.431598 5.012213 4.960220 0.000000 35 H 2.828394 7.117700 4.771790 3.478052 0.000000 36 H 7.849494 8.739704 8.543085 5.218980 5.204583 37 H 9.141255 8.386714 9.278500 5.635015 6.814619 38 H 11.036390 9.131592 10.904490 7.023352 8.939198 39 H 9.432226 7.372419 9.479925 5.012380 8.078922 40 H 7.115631 6.447207 7.558641 2.743509 5.623990 41 H 3.368800 5.267284 4.217320 3.169807 4.519809 42 H 3.389592 7.975401 4.828797 6.929638 6.059533 43 H 2.135646 7.996787 4.100765 6.553033 4.571490 44 H 2.804011 5.153283 2.682091 3.640363 2.559999 45 H 4.103360 4.595575 3.788897 2.553411 3.023849 46 H 4.246710 7.401176 6.238238 2.643508 3.062083 47 H 4.425517 8.584372 6.822374 3.876357 2.513193 48 H 3.063950 7.871553 5.722858 3.740475 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.305979 0.000000 38 H 4.708444 2.457144 0.000000 39 H 6.301100 4.958710 4.304702 0.000000 40 H 4.762730 4.299515 4.957834 2.473056 0.000000 41 H 8.204918 8.804680 10.087224 7.322778 5.421495 42 H 11.087157 12.242940 13.917236 11.564546 9.479892 43 H 9.721112 11.165616 13.133881 11.535412 9.225501 44 H 6.026065 7.104838 9.056889 8.291853 6.097290 45 H 4.824832 5.524806 7.339144 6.661946 4.586974 46 H 5.804354 6.869480 8.445808 6.372185 4.036750 47 H 5.371362 6.958468 8.858178 7.542251 5.155850 48 H 6.700585 8.106199 9.917873 8.081845 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290249 0.000000 43 H 4.952995 2.522604 0.000000 44 H 4.474209 5.982103 4.526420 0.000000 45 H 4.562782 7.193511 6.081253 1.772697 0.000000 46 H 3.490733 6.394840 6.057779 4.762344 4.402297 47 H 4.891830 6.871887 5.983858 4.906837 4.821750 48 H 3.550200 5.130731 4.544278 4.413262 4.735225 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774815 1.771348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304979 0.0724300 0.0656286 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09361 -24.81305 -24.80011 -19.22919 -14.49463 Alpha occ. eigenvalues -- -14.42763 -14.42514 -14.40919 -14.39436 -10.33360 Alpha occ. eigenvalues -- -10.32900 -10.32676 -10.32558 -10.30185 -10.29725 Alpha occ. eigenvalues -- -10.29122 -10.28907 -10.28704 -10.28628 -10.28080 Alpha occ. eigenvalues -- -10.27873 -10.27257 -10.27091 -10.26918 -10.26857 Alpha occ. eigenvalues -- -10.26229 -10.26071 -10.25946 -10.25834 -10.25480 Alpha occ. eigenvalues -- -10.23371 -8.06221 -5.99917 -5.99550 -5.99290 Alpha occ. eigenvalues -- -1.26943 -1.25996 -1.11742 -1.07121 -1.01993 Alpha occ. eigenvalues -- -0.94317 -0.93683 -0.91093 -0.90841 -0.87416 Alpha occ. eigenvalues -- -0.85623 -0.84497 -0.82938 -0.80516 -0.79481 Alpha occ. eigenvalues -- -0.78370 -0.76726 -0.75921 -0.69917 -0.68642 Alpha occ. eigenvalues -- -0.67014 -0.65633 -0.65170 -0.64834 -0.62845 Alpha occ. eigenvalues -- -0.61659 -0.61442 -0.58510 -0.58245 -0.56549 Alpha occ. eigenvalues -- -0.55849 -0.55620 -0.54353 -0.53578 -0.52049 Alpha occ. eigenvalues -- -0.50927 -0.50054 -0.49812 -0.49032 -0.48400 Alpha occ. eigenvalues -- -0.48036 -0.47806 -0.46644 -0.46199 -0.45965 Alpha occ. eigenvalues -- -0.45390 -0.45148 -0.44841 -0.44233 -0.44098 Alpha occ. eigenvalues -- -0.43230 -0.42547 -0.42172 -0.41543 -0.40053 Alpha occ. eigenvalues -- -0.40022 -0.39519 -0.39429 -0.38587 -0.38253 Alpha occ. eigenvalues -- -0.37812 -0.37390 -0.36980 -0.36178 -0.35679 Alpha occ. eigenvalues -- -0.35110 -0.34705 -0.31909 -0.31571 -0.30451 Alpha occ. eigenvalues -- -0.30270 -0.30032 -0.29532 -0.28707 -0.28005 Alpha occ. eigenvalues -- -0.27248 -0.25650 -0.24695 Alpha virt. eigenvalues -- -0.06588 -0.03461 -0.02076 -0.01549 0.00006 Alpha virt. eigenvalues -- 0.01208 0.01456 0.03425 0.03539 0.05889 Alpha virt. eigenvalues -- 0.08350 0.09100 0.10424 0.10608 0.11043 Alpha virt. eigenvalues -- 0.12241 0.12996 0.13693 0.13867 0.14597 Alpha virt. eigenvalues -- 0.15484 0.15523 0.16074 0.16360 0.17265 Alpha virt. eigenvalues -- 0.17458 0.17691 0.18169 0.18455 0.18594 Alpha virt. eigenvalues -- 0.18930 0.19866 0.20167 0.20860 0.21692 Alpha virt. eigenvalues -- 0.22689 0.23285 0.23696 0.24200 0.25080 Alpha virt. eigenvalues -- 0.25561 0.26372 0.26868 0.27476 0.28408 Alpha virt. eigenvalues -- 0.29013 0.30268 0.30692 0.31433 0.32180 Alpha virt. eigenvalues -- 0.33073 0.33587 0.34388 0.35287 0.36894 Alpha virt. eigenvalues -- 0.37509 0.39178 0.39676 0.40455 0.41010 Alpha virt. eigenvalues -- 0.43957 0.43975 0.45255 0.47287 0.48334 Alpha virt. eigenvalues -- 0.49321 0.49957 0.50713 0.51254 0.51931 Alpha virt. eigenvalues -- 0.52371 0.53435 0.53767 0.53909 0.54552 Alpha virt. eigenvalues -- 0.54609 0.55568 0.55745 0.56402 0.56882 Alpha virt. eigenvalues -- 0.57270 0.57863 0.58221 0.58761 0.59198 Alpha virt. eigenvalues -- 0.59280 0.59550 0.59890 0.60486 0.60592 Alpha virt. eigenvalues -- 0.60715 0.61588 0.61752 0.62573 0.63080 Alpha virt. eigenvalues -- 0.64218 0.64384 0.65737 0.66116 0.66416 Alpha virt. eigenvalues -- 0.66505 0.66989 0.67576 0.68492 0.69332 Alpha virt. eigenvalues -- 0.70737 0.70993 0.71518 0.72348 0.73256 Alpha virt. eigenvalues -- 0.73428 0.74492 0.74942 0.75825 0.77313 Alpha virt. eigenvalues -- 0.77555 0.78283 0.78918 0.79210 0.79496 Alpha virt. eigenvalues -- 0.80170 0.80365 0.80531 0.81186 0.82183 Alpha virt. eigenvalues -- 0.82672 0.82961 0.83200 0.83592 0.84682 Alpha virt. eigenvalues -- 0.84837 0.85016 0.85825 0.86241 0.86990 Alpha virt. eigenvalues -- 0.87524 0.87848 0.88451 0.88962 0.89215 Alpha virt. eigenvalues -- 0.89852 0.90067 0.90868 0.91451 0.92466 Alpha virt. eigenvalues -- 0.93227 0.93367 0.94439 0.95093 0.95305 Alpha virt. eigenvalues -- 0.96281 0.97109 0.97310 0.98659 0.99396 Alpha virt. eigenvalues -- 1.01058 1.01392 1.02540 1.02828 1.03056 Alpha virt. eigenvalues -- 1.04157 1.05732 1.07572 1.09874 1.11037 Alpha virt. eigenvalues -- 1.11296 1.11471 1.12304 1.12768 1.13701 Alpha virt. eigenvalues -- 1.14621 1.15705 1.17380 1.17894 1.18607 Alpha virt. eigenvalues -- 1.19619 1.20702 1.21305 1.21668 1.22540 Alpha virt. eigenvalues -- 1.23424 1.24341 1.25674 1.27397 1.28020 Alpha virt. eigenvalues -- 1.29098 1.29429 1.29963 1.31402 1.31778 Alpha virt. eigenvalues -- 1.33465 1.34000 1.35313 1.35707 1.36364 Alpha virt. eigenvalues -- 1.37101 1.37426 1.37873 1.38168 1.38292 Alpha virt. eigenvalues -- 1.39008 1.39881 1.40931 1.41573 1.42723 Alpha virt. eigenvalues -- 1.43823 1.43939 1.44753 1.46181 1.47742 Alpha virt. eigenvalues -- 1.47958 1.49117 1.49873 1.50950 1.51371 Alpha virt. eigenvalues -- 1.51852 1.52553 1.52978 1.54606 1.55017 Alpha virt. eigenvalues -- 1.56034 1.57553 1.60200 1.61299 1.63706 Alpha virt. eigenvalues -- 1.64274 1.66992 1.67175 1.69111 1.70157 Alpha virt. eigenvalues -- 1.71263 1.74318 1.75550 1.75942 1.76662 Alpha virt. eigenvalues -- 1.77510 1.77874 1.78489 1.79820 1.80537 Alpha virt. eigenvalues -- 1.80890 1.81461 1.82456 1.82656 1.83847 Alpha virt. eigenvalues -- 1.83903 1.84939 1.86073 1.86745 1.87674 Alpha virt. eigenvalues -- 1.88024 1.89066 1.89499 1.90469 1.91328 Alpha virt. eigenvalues -- 1.92315 1.93016 1.93388 1.93965 1.94350 Alpha virt. eigenvalues -- 1.94845 1.94989 1.95615 1.96233 1.97002 Alpha virt. eigenvalues -- 1.97198 1.97787 1.98113 1.98735 1.99481 Alpha virt. eigenvalues -- 2.01193 2.01578 2.03292 2.03960 2.05643 Alpha virt. eigenvalues -- 2.05927 2.07013 2.07319 2.08138 2.08854 Alpha virt. eigenvalues -- 2.10306 2.10656 2.11392 2.12086 2.12307 Alpha virt. eigenvalues -- 2.12775 2.14351 2.15448 2.16142 2.17089 Alpha virt. eigenvalues -- 2.17683 2.19252 2.21637 2.23370 2.23592 Alpha virt. eigenvalues -- 2.24234 2.25078 2.25793 2.27222 2.27509 Alpha virt. eigenvalues -- 2.28451 2.29146 2.29658 2.30149 2.30937 Alpha virt. eigenvalues -- 2.31285 2.32601 2.33195 2.33608 2.34437 Alpha virt. eigenvalues -- 2.35792 2.36228 2.36855 2.37429 2.38171 Alpha virt. eigenvalues -- 2.39911 2.40622 2.41057 2.41222 2.42118 Alpha virt. eigenvalues -- 2.42417 2.44452 2.45343 2.45893 2.46575 Alpha virt. eigenvalues -- 2.48508 2.49598 2.49981 2.50821 2.51063 Alpha virt. eigenvalues -- 2.51974 2.52523 2.53214 2.54397 2.55081 Alpha virt. eigenvalues -- 2.56677 2.57647 2.58387 2.58896 2.59560 Alpha virt. eigenvalues -- 2.60170 2.60929 2.62465 2.63219 2.63917 Alpha virt. eigenvalues -- 2.64481 2.65336 2.66015 2.66612 2.66884 Alpha virt. eigenvalues -- 2.67709 2.69439 2.69674 2.70985 2.71941 Alpha virt. eigenvalues -- 2.72911 2.74104 2.75606 2.76417 2.76779 Alpha virt. eigenvalues -- 2.78844 2.79157 2.81041 2.82645 2.83327 Alpha virt. eigenvalues -- 2.84271 2.84426 2.85664 2.87873 2.89403 Alpha virt. eigenvalues -- 2.90968 2.92201 2.92754 2.94640 2.95585 Alpha virt. eigenvalues -- 2.97197 2.98298 3.03521 3.05176 3.06403 Alpha virt. eigenvalues -- 3.07198 3.07970 3.09276 3.10060 3.14253 Alpha virt. eigenvalues -- 3.15932 3.18854 3.19419 3.20594 3.22867 Alpha virt. eigenvalues -- 3.24672 3.26777 3.27997 3.31050 3.34832 Alpha virt. eigenvalues -- 3.37632 3.38111 3.40047 3.41227 3.47474 Alpha virt. eigenvalues -- 3.48802 3.49581 3.50196 3.51340 3.53059 Alpha virt. eigenvalues -- 3.54137 3.59065 3.60859 3.79130 3.80834 Alpha virt. eigenvalues -- 3.85333 3.97742 4.05168 4.07689 4.08338 Alpha virt. eigenvalues -- 4.11586 4.13068 4.14927 4.17121 4.17300 Alpha virt. eigenvalues -- 4.20363 4.24683 4.27016 4.28805 4.32820 Alpha virt. eigenvalues -- 4.35575 4.40381 4.42391 4.44411 4.45924 Alpha virt. eigenvalues -- 4.47398 4.49236 4.54840 4.65635 4.66479 Alpha virt. eigenvalues -- 4.70446 4.77671 4.88540 4.92880 5.33142 Alpha virt. eigenvalues -- 5.80150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.267192 -0.000061 0.000000 -0.000455 -0.000013 -0.000002 2 F -0.000061 9.099842 0.000000 0.000018 -0.000071 -0.000001 3 F 0.000000 0.000000 9.093672 0.000000 -0.000000 -0.000000 4 O -0.000455 0.000018 0.000000 8.240945 -0.002861 0.003437 5 N -0.000013 -0.000071 -0.000000 -0.002861 6.736533 0.290662 6 N -0.000002 -0.000001 -0.000000 0.003437 0.290662 6.790809 7 N -0.000000 -0.000000 0.000000 -0.000041 -0.077154 -0.069643 8 N -0.081543 -0.000000 0.000000 -0.019410 -0.000014 -0.000027 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000314 -0.118388 0.471509 11 C 0.000000 -0.000017 -0.000001 0.000576 0.378689 -0.108501 12 C 0.001390 -0.006426 0.000000 -0.061019 0.241606 -0.053300 13 C 0.001468 0.001715 -0.000033 0.233070 -0.053212 -0.002277 14 C -0.057758 -0.007252 0.000000 -0.045801 0.003917 -0.000007 15 C 0.000588 -0.000112 -0.000000 -0.005555 -0.000094 0.000000 16 C 0.314689 0.000270 -0.000000 -0.010346 0.000049 -0.000039 17 C 0.315382 -0.000000 0.000000 -0.000046 0.000000 0.000001 18 C -0.084940 0.000000 0.000000 0.000491 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003177 0.000000 0.000000 0.000102 -0.000000 -0.000003 21 C 0.000250 -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 0.000048 -0.000000 -0.000000 -0.000129 0.000000 0.000003 26 C -0.000224 -0.061569 0.003657 -0.052459 -0.003796 0.000010 27 C 0.000003 0.002933 -0.038331 -0.008395 0.000833 0.000034 28 C 0.000000 -0.000062 0.285531 0.000772 -0.000018 0.000002 29 C 0.000000 0.002973 -0.043344 -0.000008 0.000014 0.000000 30 C -0.000001 -0.042905 0.003370 -0.000057 -0.000005 0.000001 31 C -0.000021 0.281055 0.000109 0.002980 -0.001091 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005345 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0.000100 0.002663 -0.000237 2 F 0.000063 0.014126 0.000133 -0.000005 -0.000002 0.000054 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003341 -0.002080 0.011393 0.000151 0.000030 5 N 0.000000 -0.033167 -0.033524 -0.000001 0.000001 -0.000000 6 N 0.000000 0.002899 0.004928 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000122 -0.000203 0.000000 0.000000 -0.000000 8 N 0.000000 0.000175 0.002137 0.004449 -0.000293 0.000105 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000215 0.000011 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000994 0.003972 -0.000000 -0.000000 0.000000 12 C 0.000005 0.369213 0.379459 0.000428 -0.000069 0.000049 13 C -0.000123 -0.031453 -0.034614 -0.006808 0.004711 -0.008569 14 C -0.000001 0.000980 -0.009495 -0.034602 -0.031117 -0.030391 15 C 0.000001 -0.000128 0.000035 0.386435 0.385773 0.383953 16 C -0.000000 0.000403 0.005479 -0.009109 -0.003634 0.005868 17 C 0.000000 0.000001 -0.000124 -0.000004 -0.000104 0.000001 18 C -0.000000 -0.000012 0.000677 0.000037 -0.000030 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000031 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.005379 -0.008434 0.005567 -0.001989 0.000059 0.007836 27 C 0.000191 -0.000141 -0.000089 0.000513 0.000015 0.000102 28 C 0.002804 0.000007 0.000000 -0.000001 0.000001 -0.000091 29 C -0.027167 -0.000013 -0.000000 -0.000001 -0.000000 -0.000012 30 C 0.368903 0.000196 0.000000 0.000004 -0.000000 -0.000042 31 C -0.030055 -0.000114 0.000123 0.000056 0.000072 0.001220 32 H -0.000000 0.000005 -0.000017 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000831 -0.000099 -0.000000 0.000000 0.000000 34 H -0.000000 0.000055 0.002397 0.000111 -0.000050 -0.000035 35 H 0.000003 0.000818 0.000167 0.004774 -0.003261 -0.003371 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 0.000066 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000060 0.000003 -0.000011 42 H -0.004842 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509575 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.520290 -0.019964 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019964 0.512502 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.540277 -0.026445 -0.024934 47 H -0.000000 -0.000001 -0.000003 -0.026445 0.545135 -0.025609 48 H -0.000001 -0.000006 -0.000003 -0.024934 -0.025609 0.539728 Mulliken charges: 1 1 S 0.348083 2 F -0.300270 3 F -0.302859 4 O -0.592718 5 N -0.291217 6 N -0.287879 7 N -0.520361 8 N -0.534662 9 N -0.527374 10 C 0.182486 11 C 0.274401 12 C -0.110416 13 C 0.237213 14 C -0.177938 15 C -0.378967 16 C 0.059779 17 C -0.400063 18 C 0.271005 19 C 0.279587 20 C 0.055222 21 C -0.154348 22 C -0.114752 23 C 0.031802 24 C -0.110724 25 C -0.143750 26 C -0.051848 27 C -0.184674 28 C 0.356097 29 C -0.187893 30 C -0.184191 31 C 0.333622 32 H 0.163146 33 H 0.186257 34 H 0.355629 35 H 0.172399 36 H 0.209383 37 H 0.163146 38 H 0.176475 39 H 0.176369 40 H 0.170652 41 H 0.179490 42 H 0.173030 43 H 0.175258 44 H 0.181073 45 H 0.183669 46 H 0.155233 47 H 0.152034 48 H 0.154366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.348083 2 F -0.300270 3 F -0.302859 4 O -0.237089 5 N -0.291217 6 N -0.287879 7 N -0.520361 8 N -0.534662 9 N -0.527374 10 C 0.345632 11 C 0.460658 12 C 0.254327 13 C 0.237213 14 C -0.005539 15 C 0.082666 16 C 0.059779 17 C -0.190680 18 C 0.271005 19 C 0.279587 20 C 0.055222 21 C 0.008798 22 C 0.061723 23 C 0.031802 24 C 0.065646 25 C 0.026902 26 C -0.051848 27 C -0.005185 28 C 0.356097 29 C -0.014864 30 C -0.008934 31 C 0.333622 Electronic spatial extent (au): = 99905.8945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0719 Y= 0.6303 Z= -2.9837 Tot= 11.4842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.9080 YY= -194.3038 ZZ= -227.0265 XY= -90.8738 XZ= -84.0143 YZ= -6.7046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5048 YY= 12.1090 ZZ= -20.6138 XY= -90.8738 XZ= -84.0143 YZ= -6.7046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.0141 YYY= -5053.4872 ZZZ= -3810.0394 XYY= -947.1862 XXY= -1651.2030 XXZ= -1190.4514 XZZ= -936.8533 YZZ= -1528.2786 YYZ= -1196.9189 XYZ= -527.6242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4023.8049 YYYY= -92652.8941 ZZZZ= -57478.5290 XXXY= -2117.6769 XXXZ= -2715.5712 YYYX= -11129.1922 YYYZ= -26992.6353 ZZZX= -11693.2985 ZZZY= -23465.3118 XXYY= -15867.2337 XXZZ= -10651.0524 YYZZ= -21400.6942 XXYZ= -8306.5956 YYXZ= -4719.7701 ZZXY= -5078.4032 N-N= 3.122982857312D+03 E-N=-1.044559020117D+04 KE= 1.781209639499D+03 I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jan 8 07:54:51 2024. Job cpu time: 1 days 17 hours 47 minutes 43.3 seconds. Elapsed time: 0 days 10 hours 28 minutes 9.9 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1